SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
COCCOc1ccc(C(=O)C2CCCCN2)cc1 | train |
COc1cc(OC)c2c(CCCO)c(C)n(C)c2c1 | train |
COc1ccc(C(C)(C)C)cc1NCC(=O)N(C)C | train |
CCc1ccc(OC)c(NCCN2CCOCC2)c1 | train |
COc1cc(OC)c(C(=O)CC(C)(C)C)c(OC)c1 | train |
CCSc1ccc(NCCN2CCOCC2)cc1 | train |
CCS(=O)(=O)c1ccc(CCCC(=O)OC)cc1 | train |
COC(=O)CCCc1ccc2c(c1)nc(C)n2C1CC1 | train |
COC(=O)CCCc1ccc2c(c1)nc(C1CC1)n2C | train |
O=C(OCCCOc1ccccc1Cl)c1cccnc1 | train |
Cc1cccc(C(=O)OCCCOc2ccccc2Cl)n1 | train |
Cc1sc(=O)n(CC(=O)OC(C)C2CCCCC2)c1C | train |
CC(OC(=O)c1cc(C(N)=O)cs1)C1CCCCC1 | train |
CC(=O)c1cc(C(=O)OC(C)C2CCCCC2)n(C)c1 | train |
Cc1csc(=O)n1CC(=O)OC(C)C1CCCCC1 | train |
CC(OC(=O)C1CCC(C(N)=O)CC1)C1CCCCC1 | train |
CC(OC(=O)CN1CCCS1(=O)=O)C1CCCCC1 | train |
CC(OC(=O)CCn1ccccc1=O)C1CCCCC1 | train |
CC(OC(=O)Cn1nc2ccccn2c1=O)C1CCCCC1 | train |
CC(OC(=O)CCC(=O)N1CCOCC1)C1CCCCC1 | train |
CC(NC(=O)c1ccco1)C(=O)OC(C)C1CCCCC1 | train |
CC(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1 | train |
CC(OC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C1CCCCC1 | train |
Cc1ccc(C(C)OC(=O)Cn2c(C)c(C)sc2=O)cc1 | train |
Cc1ccc(C(C)OC(=O)c2cc(C(N)=O)cs2)cc1 | train |
Cc1ccc(C(C)OC(=O)CCc2nc(-c3ccccn3)no2)cc1 | train |
Cc1ccc(C(C)OC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1 | train |
Cc1ccc(C(C)OC(=O)C2CCC(C(N)=O)CC2)cc1 | train |
Cc1ccc(C(C)OC(=O)CCOC(C)C)cc1 | train |
Cc1ccc(C(C)OC(=O)CN2CCCS2(=O)=O)cc1 | train |
Cc1ccc(C(C)OC(=O)CCn2ccccc2=O)cc1 | train |
CC(=O)Nc1nc(C(=O)OC(C)c2ccc(C)cc2)cs1 | train |
CC(OC(=O)c1cc(C(N)=O)cs1)c1ccccc1C(F)(F)F | train |
CCOCC(=O)OC(C)c1ccccc1C(F)(F)F | train |
CC(OC(=O)C1CCC(C(N)=O)CC1)c1ccccc1C(F)(F)F | train |
CC(OC(=O)CCn1ccccc1=O)c1ccccc1C(F)(F)F | train |
CC(OC(=O)c1cc(C(N)=O)cs1)c1ccccc1 | train |
CC(OC(=O)C1CCCCN1C(=O)c1ccco1)c1ccccc1 | train |
CC(OC(=O)CCC(=O)Nc1nccs1)c1ccccc1 | train |
CC(OC(=O)c1sccc1-n1cnnn1)c1ccccc1 | train |
CC(OC(=O)CSc1nnnn1C1CCCC1)c1ccccc1 | train |
COc1ccc(C(C)OC(=O)Cn2c(C)c(C)sc2=O)cc1F | train |
COc1ccc(C(C)OC(=O)c2cc(C(N)=O)cs2)cc1F | train |
COc1ccc(C(C)OC(=O)c2cn(C)nc2C(F)(F)F)cc1F | train |
COc1ccc(C(C)OC(=O)C2CCCN2C(=O)C(C)C)cc1F | train |
CCCC(=O)N1CCCC1C(=O)OC(C)c1ccc(OC)c(F)c1 | train |
CCc1cc(C(=O)OC(C)c2ccc(OC)c(F)c2)n[nH]1 | train |
COc1ccc(C(C)OC(=O)CCn2ccccc2=O)cc1F | train |
COc1ccc(C(C)OC(=O)c2cnn(C)c2-n2cccc2)cc1F | train |
COc1ccc(C(C)OC(=O)Cn2nc3ccccn3c2=O)cc1F | train |
O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(O)cc2)CC1 | train |
