smiles stringlengths 1 3.53k | augmented bool 2
classes |
|---|---|
OC(c1ccc(Cl)cc1)C(c1ccccc1)[NH+]1CCCCCC1 | false |
Br.CCC=C(C)C(=O)O.CNC | false |
CN1C=C(c2cc(-c3cnc4nc[nH]c4c3)ccn2)N(c2ccc(C(C)(C)C#N)cc2)C1O | false |
Cn1nc(C)c(c1)Nc1ncc(nc1)N | true |
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(SC)cc1 | false |
CC(C)c1n[nH]c(C2CN(C(=O)c3cnns3)CCO2)n1 | false |
CCC1(N2CCCC(C)C2)CCNCC1 | false |
c1c(C(Nc2c(C(F)(F)F)nn(c2)C)=O)n(nc1)C1CCCC1 | true |
CCCCc1c(O)cccc1CCC.CCCCc1c(O)cccc1CCC | false |
C#CC(CCC(C)COCCOCC)O[Si](C(C)C)(C(C)C)C(C)C | false |
COC(=NC(=O)CCl)N1CCOCC1 | false |
CCON=C(C(C)=NOCc1ccccc1N=[N+]=[N-])c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 | false |
O=C(CC1CCS(=O)(=O)C1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 | false |
CC(=O)Nc1cccc(-c2cccc(C3CCCN(C(=O)c4ccn[nH]4)C3)n2)c1 | false |
CCCCCCCCCC(C)C(=O)O[Si]Cl | false |
O=C(c1cccc(F)c1F)N1CCCC1c1ccc[nH]1 | false |
CC#CC(CC)OC(=O)Cc1cccs1 | false |
O=C(c1ccc(NCC(c2ccccc2)c2c[nH]c3ccccc23)nc1)N1CCCC1 | false |
OC(CNCC12CCC(C1)NC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 | false |
Nc1nc2c(ncn2C2OC(CO)C(OP(=O)(O)O)C2=O)c(=O)[nH]1 | false |
O=S([O-])NCCCl | false |
O=C(NCC(F)(F)F)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(F)C3)ccc2c1=O | false |
CCOc1ccccc1C(NN)C(C)CCOC | false |
CN=C(NCCc1cc(C)ccc1OC)NCc1cn2cc(Br)ccc2n1.I | false |
CCOCCS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 | false |
C1(S(=O)(=O)N2CC(C(=O)N(CC)CC)C2)CC1 | true |
CCc1ccccc1Nc1ncncc1N | false |
C=CCN1C(=O)COc2ccc(NC(=O)c3cccc(F)c3)cc21 | false |
CC(C)(C)c1ccc(-c2nnc(SCCNC(=O)OCC(F)(F)F)o2)cc1 | false |
CC(C)(C)NC(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 | false |
CC(C)=CC(C)(C)CC1N(CC(N(CCCC)OCN)=O)CC(C1C(O)=O)c1ccc2c(c1)CCO2 | true |
COc1cccc2oc(-c3cc(C(=O)O)ccn3)cc12 | false |
CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC1C2CC3CC(C2)CC1C3 | false |
Cc1cc(S(=O)(=O)NCC(C)Cn2cccn2)cnc1Cl | false |
CNC1c2cc(OC)ccc2CCC(C)C1C | false |
Cc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2)cc1Cl | false |
C=S(=O)(c1cc(F)c(CSC(C)=NC=C(C)C(C)(C)c2ccc(Cl)c(OC)c2)c(Cl)c1)N1CC([N+](C)(C)C)C1 | false |
CSCCC1(C(=O)O)NC(c2ccccc2C#N)C2C(=O)N(Cc3ccc([N+](=O)[O-])o3)C(=O)C21 | false |
O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCN(c2ccccc2)CC1 | false |
N#CC(=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1)C(=O)NCC1CCCO1 | false |
CCC1(C)CN(c2ccnc3c(F)cc(F)cc23)CCO1 | false |
Cc1ccccc1-c1cnn(-c2ccccc2F)c1 | false |
CC(C(=O)Nc1cccc(Br)c1)N1CCC(c2ccncc2)CC1 | false |
OCCNc1ccnc2cc(Cl)ccc12 | false |
CC(OCC1CN(C)C1)c1nnc(C2CCC2)o1 | false |
Cc1ccc(C(O)c2ccc(Cl)c3ccccc23)cc1Br | false |
O=C(C(C)(C)C)NC1CCc2c1cc(cc2)C(=O)N(C)C1CCN(c2ccncc2)CC1 | true |
CC(NC(=O)COc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 | false |
CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.NCC(=O)O.[Na+] | false |
CNCC(=O)Nc1cccc(C(N)=O)c1C | false |
CCc1cc2ccsc2c(CO)c1C(=O)O | false |
CNCC1CCCN(S(=O)(=O)Nc2cc(Br)ccc2F)C1 | false |
OC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35 | false |
c1(CNC(C)(C)C)c(n(nc1)-c1ccc(Cl)cc1)CC | true |
O=C(CCc1ccco1)Cc1cc(Cl)ccc1F | false |
COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCC(N4CCCC4)CC3)c(C)c2)c(C)c1 | false |
N(C(CC(NCC)C)=O)c1c(Br)cc(F)cc1Cl | true |
N=CNCCCC(N)C(=O)O | false |
CC(CN)S(=O)(=O)Nc1cccc2cccnc12 | false |
CCC1CCC(C)N1CCC(N)c1ccccc1Br | false |
CCOC(=O)CCn1cncc1C(N)CO | false |
CCC(c1ccccc1)C(N)Cc1c(Br)c(C)nn1CC | false |
CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 | false |
c1ccccc1CN1C(C2C3C(Br)C(Br)C(C2C1=O)C3)=O | true |
CCCNCCNC(=O)C1N2C(CCC2(c2ccc(cc2)F)SC1)=O | true |
c1cc(cc(c1)NC(C(C)NC1C(C)CCCC1)=O)C#N | true |
Cc1nc(CN2CCN(C(=O)Nc3ccc4nn(C(C)C)cc4c3)CC2)n[nH]1 | false |
N#CCC1(CNc2ccc(C#N)c(C#N)c2)CC1 | false |
CCC(Oc1ccccc1OC)C(=O)N1CCc2nc(C3CCCN3)ncc2C1 | false |
CC(=O)c1cc2c(c(C)c1C)C(C)C(C)C(C)C2C | false |
CC(C)C(=O)N1CC(OCc2cccc(F)c2)C1 | false |
CC(C)c1cc(O)c(Br)c(C(C)C)c1 | false |
Cc1noc(C)c1COC1CCN(c2nc3c(cc2C#N)CCC3)C1 | false |
O=C(NC1(C(=O)O)CCC1)c1cnc2ccccc2n1 | false |
CCCCN1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)CC1 | false |
CCC(=O)c1sc(N(C)CCOC)c(C#N)c1N | false |
NC(=NO)C1(c2ccccc2)CCC1 | false |
CCCCCCOC(CC(OC)C(OCC)(OCCCC)SN=[N+]=[N-])(SC)SCC | false |
Fc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)ncn1 | false |
O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCCC8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C(=O)N1 | false |
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc2n1C1CCCCCC1 | false |
CCCOCc1cc(=O)c(O)c2n1NCN(CCOC)C2=O | false |
CSc1nc(C)cc(NC(=O)CCN)n1 | false |
CCN(CCC(N)=NO)C(=O)c1ccnn1C | false |
CSc1cccc(C(Br)C(C)=O)c1CBr | false |
CCCOc1ccc(C(=O)NNC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC | false |
OC(Cc1ccc(F)cc1F)c1cn[nH]n1 | false |
c1ccc2oc(CNC3CC4CC3C3CCCC43)cc2c1 | false |
CCOCCN1C(=O)C(=Cc2ccc(-c3cccc(Br)c3)o2)SC1=Nc1ccccc1 | false |
CCc1csc2ccc(CC(=O)O)c(C)c12 | false |
c1c(CN2CCN(Cc3cc4c(cc(cc4)C)nc3Cl)CCC2)ccc(c1)C#N | true |
Oc1ccc2ccccc2c1CN1CCCOCC1 | false |
C=CCC(C)(C(=O)O)C(Br)(Br)Br | false |
n1cn(C)c(n1)Sc1n(Cc2ccc(cc2)Br)c2c(n1)n(C)c(n(c2=O)C)=O | true |
C(Cn1c(=O)c2c(nc1)c(no2)-c1ccc(CC)cc1)C(=O)NC1CCCc2c1cccc2 | true |
CC(C)N(B1N=c2c(c3ccccc3c3ccccc23)=N1)C(C)C | false |
CC1(C2CCCCCC2)NC(=O)NC1=O | false |
COc1ccc(-c2nc(C(=O)O)cs2)c(OCCN(C)C)c1 | false |
N1(Cc2ccccn2)CCC(NC(=O)c2cc3COCc3cc2)CC1 | true |
C=C1C(=O)OC2C=C(CO)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CC)C12)O3 | false |
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