SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
Cc1nn(CCO)c(C)c1CNc1ccc(C(C)C)cc1 | train |
COc1cc(NCc2cn(C)nc2-c2cccnc2)cc(OC)c1 | train |
COc1cc(NCc2cn(C)nc2-c2ccncc2)cc(OC)c1 | train |
COc1cc(NCc2c(C)nn(CCO)c2C)cc(OC)c1 | train |
CNC(=O)COc1ccccc1CNc1cc(C)cc(C)c1 | train |
Cc1cc(C)cc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
Cc1cc(C)cc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
Cc1cc(C)cc(NCc2ccccc2OCC(=O)N(C)C)c1 | train |
CCc1ccc(NCc2cn(C)nc2-c2cccnc2)cc1 | train |
CCc1ccc(NCc2ccccc2OCC(=O)N(C)C)cc1 | train |
CNC(=O)COc1ccccc1CNc1ccc(C)c(F)c1 | train |
Cc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1F | train |
CNC(=O)COc1ccccc1CNc1cccc2c1CCCC2 | train |
Cn1cc(CNc2cccc3c2CCCC3)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc3c2CCCC3)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1cccc2c1CCCC2 | train |
CCc1cccc(NCc2ccccc2OCC(=O)NC)c1 | train |
CCc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CCc1cccc(NCc2ccccc2OCC(=O)N(C)C)c1 | train |
Cc1nc2ccc(NCc3cn(C)nc3-c3cccnc3)cc2s1 | train |
Cc1nc2ccc(NCc3cn(C)nc3-c3ccncc3)cc2s1 | train |
Cc1nc2ccc(NCc3c(C)nn(CCO)c3C)cc2s1 | train |
CCc1nc(CNc2ccc(-c3nccs3)cc2)cs1 | train |
Cn1cc(CNc2ccc(-c3nccs3)cc2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccc(-c3nccs3)cc2)c(-c2ccncc2)n1 | train |
CC(C)c1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
Cc1nn(CCO)c(C)c1CNc1cccc(C(C)C)c1 | train |
COc1c(C)cc(CNc2ccc(N3CCCC3=O)cc2)cc1C | train |
Cn1cc(CNc2ccc(N3CCCC3=O)cc2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccc(N3CCCC3=O)cc2)c(-c2ccncc2)n1 | train |
CC(C)(C)c1nc(CNc2ccc(N3CCCC3=O)cc2)cs1 | train |
CCc1nc(CNc2cccc(-c3csc(C)n3)c2)cs1 | train |
CNC(=O)COc1ccccc1CNc1ccc2oc(C)nc2c1 | train |
CCc1nc(CNc2ccc3oc(C)nc3c2)cs1 | train |
Cc1nc2cc(NCc3cn(C)nc3-c3cccnc3)ccc2o1 | train |
Cc1nc2cc(NCc3ccccc3OCC(=O)N(C)C)ccc2o1 | train |
COc1c(C)cc(CNc2ccc3c(c2)CCN3C(C)=O)cc1C | train |
CCc1nc(CNc2ccc3c(c2)CCN3C(C)=O)cs1 | train |
CC(=O)N1CCc2cc(NCc3cn(C)nc3-c3cccnc3)ccc21 | train |
CC(=O)N1CCc2cc(NCc3cn(C)nc3-c3ccncc3)ccc21 | train |
CC(=O)N1CCc2cc(NCc3c(C)nn(CCO)c3C)ccc21 | train |
CC(=O)N1CCc2cc(NCc3csc(C(C)(C)C)n3)ccc21 | train |
COc1c(C)cc(CNc2cccc(N3CCCC3=O)c2)cc1C | train |
CCc1nc(CNc2cccc(N3CCCC3=O)c2)cs1 | train |
Cn1cc(CNc2cccc(N3CCCC3=O)c2)c(-c2cccnc2)n1 | train |
CC(C)(C)c1nc(CNc2cccc(N3CCCC3=O)c2)cs1 | train |
COc1c(C)cc(CNc2ccc3c(c2)NC(=O)CS3)cc1C | train |
CCc1nc(CNc2ccc3c(c2)NC(=O)CS3)cs1 | train |
CC(C)(C)c1nc(CNc2ccc3c(c2)NC(=O)CS3)cs1 | train |
CNC(=O)COc1ccccc1CNc1ccc(SC)cc1 | train |
