SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
COc1ccc(C(=O)NCc2ccc(Cl)cc2)c(N)c1 | train |
Nc1c(Cl)cccc1C(=O)NCc1ccc(Cl)cc1 | train |
Cc1cc(Cl)ccc1NC(=O)c1cccc(F)c1N | train |
COc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(N)c1 | train |
Nc1c(F)cccc1C(=O)NCCc1c[nH]c2ccccc12 | train |
Nc1ccc(F)cc1C(=O)NCCc1c[nH]c2ccccc12 | train |
COc1cc(C(C)=O)cc(-c2cnn(C)c2)c1OC | train |
Cn1cc(-c2ccc(CC(=O)c3ccccc3)cc2)cn1 | train |
Cn1cc(-c2ccc(CC(=O)c3cccnc3)cc2)cn1 | train |
CC(=O)c1sc(-c2ccncc2)nc1-c1cnn(C)c1 | train |
O=C(Cc1ccc(-c2ccc(O)cc2)cc1)c1cccnc1 | train |
CC(=O)c1ccc(-c2cnn(-c3ccccc3)c2)o1 | train |
CC(=O)c1cncc(-c2cnn(-c3ccccc3)c2)c1 | train |
CC(=O)c1ccc(-c2cnn(-c3ccccc3)c2)s1 | train |
CC(C)(C)OC(=O)NCc1ccc(NCCO)cc1 | train |
CC(C)(C)OC(=O)NCc1cccc(NCCO)c1 | train |
Fc1ccc(NCCc2nccs2)c(F)c1F | train |
FC(F)(F)c1cccc(NCCc2nccs2)c1 | train |
CN(c1ccc(O)cc1)c1ccc(CN2CCOCC2)cc1 | train |
Oc1ccccc1Nc1ccc(CN2CCOCC2)cc1 | train |
Oc1cccc(Nc2ccc(CN3CCOCC3)cc2)c1 | train |
Oc1ccc(Nc2ccc(CN3CCOCC3)cc2)cc1 | train |
CC(=O)N1CCc2cc(Nc3cccc(F)c3)ccc21 | train |
N#Cc1cccc(Nc2ccc(CN3CCOCC3)cc2)c1 | train |
COc1ccccc1Nc1ccc2c(c1)CCN2C(C)=O | train |
COc1cccc(Nc2ccc3c(c2)CCN3C(C)=O)c1 | train |
COc1ccc(Nc2ccc3c(c2)CCN3C(C)=O)cc1 | train |
CC(=O)c1ccc(Nc2ccc3c(c2)CCN3C(C)=O)cc1 | train |
CC(=O)c1ccccc1Nc1ccc2c(c1)CCN2C(C)=O | train |
CCn1cnnc1CNCc1ccccc1OC1CCCC1 | train |
CCc1nc(CNCCc2cccc(OC)c2)cs1 | train |
CCc1nc(CNCc2ccc(-n3ccnc3C)nc2)cs1 | train |
Cc1cccc(NCc2c(C)nn(CCO)c2C)c1C | train |
CCc1ccccc1NCc1c(C)nn(CCO)c1C | train |
COc1ccc(NC(C)=O)cc1NCc1cc(C)c(OC)c(C)c1 | train |
CCc1nc(CNc2cc(NC(C)=O)ccc2OC)cs1 | train |
COc1ccc(NC(C)=O)cc1NCc1c(C)nn(CCO)c1C | train |
COc1ccc(NC(C)=O)cc1NCc1csc(C(C)(C)C)n1 | train |
CCc1nc(CNc2ccccc2N2CCCC2)cs1 | train |
Cc1nn(CCO)c(C)c1CNc1ccccc1N1CCCC1 | train |
CCc1nc(CNc2cccc3cccnc23)cs1 | train |
CCc1nc(CNc2cccc(NC(C)=O)c2C)cs1 | train |
CC(=O)Nc1cccc(NCc2csc(C(C)(C)C)n2)c1C | train |
CCCc1ccccc1NCc1c(C)nn(CCO)c1C | train |
CCc1nc(CNc2cccc(C(=O)NC)c2C)cs1 | train |
CNC(=O)c1cccc(NCc2csc(-c3ccsc3)n2)c1C | train |
CCc1nc(CNc2cc(NC(=O)C(C)C)ccc2C)cs1 | train |
Cc1ccc(NC(=O)C(C)C)cc1NCc1c(C)nn(CCO)c1C | train |
CCC(=O)Nc1ccc(C)c(NCc2csc(CC)n2)c1 | train |
CCc1nc(CNc2cc(NC(=O)C3CC3)ccc2C)cs1 | train |
CCc1nc(CNc2cc(NC(C)=O)ccc2C)cs1 | train |
