SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | train |
CC(=O)Nc1ccc(NC(=O)Cc2cccs2)cc1 | train |
COc1ccc(OC)c(NC(=O)CC(C)(C)C)c1 | train |
CC(C)(C)CC(=O)NCc1ccc(S(N)(=O)=O)cc1 | train |
COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1 | train |
COc1cc(SC)ccc1C(=O)Nc1ccccc1C#N | train |
COc1cc(SC)ccc1C(=O)Nc1ccccc1C(N)=O | train |
CCCC(C)C(=O)Nc1cc(OC)ccc1OC | train |
CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | train |
CCCC(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1 | train |
CC(Oc1ccccc1)C(=O)N(C)Cc1ccccc1 | train |
CC(Oc1ccccc1)C(=O)N1CCc2ccccc2C1 | train |
CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccccc2)c1 | train |
CCN(C(=O)COc1ccccc1)c1ccccc1 | train |
NS(=O)(=O)c1ccc(CNC(=O)COc2ccccc2)cc1 | train |
CCOC(=O)c1cccc(NC(=O)c2ccccc2)c1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1 | train |
COCC(C)NC(=O)c1ccc(Br)cc1 | train |
Cc1cc(NC(=O)c2ccc(Br)cc2)no1 | train |
Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2)n1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1 | train |
COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | train |
COCC(C)NC(=O)c1ccc(Cl)cc1Cl | train |
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)no1 | train |
COCC(C)NC(=O)c1ccccc1Br | train |
CCOC(=O)C1CCCN(C(=O)c2ccccc2Br)C1 | train |
CCOC(=O)C1CCCN(C(=O)c2cccc(C)c2)C1 | train |
COC(=O)C1CCN(C(=O)c2cccc(C)c2)CC1 | train |
CCOC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1 | train |
Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 | train |
COCC(C)NS(=O)(=O)c1c(C)cc(C)cc1C | train |
CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | train |
COCC(C)NS(=O)(=O)c1cc(Cl)ccc1Cl | train |
COCC(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1 | train |
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2)cc1 | train |
CC(=O)N(C)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1 | train |
CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1 | train |
CC(=O)N(C)c1ccc(NC(=O)c2cccc(Br)c2)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2cccc(Br)c2)C1 | train |
COC(=O)C1CCN(C(=O)c2cccc(Br)c2)CC1 | train |
COCC(C)NC(=O)c1ccc(Cl)c(Cl)c1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1 | train |
COc1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)c(OC)c1 | train |
COc1ccc(C(=O)Nc2cc(C)on2)c(OC)c1 | train |
CCOC(=O)c1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1 | train |
COC(=O)c1sccc1NC(=O)c1ccc2c(c1)OCO2 | train |
Cn1cc(Br)c(C(=O)Nc2ccccn2)n1 | train |
COc1ccc(OC)c(NC(=O)c2cc3ccccc3c(=O)o2)c1 | train |
Cc1ccc(NC(=O)c2ccccc2N)cc1Cl | train |
NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1=C(CCC1)C2 | train |
COc1ccc(NC(=O)c2cccs2)cc1OC | train |
COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1OC | train |
COc1cc(CNC(=O)c2cccs2)cc(OC)c1OC | train |
Cc1cccc(C(=O)Nc2ccc3ncccc3c2)c1 | train |
CCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C | train |
CC(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1 | train |
O=C(Nc1cnc2ccccc2c1)c1cccc(F)c1 | train |
O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1 | train |
Cc1ccc(NC(=O)CSc2ccccn2)cc1C | train |
Cc1ccc(NC(=O)CSc2nncn2C)cc1C | train |
O=C(CSc1ccccn1)Nc1ccc(F)c(Cl)c1 | train |
O=C(CSc1ccccn1)Nc1cccc(C(F)(F)F)c1 | train |
Cc1ccc(F)cc1NC(=O)CSc1nnnn1C | train |
Cn1nnnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 | train |
O=C(CSc1ccccn1)Nc1ccccc1Br | train |
Cn1nnnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 | train |
Cn1nnnc1SCC(=O)Nc1ccc(F)c(Cl)c1 | train |
COc1ccc(Cl)cc1NC(=O)CSc1ccccn1 | train |
Cc1ccc(NC(=O)CSc2nncn2C)cc1 | train |
Cc1cccc(NC(=O)CSc2ccccn2)c1C | train |
COc1ccc(C)cc1NC(=O)CSc1ccccn1 | train |
CCC(C)c1ccc(NC(=O)CSc2nnnn2C)cc1 | train |
CCC(C)c1ccc(NC(=O)CSc2nncn2C)cc1 | train |
Cn1ccnc1SCC(=O)Nc1ccccc1C#N | train |
CCOc1ccc(NC(=O)CSc2nnc(C)s2)cc1 | train |
O=C(CSc1ncccn1)Nc1cccc(Cl)c1 | train |
Cn1cnnc1SCC(=O)Nc1cccc(Cl)c1 | train |
O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(Cl)c1 | train |
COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 | train |
Cc1cc(C)cc(NC(=O)CSc2nnc(C)s2)c1 | train |
Cc1cc(C)cc(NC(=O)CSc2nncn2C)c1 | train |
Cc1cc(C)cc(NC(=O)CSc2nnnn2-c2ccccc2)c1 | train |
Cc1cc(C)cc(NC(=O)CSc2ccccn2)c1 | train |
O=C(CSc1ccccn1)Nc1ccc(F)cc1 | train |
Cn1ccnc1SCC(=O)Nc1ccc(F)cc1 | train |
Cn1cnnc1SCC(=O)Nc1ccc(F)cc1 | train |
Cc1nnc(SCC(=O)Nc2ccc(F)cc2)s1 | train |
Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)s1 | train |
Cc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2F)n1 | train |
COc1ccc(NC(=O)CSc2nncn2C)cc1 | train |
COc1ccc(NC(=O)CSc2nnc(C)s2)cc1 | train |
COc1ccc(NC(=O)CSc2ncccn2)cc1 | train |
Cc1nc2ccccc2c(=O)n1-c1cc(F)ccc1F | train |
Cn1nnnc1SCC(=O)Nc1cc(F)ccc1F | train |
O=C(CCC(=O)Nc1ccc(F)cc1F)Nc1ccc(F)cc1 | train |
O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCCCC1 | train |
Cn1cnnc1SCC(=O)Nc1cc(F)ccc1F | train |
O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCOCC1 | train |