CSc1ccc(NCc2cn(C)nc2-c2cccnc2)cc1 | train |
CSc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1 | train |
CSc1ccc(NCc2ccccc2OCC(=O)N(C)C)cc1 | train |
CCc1nc(CNc2ccc(N3CCCC3=O)c(OC)c2)cs1 | train |
CCc1nc(CNc2ccc(NC(=O)C3CC3)cc2)cs1 | train |
Cn1cc(CNc2ccc(NC(=O)C3CC3)cc2)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1ccc(NC(=O)C2CC2)cc1 | train |
CCc1nc(CNc2ccc(NC(=O)c3ccco3)cc2)cs1 | train |
COc1c(C)cc(CNc2ccc(N3CCOCC3)cn2)cc1C | train |
CNC(=O)COc1ccccc1CNc1ccc(-n2cccn2)cc1 | train |
CCc1nc(CNc2ccc(-n3cccn3)cc2)cs1 | train |
Cn1cc(CNc2ccc(-n3cccn3)cc2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccc(-n3cccn3)cc2)c(-c2ccncc2)n1 | train |
CNC(=O)COc1ccccc1CNc1ccc(-n2ccnc2)cc1 | train |
CCc1nc(CNc2ccc(-n3ccnc3)cc2)cs1 | train |
Cn1cc(CNc2ccc(-n3ccnc3)cc2)c(-c2ccncc2)n1 | train |
CC(C)(C)c1nc(CNc2ccc(-n3ccnc3)cc2)cs1 | train |
COc1c(C)cc(CNc2ccc(F)c(NC(C)=O)c2)cc1C | train |
CNC(=O)COc1ccccc1CNc1ccc(F)c(NC(C)=O)c1 | train |
CCc1nc(CNc2ccc(F)c(NC(C)=O)c2)cs1 | train |
CC(=O)Nc1cc(NCc2csc(-c3ccsc3)n2)ccc1F | train |
CC(=O)Nc1cc(NCc2cn(C)nc2-c2cccnc2)ccc1F | train |
CC(=O)Nc1cc(NCc2cn(C)nc2-c2ccncc2)ccc1F | train |
CC(=O)Nc1cc(NCc2csc(C(C)(C)C)n2)ccc1F | train |
Cn1cc(CNc2cccc(OC(F)(F)F)c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc(OC(F)(F)F)c2)c(-c2ccncc2)n1 | train |
CCc1nc(CNc2ccc(NC(=O)CC(C)C)cc2)cs1 | train |
CCc1nc(CNc2cccc(OC(F)F)c2)cs1 | train |
Cn1cc(CNc2cccc(OC(F)F)c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc(OC(F)F)c2)c(-c2ccncc2)n1 | train |
CCOc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CCOc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
CNC(=O)COc1ccccc1CNc1ccc2c(c1)CCC(=O)N2 | train |
CCc1nc(CNc2ccc3c(c2)CCC(=O)N3)cs1 | train |
Cn1cc(CNc2ccc3c(c2)CCC(=O)N3)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1ccc2c(c1)CCC(=O)N2 | train |
CC(C)(C)c1nc(CNc2ccc3c(c2)CCC(=O)N3)cs1 | train |
CCc1nc(CNc2cccc(NC(=O)C(C)C)c2)cs1 | train |
CC(C)C(=O)Nc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CNC(=O)COc1ccccc1CNc1ccc(C)c(NC(C)=O)c1 | train |
CCc1nc(CNc2ccc(C)c(NC(C)=O)c2)cs1 | train |
CC(=O)Nc1cc(NCc2csc(-c3ccsc3)n2)ccc1C | train |
CC(=O)Nc1cc(NCc2cn(C)nc2-c2cccnc2)ccc1C | train |
CC(=O)Nc1cc(NCc2cn(C)nc2-c2ccncc2)ccc1C | train |
CC(=O)Nc1cc(NCc2c(C)nn(CCO)c2C)ccc1C | train |
CC(=O)Nc1cc(NCc2csc(C(C)(C)C)n2)ccc1C | train |
COc1c(C)cc(CNc2ccc(CC(N)=O)cc2)cc1C | train |
CCc1nc(CNc2ccc(CC(N)=O)cc2)cs1 | train |
NC(=O)Cc1ccc(NCc2csc(-c3ccsc3)n2)cc1 | train |
Cn1cc(CNc2ccc(CC(N)=O)cc2)c(-c2cccnc2)n1 | train |