SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
CC(C)(C)c1nc(CNc2ccc(CC(N)=O)cc2)cs1 | train |
CCc1nc(CNc2ccc(CC(=O)NC(C)C)cc2)cs1 | train |
COc1cc(NCc2cc(C)c(OC)c(C)c2)ccc1NC(C)=O | train |
CCc1nc(CNc2ccc(NC(C)=O)c(OC)c2)cs1 | train |
COc1cc(NCc2csc(C(C)(C)C)n2)ccc1NC(C)=O | train |
CCc1nc(CNc2cccc(OCc3cccnc3)c2)cs1 | train |
CNC(=O)Cc1ccc(NCc2cc(C)c(OC)c(C)c2)cc1 | train |
CCc1nc(CNc2ccc(CC(=O)NC)cc2)cs1 | train |
CNC(=O)Cc1ccc(NCc2csc(-c3ccsc3)n2)cc1 | train |
CNC(=O)Cc1ccc(NCc2cn(C)nc2-c2cccnc2)cc1 | train |
CNC(=O)Cc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1 | train |
CNC(=O)Cc1ccc(NCc2csc(C(C)(C)C)n2)cc1 | train |
CC(C)COc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CC(C)COc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
Cn1cc(CNc2cccc(OC3CCCC3)c2)c(-c2ccncc2)n1 | train |
CCCOc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CCCOc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
CCc1nc(CNc2ccc(CN3CCCC3=O)cc2)cs1 | train |
CC(C)(C)c1nc(CNc2ccc(CN3CCCC3=O)cc2)cs1 | train |
COc1c(C)cc(CNc2ccc(CC(=O)N(C)C)cc2)cc1C | train |
CN(C)C(=O)Cc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1 | train |
Cc1nn(CCO)c(C)c1CNc1ccc(CC(=O)N(C)C)cc1 | train |
CN(C)C(=O)Cc1ccc(NCc2csc(C(C)(C)C)n2)cc1 | train |
CCc1nc(CNc2cccc(Oc3cnccn3)c2)cs1 | train |
CCc1nc(CNc2cccc(Cn3cccn3)c2)cs1 | train |
Cn1cc(CNc2cccc(Cn3cccn3)c2)c(-c2ccncc2)n1 | train |
COCc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CCc1nc(CNc2ccc3oc(C4CC4)nc3c2)cs1 | train |
Cn1cc(CNc2ccc3oc(C4CC4)nc3c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccc3oc(C4CC4)nc3c2)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1ccc2oc(C3CC3)nc2c1 | train |
CCc1nc(CNc2ccc(NC(=O)OC)cc2)cs1 | train |
COC(=O)Nc1ccc(NCc2cn(C)nc2-c2cccnc2)cc1 | train |
COC(=O)Nc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1 | train |
COC(=O)Nc1ccc(NCc2c(C)nn(CCO)c2C)cc1 | train |
COC(=O)Nc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
COC(=O)Nc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
COC(=O)Nc1cccc(NCc2c(C)nn(CCO)c2C)c1 | train |
COC(=O)Nc1cccc(NCc2csc(C(C)(C)C)n2)c1 | train |
Cc1nn(CCO)c(C)c1CNc1ccc(CN2CCOC2=O)cc1 | train |
CC(C)(C)c1nc(CNc2ccc(CN3CCOC3=O)cc2)cs1 | train |
CCc1nc(CNc2cccc(Cn3ccnc3C(C)C)c2)cs1 | train |
CCc1nc(CNc2cccc(N3CCOC3=O)c2)cs1 | train |
Cn1cc(CNc2cccc(N3CCOC3=O)c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc(N3CCOC3=O)c2)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1cccc(N2CCOC2=O)c1 | train |
CCc1nc(CNc2cccc(-c3nncn3C)c2)cs1 | train |
Cn1cc(CNc2cccc(-c3nncn3C)c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc(-c3nncn3C)c2)c(-c2ccncc2)n1 | train |
Cn1cnnc1-c1cccc(NCc2csc(C(C)(C)C)n2)c1 | train |
COc1c(C)cc(CNc2cccc(CN(C)C(C)=O)c2)cc1C | train |
CCc1nc(CNc2cccc(CN(C)C(C)=O)c2)cs1 | train |
CC(=O)N(C)Cc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CC(=O)N(C)Cc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
CC(=O)N(C)Cc1cccc(NCc2csc(C(C)(C)C)n2)c1 | train |
CCc1nc(CNc2cccc(CN(CC)C(C)=O)c2)cs1 | train |
CCN(Cc1cccc(NCc2csc(C(C)(C)C)n2)c1)C(C)=O | train |
CCc1nc(CNc2cccc(N3CCOCC3)c2)cs1 | train |
Cn1cc(CNc2cccc(N3CCOCC3)c2)c(-c2cccnc2)n1 | train |
CCc1nc(CNc2cccc3c2OCCO3)cs1 | train |
CCc1nc(CNc2ccc(CCN3CCOCC3)cc2)cs1 | train |
CCc1nc(CNc2ccc(N3CCOC3=O)cc2)cs1 | train |
Cn1cc(CNc2ccc(N3CCOC3=O)cc2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccc(N3CCOC3=O)cc2)c(-c2ccncc2)n1 | train |
CCOC(=O)Nc1cccc(NCc2csc(CC)n2)c1C | train |
CCOCc1ccccc1NCc1csc(CC)n1 | train |
CCCCOc1cccc(NCc2ccccn2)c1 | train |
CCCCOc1cccc(NCc2cccnc2)c1 | train |
CNC(=O)c1ccc(CNC(C)Cc2ccccc2F)cc1 | train |
Cc1n[nH]cc1CNCCc1c(Cl)cccc1Cl | train |
COc1ccccc1C1(CNCc2c[nH]nc2C)CCCC1 | train |
Cc1n[nH]cc1CNc1cccc(C(=O)N2CCOCC2)c1C | train |
Cc1c(NCc2cscn2)cccc1C(=O)N1CCOCC1 | train |
CCc1nc(CNc2cccc(C(=O)N3CCOCC3)c2C)cs1 | train |
Cc1c(NCc2cc(F)ccc2F)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2ccc(C#N)cc2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2cccc(C#N)c2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCCC(C)C)cccc1C(=O)N1CCOCC1 | train |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)s1 | train |
Cc1c(NCCCc2ccccc2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCC2CCCCC2)cccc1C(=O)N1CCOCC1 | train |
Cc1nc(CNc2cccc(C(=O)N3CCOCC3)c2C)cs1 | train |
Cc1c(NCCc2ccccc2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2ccccn2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2cccs2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2cccnc2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2ccco2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCC2CC=CCC2)cccc1C(=O)N1CCOCC1 | train |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)o1 | train |
Cc1c(NCc2ccncc2)cccc1C(=O)N1CCOCC1 | train |
Cc1ccsc1CNc1cccc(C(=O)N2CCOCC2)c1C | train |
Cc1c(NCc2ccsc2)cccc1C(=O)N1CCOCC1 | train |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)cc1 | train |
CCc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)cc1 | train |
Cc1c(NC2CCCC2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2ccccc2Cl)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2ccc(Cl)cc2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2ccc(F)cc2)cccc1C(=O)N1CCOCC1 | train |
COc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)cc1 | train |
Cc1c(NCc2ccc(F)cc2F)cccc1C(=O)N1CCOCC1 | train |