CC(=O)Nc1ccc(C)c(NCc2csc(-c3ccsc3)n2)c1 | train |
CC(=O)Nc1ccc(C)c(NCc2csc(C(C)(C)C)n2)c1 | train |
CCN(Cc1ccccc1NCc1cc(C)c(OC)c(C)c1)C(C)=O | train |
CCc1nc(CNc2ccccc2CN(CC)C(C)=O)cs1 | train |
CCN(Cc1ccccc1NCc1csc(C(C)(C)C)n1)C(C)=O | train |
COc1c(C)cc(CNc2ccc(NC(C)=O)cc2)cc1C | train |
CNC(=O)COc1ccccc1CNc1ccc(NC(C)=O)cc1 | train |
CC(=O)Nc1ccc(NCc2cn(C)nc2-c2cccnc2)cc1 | train |
CC(=O)Nc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1 | train |
CC(=O)Nc1ccc(NCc2csc(C(C)(C)C)n2)cc1 | train |
CC(=O)Nc1ccc(NCc2ccccc2OCC(=O)N(C)C)cc1 | train |
Cn1cc(CNc2ccccc2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccccc2)c(-c2ccncc2)n1 | train |
CN(C)C(=O)COc1ccccc1CNc1ccccc1 | train |
Cn1cc(CNc2cccc(Br)c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc(Br)c2)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1cccc(Br)c1 | train |
CNC(=O)COc1ccccc1CNc1cccc(C)c1 | train |
Cc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
Cc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
Cc1cccc(NCc2ccccc2OCC(=O)N(C)C)c1 | train |
CNC(=O)COc1ccccc1CNc1cccc(OC)c1 | train |
COc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
COc1cccc(NCc2ccccc2OCC(=O)N(C)C)c1 | train |
CNC(=O)COc1ccccc1CNc1ccc(F)cc1 | train |
Cn1cc(CNc2ccc(F)cc2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2ccc(F)cc2)c(-c2ccncc2)n1 | train |
Cc1nn(CCO)c(C)c1CNc1ccc(F)cc1 | train |
CN(C)C(=O)COc1ccccc1CNc1ccc(F)cc1 | train |
CNC(=O)COc1ccccc1CNc1cccc(F)c1 | train |
Cn1cc(CNc2cccc(F)c2)c(-c2cccnc2)n1 | train |
Cn1cc(CNc2cccc(F)c2)c(-c2ccncc2)n1 | train |
CN(C)C(=O)COc1ccccc1CNc1cccc(F)c1 | train |
CNC(=O)COc1ccccc1CNc1cccc(SC)c1 | train |
CSc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CSc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
CSc1cccc(NCc2ccccc2OCC(=O)N(C)C)c1 | train |
CNC(=O)COc1ccccc1CNc1ccc(C)c(Cl)c1 | train |
Cc1ccc(NCc2cn(C)nc2-c2ccncc2)cc1Cl | train |
Cc1ccc(NCc2ccccc2OCC(=O)N(C)C)cc1Cl | train |
CNC(=O)COc1ccccc1CNc1ccc2ccccc2c1 | train |
Cn1cc(CNc2ccc3ccccc3c2)c(-c2cccnc2)n1 | train |
CN(C)C(=O)COc1ccccc1CNc1ccc2ccccc2c1 | train |
CCc1nc(CNc2cccc3cnccc23)cs1 | train |
CC(=O)Nc1cccc(NCc2cn(C)nc2-c2cccnc2)c1 | train |
CC(=O)Nc1cccc(NCc2cn(C)nc2-c2ccncc2)c1 | train |
CC(=O)Nc1cccc(NCc2csc(C(C)(C)C)n2)c1 | train |
CC(=O)Nc1cccc(NCc2ccccc2OCC(=O)N(C)C)c1 | train |
CC(C)c1ccc(NCc2cn(C)nc2-c2ccncc2)cc1 | train |