Cc1sc(=O)n(CC(=O)OC(C)c2ccc(F)cc2F)c1C | train |
CC(OC(=O)c1cc(C(N)=O)cs1)c1ccc(F)cc1F | train |
O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc(O)c1 | train |
CC(OC(=O)Cn1nc2ccccn2c1=O)c1ccc(F)cc1F | train |
O=C(CSc1ccc2c(c1)CCC2)Nc1cccc(O)c1 | train |
CC(OC(=O)c1cc(C(N)=O)cs1)c1cc(F)ccc1F | train |
CC(OC(=O)CSc1ccncc1)c1cc(F)ccc1F | train |
Cc1sc(=O)n(CC(=O)OC(C)c2ccc3c(c2)OCCO3)c1C | train |
CC(OC(=O)c1cnn(C(C)(C)C)c1)c1ccc2c(c1)OCCO2 | train |
CCc1cc(C(=O)OC(C)c2ccc3c(c2)OCCO3)n[nH]1 | train |
CC(=O)c1cc(C(=O)OC(C)c2ccc3c(c2)OCCO3)n(C)c1 | train |
CC(OC(=O)c1cnn(C)c1)c1ccc2c(c1)OCCO2 | train |
Cc1csc(=O)n1CC(=O)OC(C)c1ccc2c(c1)OCCO2 | train |
CC(OC(=O)c1cccnc1)c1ccc2c(c1)OCCO2 | train |
CC(OC(=O)CCC(=O)c1cccs1)c1ccc2c(c1)OCCO2 | train |
CC(OCC(F)(F)F)C(=O)OC(C)c1ccc2c(c1)OCCO2 | train |
CC(OC(=O)CCn1ccccc1=O)c1ccc2c(c1)OCCO2 | train |
COCc1ccc(C(=O)OC(C)c2ccc3c(c2)OCCO3)o1 | train |
CC(OC(=O)CCc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 | train |
CC(OC(=O)c1n[nH]c2c1CCCC2)c1ccc2c(c1)OCCO2 | train |
Cc1cccc(C(=O)OC(C)c2ccc3c(c2)OCCO3)n1 | train |
Cc1sc(=O)n(CC(=O)OC(C)c2ccc(F)c(Cl)c2)c1C | train |
CC(OC(=O)c1cc(C(N)=O)cs1)c1ccc(F)c(Cl)c1 | train |
CC(OC(=O)Cn1nc2ccccn2c1=O)c1ccc(F)c(Cl)c1 | train |
CC(CCc1ccc2c(c1)OCO2)OC(=O)c1cnn(C)c1 | train |
CCOC(CC)C(=O)OC(C)c1cccc(F)c1 | train |
Cc1sc(=O)n(CC(=O)OC(C)c2cccc(F)c2)c1C | train |
CC(OC(=O)c1cn(C)nc1C(F)(F)F)c1cccc(F)c1 | train |
CC(OC(=O)CSc1ccncc1)c1cccc(F)c1 | train |
CC(OC(=O)Cn1nc2ccccn2c1=O)c1cccc(F)c1 | train |
CC(C)NS(=O)(=O)c1ccc(NCc2ccc(F)c(F)c2)cc1 | train |
CCCNC(=O)CNCc1cc(C)c(OC)c(C)c1 | train |
CCCNC(=O)CNCc1ccc(-n2cncn2)cc1 | train |
CCc1nc(CN2CCN(Cc3ccncc3)CC2)cs1 | train |
Cc1nn(CCO)c(C)c1CN1CCN(CC(=O)NC2CC2)CC1 | train |
Cn1cc(CN2CCN(S(C)(=O)=O)CC2)c(-c2cccnc2)n1 | train |
Cn1cc(CN2CCN(S(C)(=O)=O)CC2)c(-c2ccncc2)n1 | train |
CS(=O)(=O)N1CCN(Cc2ccccc2OC2CCCC2)CC1 | train |
Cn1cc(CN2CCN(Cc3ccccn3)CC2)c(-c2cccnc2)n1 | train |
Cn1cc(CN2CCN(Cc3ccccn3)CC2)c(-c2ccncc2)n1 | train |
CC(NCc1cccc(OCc2ccccc2F)c1)C(N)=O | train |
CCNC(=O)CN1CCN(Cc2cn(C)nc2-c2cccnc2)CC1 | train |
CCNC(=O)CN1CCN(Cc2cn(C)nc2-c2ccncc2)CC1 | train |
COC(=O)CCCc1ccc2c(c1)nc(C)n2C(C)C | train |
COC(=O)CCCc1ccc2c(c1)nc(C(C)C)n2C | train |
Nc1cc(-c2ccc3[nH]c(-c4ccccc4)nc3c2)n[nH]1 | train |
CC1Oc2ccc(C(=O)CC(C)(C)C)cc2N(C)C1=O | train |
COC(=O)CCCc1ccc2c(c1)C(C)(C)C(=O)N2C | train |
CN(C)C(=O)CNc1ccc2c(c1)C(C)(C)C(=O)N2C | train |