SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
Cc1ccccc1OCC(=O)Nn1nnnc1Nc1ccccc1 | train |
CCOC(=O)c1cnc2c(Br)c(=O)[nH]n2c1C | train |
Cc1cc(-c2ccccc2)n2[nH]c(=O)c(Br)c2n1 | train |
CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC | train |
CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC | train |
N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N | train |
CC(=O)Nc1nc(C2CC2)cc(-c2ccccc2)c1C#N | train |
O=C(COc1ccc(Cl)cc1Cl)N1CCOCC1 | train |
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1O | train |
CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1 | train |
O=C(NCc1ccccc1)c1ccccc1C(=O)NCc1ccccc1 | train |
Cc1nn(-c2ccccc2)c2nc3c(nc12)c(C)nn3-c1ccccc1 | train |
Cc1ccc(NC(=O)COc2ccccc2)cc1F | train |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 | train |
COc1ccccc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 | train |
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | train |
Cc1cccc(OCC(=O)Nc2ccc(C(N)=O)cc2)c1 | train |
NS(=O)(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1 | train |
O=C(Nc1cnn(Cc2ccc(F)cc2)c1)C1CC1c1ccccc1 | train |
O=C1OC(C2OC(=O)c3ccccc32)c2ccccc21 | train |
CC(=O)Nc1ccc(C(=O)Nc2ccc(C)cc2)cc1 | train |
CC(=O)Nc1ccc(C(=O)Nc2cccc(Br)c2)cc1 | train |
CC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Cl | train |
CC(=O)Nc1ccc(C(=O)Nc2ccccc2)cc1 | train |
CC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 | train |
CC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 | train |
CC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 | train |
O=C(Nc1ccc(F)cc1)Nc1ccc(C(=O)N2CCCCC2)cc1 | train |
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(Cl)c1 | train |
C=CCn1c(SCC(=O)OC)nc2ccccc2c1=O | train |
Cc1c(NC(=O)c2cc[nH]n2)c(=O)n(-c2ccccc2)n1C | train |
CC(=O)c1ccc(NC(=O)c2c(C)cc(=O)oc2C)cc1 | train |
CN(C(=O)c1ccc(F)cc1)c1ccccc1C(=O)N1CCOCC1 | train |
CCOC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 | train |
NC(=O)CSc1nnc(SCc2ccccc2)s1 | train |
CCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC | train |
Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1 | train |
Cc1ccc(NC(=O)C2CCCN2C(=O)C(C)(C)C)cc1 | train |
CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C | train |
O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2nccs2)c1 | train |
O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccs2)cc1 | train |
CCC(C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C | train |
NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 | train |
COC(=O)Cn1c(C(O)c2ccccc2)nc2ccccc21 | train |
CC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 | train |
O=C(CSc1nnc2n1CCCCC2)Nc1ccc(F)cc1 | train |
Cc1ccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1 | train |
O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1 | train |
COc1cc(OC)cc(Oc2nc(C)c(Cl)c(C)c2C(N)=O)c1 | train |
Nc1ncnc2[nH]c(SCC(=O)NCc3ccco3)nc12 | train |
Nc1ncnc2[nH]c(Sc3ncnc4ccccc34)nc12 | train |
N#Cc1cn(CC(=O)NC2CCCCCC2)c2ccccc12 | train |
N#Cc1cn(CC(=O)NCc2ccccc2)c2ccccc12 | train |
Cc1c(C#N)c2ccccc2n1CC(=O)NCC1CCCO1 | train |
Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccco1 | train |
Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccccc1 | train |
Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2 | train |
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCOCC1 | train |
Nc1ncnc2[nH]c(SCc3nc4ccccc4[nH]3)nc12 | train |
O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccnc1 | train |
COc1cc2ccccc2cc1C(=O)NCc1cccnc1 | train |
Cc1cccc(OCC(=O)NCc2cccnc2)c1C | train |
COc1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 | train |
Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1C | train |
N#Cc1c(N)c(C#N)c(-c2ccc(O)cc2)c2c1CCCC2 | train |
O=C(Nn1cnnc1)c1ccc(C(=O)Nn2cnnc2)cc1 | train |
CCCN(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1 | train |
CCC(CO)NS(=O)(=O)c1ccc(NC(C)=O)cc1 | train |
CC(=O)Nc1ccc(S(=O)(=O)N(C)CCO)cc1 | train |
CC(=O)Nc1ccc(S(=O)(=O)NC2CCCC2)cc1 | train |
CC1CCN(C(=O)c2ccccc2Br)CC1 | train |
COc1ccc(CC(=O)N(C)C2CCCCC2)cc1 | train |
O=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1 | train |
O=C(c1cccc(C(=O)N2CCCC2)c1)N1CCCC1 | train |
CC1CCCCN1C(=O)c1ccc(C(=O)N2CCCCC2C)cc1 | train |
CN(C1CCCCC1)S(=O)(=O)c1ccccc1 | train |
CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 | train |
Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 | train |
COc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 | train |
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 | train |
O=S(=O)(Nc1ccccc1)c1ccc(F)cc1 | train |
Cc1ccccc1NS(=O)(=O)c1ccc(F)cc1 | train |
O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1 | train |
CC1CCCCN1S(=O)(=O)c1ccc(F)cc1 | train |
CC(C)N(Cc1ccccc1)C(=O)c1ccccc1 | train |
O=C(c1ccc(Cl)cc1)N1CCc2ccccc2C1 | train |
CCN(Cc1ccccc1)C(=O)c1ccc(OC)cc1 | train |
CCN(C(=O)c1ccc(OC)cc1)C1CCCCC1 | train |
O=C(c1ccccc1Cl)N1CCc2ccccc2C1 | train |
O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl | train |
O=C(NCC1CCCO1)c1ccc(Cl)cc1Cl | train |
COc1ccc(CNC(=O)c2ccccc2Br)cc1 | train |
COc1ccccc1CNC(=O)c1ccccc1Br | train |
CC1CCCN(C(=O)c2ccccc2Br)C1 | train |
CC1CC(C)CN(C(=O)c2ccccc2Br)C1 | train |
O=C(c1ccccc1Br)N1CCCCC1CO | train |
COC(=O)c1cc(NC(=O)Cc2ccccc2)cc(C(=O)OC)c1 | train |
CCOc1ccccc1NC(=O)Cc1ccc(OC)cc1 | train |
COc1ccc(CC(=O)N(C)c2ccccc2)cc1 | train |
COc1ccc(CC(=O)N2CC(C)CC(C)C2)cc1 | train |