SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
Cc1c(NCc2cccc(Cl)c2)cccc1C(=O)N1CCOCC1 | train |
Cc1c(NCc2cccc(O)c2)cccc1C(=O)N1CCOCC1 | train |
COc1ccccc1CNc1cccc(C(=O)N2CCOCC2)c1C | train |
Cc1cccc(CNc2cccc(C(=O)N3CCOCC3)c2C)c1C | train |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)cc1C | train |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)c(C)c1 | train |
Cc1ncc(CNC2CCCOc3ccc(F)cc32)s1 | train |
CCOC(=O)N(C)c1ccc(NCc2c[nH]nc2C)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2cscn2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2csc(CC)n2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2cnn(C(C)(C)C)c2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccc(C(=O)NC)cc2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccc(C#N)cc2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2cccc(C#N)c2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2c(C)nn(C)c2C)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2cc(C#N)n(C)c2C)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2c(C)noc2C)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccccn2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2cccnc2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCC(C)C)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccncc2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccsc2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccc(OC)c(O)c2)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2ccc3c(c2)OCCO3)cc1 | train |
CCOC(=O)N(C)c1ccc(NCc2cccc(O)c2)cc1 | train |
COC(=O)C1(C)Cc2cccn2-c2ccccc2O1 | train |
CC(O)(c1ccccc1)c1cccn1-c1ccccc1CO | train |
CC(=O)OCc1ccccc1-n1cccc1C(C)=O | train |
COC(=O)c1cc(NC(=O)N2CCCC2)ccc1OC | train |
COC(=O)c1cc(OC)ccc1NC(=O)N1CCCC1 | train |
COC(=O)c1cc(OC)ccc1NC(=O)OC(C)(C)C | train |
COC(=O)c1cc(OC)ccc1NC(=O)N(C)C | train |
CC(C)N(C(=O)Oc1ccc(F)cc1F)C(C)C | train |
COC(=O)C(NC(=O)OC(C)(C)C)c1cccc(Cl)c1 | train |
CCOC(=O)C1CN(Cc2ccc(OC)cc2)CCC1=O | train |
CCOc1ncc(Br)c(N)c1Br | train |
Cc1cnc2c(Br)ccc(Br)c2n1 | train |
CC(C)(C)OC(=O)NCCCOc1cccnc1F | train |
CC(C(O)c1ccccc1)N(C)C(=O)c1ncccc1Cl | train |
OC1(c2ncccc2F)CCC2(CC1)OCCO2 | train |
CCOC(=O)c1nc2cc(Cl)ccn2c1C(=O)OCC | train |
O=c1cc(-c2ccccc2)nc2cc(Cl)ccn12 | train |
O=C(Cc1cc(Br)ccn1)c1ccc(F)cc1 | train |
CNC(=O)c1cccc(Nc2cc(Cl)ccn2)c1 | train |
CC(C)C(=O)N1CCC(Oc2cc(Cl)ccn2)CC1 | train |
O=c1cc(-c2ccc(Cl)cc2)nc2cc(O)ccn12 | train |
Cc1ccc(-c2cc(=O)n3ccc(O)cc3n2)cc1 | train |
O=C(CC1CC1)Nc1cc(Br)ccn1 | train |
O=C(Nc1cc(Br)ccn1)c1ccccc1 | train |
CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cn2)CC1 | train |
CCOC(=O)Nc1cncc(NC(=O)OCC)c1 | train |
Cc1cnccc1C(=O)Nc1cc(C(F)(F)F)ccc1O | train |
CC(C)(C)OC(=O)N1CCC(OCC2CC2)CC1 | train |
COc1cc2c(cn1)N(C(=O)OC(C)(C)C)CC2 | train |
O=c1c2cc(Br)ccc2[nH]c2cccnc12 | train |
CCc1c(Br)cnc(N)c1Br | train |
COC(=O)c1c(Br)cnc(N)c1Br | train |
CCc1nc(N)c(Br)cc1Br | train |
N#Cc1c(Br)cnc(N)c1Br | train |
COC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C | train |
NC(=O)c1ccc2ccccc2c1Br | train |
CC(=O)Nc1cccc(-c2nc3cc(C)ccc3[nH]c2=O)c1 | train |
CC(NC(=O)OC(C)(C)C)c1nc(CO)nn1Cc1ccccc1 | train |