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smiles
stringlengths 19
57
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CCCc1nc2c(C)cc(C(=O)N3CCC(=O)C(C)C3)cc2[nH]1 |
COc1cc(NC(=O)N2CCC(F)(C#N)CC2)c(F)cc1F |
CC(=O)c1cc(C(=O)N2CC3CC(C(=O)O)CC3C2)oc1C |
COC(=O)CN1CCN(C(=O)c2c[nH]c(C)c(Cl)c2=O)CC1 |
CC(OC(=O)c1cc(C2CC2)no1)c1ccc(S(C)(=O)=O)cc1 |
Cc1cc(C#N)cc(C)c1CC(=O)N1CCCNC(=O)C1(C)C |
COC(=O)c1ccc(NC(=O)c2ccc3c(n2)CCC3=O)s1 |
COC(=O)c1cn(C2CCN(CC3CCC(=O)N3)CC2)nn1 |
COC(=O)C12CCC(C1)N(C(=O)C(N)Cc1cnn(C)c1C)C2 |
COCC1CN(C(=O)c2csc(C3CCCNC3)n2)C12CCC2 |
COC(=O)C1CCN(C(=O)NC(c2ccc(F)cc2)C2CC2)C1 |
COC(=O)CC(F)(F)CCNC(=O)c1ccc2nnn(C)c2n1 |
COC(CC(C)C)C(=O)NCC(O)(c1ncc(C)o1)C(F)(F)F |
CCN(CC)C(=O)CCNC(=O)Nc1cc(OC)ccc1Cl |
O=C(CNC(=O)c1ccccc1Cn1cccn1)NC1CC1 |
Cc1cccc(N2CCCN(C(=O)c3csc(CN)n3)CC2)c1 |
COC(=O)c1ncc(NC(=O)CCc2nc(C)cs2)cc1C |
Cc1cc(C(=O)N(CCN(C)C)Cc2ccco2)c(=O)[nH]c1C |
Cc1nccc(CNC(=O)C2CCN(C(=O)C(C)C)CC2)n1 |
CCOC(=O)C(NC(=O)C1CC2(CC(N)CCO2)C1)C(C)(C)C |
COc1c[nH]nc1C(=O)N(C)C1CC(NC(=O)C2CSC2)C1 |
COCC1COCCN1C(=O)C1(c2nn[nH]n2)CC2(CC2)C1 |
CCC1CN(c2ccccc2)CCN1c1ccc(C(N)=O)cn1 |
COCC12COC(C(=O)NCCc3noc(C(C)C)n3)(C1)C2 |
CC1CCC(C(=O)CN2CCOCC2CC2CCOCC2)CC1 |
CC(NC(=O)C1CNC(=O)C1)c1nnc(-c2cccc(F)c2)s1 |
COc1ccnc(CNC(=O)NC2CC(O)C23CCOCC3)n1 |
COC(CNC(=O)N1CCN(C(=O)N(C)C)CC1)C1CCC1 |
O=C(NCc1nc(C(F)(F)F)c[nH]1)C1(n2ccnc2)CCCC1 |
CNCCC(Nc1cncc(N2CCNCC2)n1)C(C)(C)C |
O=C(NC(CC(F)F)C(=O)O)c1cc(F)cc2ccccc12 |
Cc1ccc(NC(=O)CCNC(=O)CC(C)CN(C)C)c(Cl)c1 |
COCC(C)CS(=O)(=O)CC(=O)Nc1cc(Cl)ccc1OC |
CC(C)(C)OC(=O)N1CCCN1S(=O)(=O)C1CC(C2CCC2)C1 |
COc1cc(CNC(=O)c2cccc(N3CCCC3)n2)n(C)n1 |
COC(=O)c1cnc(CNC(C(=O)OC)C2CC(F)(F)C2)s1 |
COC(=O)c1ccc(C(=O)OC2CCCN(C(C)C)C2=O)s1 |
CC(C)Cc1nnc2c(C(=O)N3CC(F)(C(=O)O)C3)cccn12 |
CC1CCC(N(C(=O)c2ncn3c2COCC3)C2CC2)CC1 |
CN(CC(=O)NC1CCCN(C(=O)CC2CC2(C)C)C1)C(N)=O |
Cc1cc(C(=O)N2CCNC(=O)C2C(C)C)c2[nH]cnc2c1 |
Cc1csc(C2C(C(=O)NC3CCOCC3CO)C2(C)C)n1 |
COCCN(Cc1ccco1)C(=O)NCc1ccc(O)c(Cl)c1 |
CC(F)(F)C1CC1CNC(=O)NC1COc2cccc(F)c21 |
Cc1ccc(C(CNS(=O)(=O)CC(C#N)C(C)C)N(C)C)cc1 |
CCc1cc(C(=O)NC2CCCC(OCC(C)C)C2)ncn1 |
CC(=O)NCc1ccc(C(=O)NC2(CN)CCCC2)cc1F |
Cn1cc(C2OCCC2NC(=O)N2CCNC(=O)CC2)cn1 |
CCC(NC(=O)c1ccc(CCC(=O)OC)cc1)c1ncc[nH]1 |
