SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
COc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 | train |
COc1cc(C(=O)Nc2ccccc2C#N)cc(OC)c1OC | train |
CC(=O)Oc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 | train |
Cc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1C | train |
NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 | train |
NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 | train |
CC(=O)Nc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1 | train |
CC(=O)Nc1ccc(NC(=O)N2CCOCC2)cc1 | train |
CC(=O)Oc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 | train |
O=S(=O)(NCc1ccncc1)c1ccc(Br)cc1 | train |
NC(=O)c1ccccc1NC(=O)Cc1ccccc1 | train |
NC(=O)c1ccccc1NS(=O)(=O)Cc1ccccc1 | train |
NC(=O)c1ccccc1NC(=O)c1cccc(Br)c1 | train |
Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C | train |
CC(=O)Nc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 | train |
CC(=O)Oc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1 | train |
NC(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 | train |
COc1ccccc1CC(=O)Nc1ccc(C(N)=O)cc1 | train |
NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1 | train |
NS(=O)(=O)c1ccc(CNC(=O)c2cccs2)cc1 | train |
CC(=O)Nc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 | train |
CC(C)(C)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 | train |
CN(C)c1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1 | train |
CCCC(C)NS(=O)(=O)c1ccc(OC)cc1 | train |
CCCC(C)NS(=O)(=O)c1ccc(NC(C)=O)cc1 | train |
CCCC(C)NC(=O)c1ccc(OC)c(OC)c1 | train |
Cc1cc2ncn(C(=O)N3CCOCC3)c2cc1C | train |
Cc1cc(C)c(NC(=O)c2ccc(N(C)C)cc2)c(C)c1 | train |
CC(=O)Nc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 | train |
COc1ccccc1CC(=O)Nc1c(C)cc(C)cc1C | train |
COc1ccc(S(=O)(=O)NCCC(C)C)cc1 | train |
CC(=O)Nc1ccc(S(=O)(=O)NCCC(C)C)cc1 | train |
CC(C)CCNS(=O)(=O)c1ccc(Br)cc1 | train |
COc1ccc(Cl)cc1C(=O)Nn1cnnc1 | train |
COc1cc(SC)ccc1C(=O)NC(C)(C)C | train |
O=C(Cc1cccs1)N1CCN(c2ccccc2)CC1 | train |
CCC(C)(C)C(=O)N1CCN(c2ccccc2)CC1 | train |
CN(C)S(=O)(=O)N1CCN(c2ccccc2)CC1 | train |
COc1cc(SC)ccc1C(=O)N1CCN(c2ccccc2)CC1 | train |
COc1ccc(Cl)cc1C(=O)NCc1ccccn1 | train |
COc1ccc(NC(=O)Cc2cccs2)c(OC)c1 | train |
CCCC(C)C(=O)Nc1ccc(OC)cc1OC | train |
O=C(Cc1ccc(Br)cc1)NCC1CCCO1 | train |
CC1CCCN(C(=O)Cc2ccc(Cl)cc2)C1 | train |
CC(C)N(Cc1ccccc1)S(=O)(=O)N(C)C | train |
CC(C)N(Cc1ccccc1)C(=O)COc1ccccc1 | train |
CN(C)S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 | train |
COc1cc(SC)ccc1C(=O)NC1CCCC1 | train |
O=C(Cc1ccc(Br)cc1)Nc1nccs1 | train |
COc1cc(SC)ccc1C(=O)Nc1nccs1 | train |
CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1 | train |
CN(C)S(=O)(=O)Nc1ccc(Br)cc1 | train |
CN(C)S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 | train |
CC(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1 | train |
CCC(C)C(=O)N1CCN(c2ccc(F)cc2)CC1 | train |
COc1ccccc1CNC(=O)Cc1cccs1 | train |
COc1ccccc1CNC(=O)C(C)Oc1ccccc1 | train |
CCN(Cc1ccccc1)C(=O)C(C)Oc1ccccc1 | train |
Cc1ccnc(NC(=O)Cc2ccc(Cl)cc2)c1 | train |
O=C(Cc1ccc(Br)cc1)N1CCCC1 | train |
CCOc1ccc(NC(=O)Cc2cccs2)cc1 | train |
CC(Oc1ccccc1)C(=O)N(C)c1ccccc1 | train |
CCN(CC)C(=O)Cc1ccc(Br)cc1 | train |
O=C(Cc1ccc(Cl)cc1)NCc1cccnc1 | train |
CCC(C(=O)NCc1cccnc1)c1ccccc1 | train |
CC(Oc1ccccc1)C(=O)Nc1ccc(F)cc1 | train |
CC(C)CC(=O)N(Cc1ccccc1)c1ccccn1 | train |
COc1ccc(Cl)cc1NC(=O)Cc1cccs1 | train |
COc1ccc(Cl)cc1NS(=O)(=O)N(C)C | train |
CC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 | train |
CC(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | train |
CC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1 | train |
CCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 | train |
CCOC(=O)C1CCN(C(=O)CCc2ccccc2)CC1 | train |
CCOC(=O)C1CCN(C(=O)Cc2cccs2)CC1 | train |
CCOC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 | train |
COc1ccc(CNC(=O)Cc2cccs2)cc1 | train |
CC1CCCCN1C(=O)Cc1ccc(Cl)cc1 | train |
CC(Oc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 | train |
Cc1ccc(CNC(=O)C(C)Oc2ccccc2)cc1 | train |
Cc1cccc(C)c1NC(=O)C(C)Oc1ccccc1 | train |
CC1CN(C(=O)Cc2ccc(Cl)cc2)CC(C)O1 | train |
N#Cc1ccccc1NC(=O)Cc1ccc(Cl)cc1 | train |
NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 | train |
CC(C)CNC(=O)Cc1ccc(Br)cc1 | train |
O=C(Cc1ccc(Br)cc1)Nc1ccccn1 | train |
NC(=O)c1ccccc1NC(=O)Cc1ccc(Br)cc1 | train |
NC(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 | train |
CN(Cc1ccccc1)C(=O)CCc1ccccc1 | train |
CCN(C(=O)CCc1ccccc1)c1ccccc1 | train |
CCC(C(=O)N1CC(C)OC(C)C1)c1ccccc1 | train |
CCC(C(=O)Nc1cccc(C)n1)c1ccccc1 | train |
CCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1 | train |
CCC(C(=O)NCc1ccncc1)c1ccccc1 | train |
CCC(C(=O)Nc1ccccc1C(N)=O)c1ccccc1 | train |
O=C(Cc1cccs1)N1CCc2ccccc2C1 | train |
COc1ccc(OC)c(NC(=O)Cc2cccs2)c1 | train |
CCc1cccc(C)c1NC(=O)Cc1cccs1 | train |
COC(=O)c1ccccc1NC(=O)Cc1cccs1 | train |
COc1ccccc1N1CCN(C(=O)Cc2cccs2)CC1 | train |
Subsets and Splits