SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
CCOc1ccc(NC(=O)c2c(OC)cccc2OC)cc1 | train |
COc1ccc(CNC(=O)c2c(OC)cccc2OC)cc1 | train |
COc1cccc(OC)c1C(=O)N(Cc1ccccc1)C(C)C | train |
COc1cccc(OC)c1C(=O)N1CCN(c2ccc(F)cc2)CC1 | train |
C=CCN(CC=C)C(=O)c1c(OC)cccc1OC | train |
Cc1cccc(C(=O)N2CCc3ccccc3C2)c1 | train |
O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1 | train |
O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1 | train |
O=C(Nc1cc(Cl)ccc1Cl)c1cccnc1 | train |
O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1 | train |
O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1 | train |
O=C(Nc1cccc(Cl)c1Cl)c1cccnc1 | train |
O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1 | train |
COc1ccc(NC(=O)c2cccnc2)c(OC)c1 | train |
O=C(NCc1ccccn1)c1cccc(C(=O)NCc2ccccn2)c1 | train |
O=C(NCC1CCCO1)c1cccc(C(=O)NCC2CCCO2)c1 | train |
COc1ccc(Cl)cc1NC(=O)c1cccs1 | train |
COc1ccc(OC)c(NC(=O)c2cccs2)c1 | train |
CC(C)N(Cc1ccccc1)C(=O)c1cccs1 | train |
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccs2)c1 | train |
O=C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1 | train |
CCOC(=O)N1CCN(C(=O)c2cccs2)CC1 | train |
O=C(c1cccs1)N(Cc1ccccc1)c1ccccn1 | train |
CC1CCCN(C(=O)c2ccc(C(=O)N3CCCC(C)C3)cc2)C1 | train |
O=C(NCc1ccccn1)c1ccc(C(=O)NCc2ccccn2)cc1 | train |
COc1ccccc1CNS(=O)(=O)c1ccccc1 | train |
CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1 | train |
O=S(=O)(c1ccccc1)N(CCO)Cc1ccccc1 | train |
O=S(=O)(c1ccccc1)N(CCO)C1CCCCC1 | train |
COc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1 | train |
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 | train |
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | train |
C=CCN(CC=C)S(=O)(=O)c1ccc(C)cc1 | train |
Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | train |
Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 | train |
COc1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)cc1 | train |
COc1ccc(S(=O)(=O)N(CCO)C2CCCCC2)cc1 | train |
C=CCN(CC=C)S(=O)(=O)c1ccc(OC)cc1 | train |
COc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | train |
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1 | train |
COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | train |
Cc1cc(C)c(S(=O)(=O)N(CCO)Cc2ccccc2)c(C)c1 | train |
Cc1cc(C)c(S(=O)(=O)NCC(C)C)c(C)c1 | train |
CCC(C)NS(=O)(=O)c1c(C)cc(C)cc1C | train |
Cc1cc(C)c(S(=O)(=O)NCc2ccccn2)c(C)c1 | train |
Cc1cc(C)c(S(=O)(=O)NCC2CCCO2)c(C)c1 | train |
O=S(=O)(Nc1ccccc1F)c1ccc(F)cc1 | train |
COc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1 | train |
COc1ccccc1CNS(=O)(=O)c1ccc(F)cc1 | train |
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 | train |
CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 | train |
O=S(=O)(c1ccc(F)cc1)N(CCO)Cc1ccccc1 | train |
C=CCN(CC=C)S(=O)(=O)c1ccc(F)cc1 | train |
CC(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1 | train |
CC1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | train |
O=S(=O)(NCC1CCCO1)c1ccc(F)cc1 | train |
CCC(C)NS(=O)(=O)c1cc(Cl)ccc1Cl | train |
CS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl | train |
COc1cc(NS(C)(=O)=O)c(OC)cc1Cl | train |
CS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 | train |
CS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 | train |
CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 | train |
COc1ccccc1N1CCN(S(C)(=O)=O)CC1 | train |
CCN(CC)C(=O)c1ccccc1Br | train |
COc1ccc(CC(=O)Nc2ccccc2OC)cc1 | train |
COc1ccccc1NC(=O)c1c(OC)cccc1OC | train |
COc1ccc(NC(=O)c2c(OC)cccc2OC)cc1 | train |
O=C(Nc1ccc(Br)cc1)c1cccnc1 | train |
CCN(CC)C(=O)c1cccc(C(=O)N(CC)CC)c1 | train |
CCN(CC)C(=O)c1ccc(C(=O)N(CC)CC)cc1 | train |
O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1 | train |
CCN(CC)S(=O)(=O)c1c(C)cc(C)cc1C | train |
Cc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 | train |
CS(=O)(=O)NC(c1ccccc1)c1ccccc1 | train |
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | train |
CCOC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1 | train |
CCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 | train |
CCOC(=O)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 | train |
COc1ccc(CC(=O)N2CCc3ccccc32)cc1 | train |
O=C(c1cccnc1)N1CCC(Cc2ccccc2)CC1 | train |
O=C(NCc1cccnc1)c1cccc(C(=O)NCc2cccnc2)c1 | train |
O=C(NCc1cccnc1)c1ccc(C(=O)NCc2cccnc2)cc1 | train |
COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 | train |
CCC1CCCCN1S(=O)(=O)c1ccc(F)cc1 | train |
CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 | train |
CC(=O)Nc1cccc(NC(=O)c2ccccc2)c1 | train |
CC1CN(C(=O)c2ccc(Br)cc2)CC(C)O1 | train |
CC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2)c1 | train |
CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1 | train |
COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1 | train |
CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 | train |
CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1 | train |
COC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 | train |
COC(=O)c1ccc(NC(=O)c2ccccc2C)cc1 | train |
COc1cccc(OC)c1C(=O)N1CCOCC1 | train |
O=C(Nc1ccncc1)c1cccc(C(=O)Nc2ccncc2)c1 | train |
Cc1cccnc1NC(=O)c1cccc(C(=O)Nc2ncccc2C)c1 | train |
O=C(Nn1cnnc1)c1cccc(C(=O)Nn2cnnc2)c1 | train |
CC(=O)Nc1cccc(NC(=O)c2cccs2)c1 | train |
O=C(Nc1ccncc1)c1ccc(C(=O)Nc2ccncc2)cc1 | train |