CCc1nn(CC(=O)c2ccc3c(c2)CCCC(=O)N3)c(=O)o1 |
CC1N(CC(=O)c2cnn(-c3ccccc3)c2)CCC1(F)F |
Cc1cc2cc(C(=O)N3CC(C)(N4CCC4)C3)ccc2cn1 |
Cc1ccc(C(C)C(=O)N2CC(c3nn[nH]n3)C3(CCC3)C2)o1 |
COC(=O)c1cccc2sc(C(=O)N3CC(C(O)CO)C3)cc12 |
Cc1ccnc(N2CCN(C(=O)NCCC(C)(C)F)CC2)c1 |
O=C(CC1CNC(C(F)(F)F)CO1)N1CC(c2cc(=O)[nH][nH]2)C1 |
COC(=O)C(CC(F)(F)F)NC(=O)c1cc(C)cc(OC)c1C |
CCC1(C(=O)O)CCCCN1C(=O)c1cnc2c(C)cnn2c1 |
CSC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CC2(O)CC1C2 |
CC(C)CC(NC(=O)C(O)CC(F)F)c1nc2ccccc2[nH]1 |
CC1C(=O)N(C)CCN1C(=O)Nc1cccc2cnn(C)c12 |
CC(C)(CNC(=O)c1ncc(C(=O)O)cc1N)CN1CCCC1 |
COc1cc(OC)c2cc(C(O)N(C)CCC(=O)O)[nH]c2c1 |
CC(C)(O)CN(C(=O)c1ccc(C2=CCOCC2)cc1)C1CC1 |
COC(=O)c1ccc(NCc2ccc(OC)c(C#N)c2)nn1 |
CCCn1c(C)nnc1CNC1(C(=O)OC)CC(O)C1(C)C |
Cc1cnc2c(c1)CN(C(=O)c1c(C(F)(F)F)nn(C)c1C)C2 |
CN(C)C(=O)C1CCN(Cc2ccc(F)c(OC(F)F)c2)C1 |
O=C(CNC(=O)C1CC1(F)F)NC1CCOc2ccccc21 |
CC(C(=O)NCC(F)(F)F)n1cc(CCN2CCOCC2)nn1 |
CCC(C)(C#N)C(=O)NCC1CN(C(=O)C2(OC)CC(C)C2)C1 |
NS(=O)(=O)c1ccc(-c2noc(CN3CCCOC3=O)n2)cc1 |
CC(C)(C)OC(=O)N1CCN(C(=O)CSCC2CCCO2)CC1 |
Cc1ccc(C)c(CNC(=O)C2CN3CCCCC3CO2)c1 |
CN(C)C(=O)CN1CCN(C(=O)c2cn(C3CC3)cn2)CC1 |
CCC(C(=O)N1CC(F)(C(=O)OC)C1)n1ccc(C2CC2)n1 |
CN(C)C(=O)C1(CNC(=O)C2(C)CCNCC2(F)F)CCCC1 |
COc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1OC |
NS(=O)(=O)c1csc(CNCC2(c3ncccc3F)CC2)c1 |
COC(=O)N1CCC(Nc2ccc(CS(C)(=O)=O)cc2F)CC1 |
CCCN(CCN1CCCCC1)C(=O)c1cccc(CCN)c1 |
Cc1ccc2c(CCNC(=O)C(C)C3COC3)c(C)oc2c1 |
CC1C(CNC(=O)C2CCC(CN3CCOCC3)O2)C1(F)F |
CCCC(O)C(=O)NC1CCN(C(=O)C2(F)CCCC2)C1CC |
O=C(Cc1ccc(C(=O)O)nc1)NCc1[nH]nc2c1CCCC2 |
COC(=O)COc1ccc(C(=O)N2CCC(=O)N(C)CC2)cc1 |
CC(CNC(=O)c1nncs1)N(C)C(=O)CC1CCCC12CC2 |
O=C1CCC(CC(=O)N2CCN(C3(C(=O)O)CCOC3)CC2)C1 |
COc1ccc(CNC(=O)N2CCC(C(C)C#N)CC2)nc1 |
CCN(C)S(=O)(=O)N1CCN(CCCn2ccnc2C)CC1 |
CCCC1CN(Cc2nnc(-c3cccc(C)c3)o2)CC1O |
CC(C(=O)NC(C)(C)C)N(C)C(=O)c1cn2ccncc2n1 |
Cc1nc(=O)c(CC(=O)NCC(C)C2CCNCC2)c(C)[nH]1 |
O=C(Nc1ccnc2c1CCCC2)C(O)c1ccc(F)c(F)c1 |
Cc1cccnc1NC(=O)CCC(=O)NC(C)c1ccccc1 |
CCOC(=O)c1nnc(CNC(=O)C2CC3CNC(C3)C2)s1 |
COCCn1cc(C(=O)NCc2ccc3c(c2)CCCN3)cn1 |
c1cncc(CC2CCCN2CC2CNC3(CCC3)CO2)c1 |
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(F)c1 |
CN(C)CCn1cc(NC(=O)Nc2cccc3c2CCC3)cn1 |
Subsets and Splits