SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
Cn1c(=O)oc2ccc(C(=O)c3ccccc3)cc21 | train |
OCC(Cc1ccccc1)Nc1ncnc2[nH]cnc12 | train |
Cc1cc(N2CCN(S(C)(=O)=O)CC2)ncn1 | train |
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | train |
Cc1cc(=O)c(N)nn1-c1cc(C(F)(F)F)ccc1Cl | train |
O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1 | train |
Cc1cccnc1-n1c(C)nc2ccccc2c1=O | train |
CC1(C)Oc2cc(C(N)=O)sc2C(N2CCCC2=O)C1O | train |
O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O | train |
Cn1c(O)c(C(=O)Nc2ccccc2)c2cccnc21 | train |
CC(C)(C)n1c(O)c(C(=O)Nc2ccccc2)c2cccnc21 | train |
COc1ccc(C(=O)NC2CCCCNC2=O)cc1 | train |
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N | train |
CCC(=O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2 | train |
CCC(O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2 | train |
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | train |
Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1 | train |
Cn1ccc2cc(NC(=O)Nc3cncnc3)ccc21 | train |
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | train |
CNC(=O)c1cccc(NC(=O)Cc2cccc3ccccc23)c1 | train |
COc1ccnc(N2CCN(C(=O)c3ccco3)CC2)n1 | train |
COc1ccnc(N2CCN(C(=O)c3ccccc3)CC2)n1 | train |
COc1ccnc(N2CCN(C(=O)c3ccccn3)CC2)n1 | train |
NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 | train |
Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cn1 | train |
O=C(Nc1ccccc1)Nc1ccc2ncccc2c1 | train |
O=C(Nc1cccnc1)Nc1cccc(C(F)(F)F)c1 | train |
O=C(Nc1cccnc1)c1cc(=O)c2ccccc2o1 | train |
CC(Oc1ccc(Cl)cc1)c1ccnc2ncnn12 | train |
O=C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 | train |
COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC1CCCC1 | train |
COCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 | train |
CC(=O)Nc1ccccc1-c1nc2ccccc2o1 | train |
CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O | train |
NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2CO)cc1 | train |
COc1ccc(S(=O)(=O)NC2CCc3ccccc32)cc1OC | train |
COc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1OC | train |
COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1OC | train |
CN(c1ccccc1)c1nc(N2CCOCC2)nc(-n2ccnc2)n1 | train |
O=C1N=C(N2CCCCC2)CN1c1ccc(Cl)cc1 | train |
O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1 | train |
COc1ccccc1CNC(=O)c1ccc2cnccc2n1 | train |
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1F | train |
O=C(C1c2ccccc2Oc2ccccc21)N1CCOCC1 | train |
CN(C)S(=O)(=O)N1CCN(c2ncccn2)CC1 | train |
Cc1sc2[nH]c(=O)n(C3CCCCC3)c(=O)c2c1C | train |
CNc1cc(=NS(=O)(=O)c2ccc(N)cc2)[nH]c(NC)n1 | train |
COc1ccc2cc(-c3cccc(N)c3)cc(CCNC(C)=O)c2c1 | train |
Cc1ccc(OCc2nn3c(=O)c(C)nnc3s2)cc1 | train |
Cc1nnc2sc(COc3ccc(Cl)cc3)nn2c1=O | train |
Clc1ccc(-c2c[nH]nc2N2CCOCC2)cc1 | train |
COc1cccc(Oc2ccc(NC(C)=O)cc2)c1 | train |
COc1ccc(C(C)Cn2cc[nH]c2=O)cc1OCC1CC1 | train |
O=c1[nH]c(-c2ccccc2)nn1-c1ccccc1Cl | train |
CC#Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N | train |
COc1ccc(C(=O)Nc2c(C)cccc2C)cc1 | train |
Cc1cccc(C)c1NC(=O)c1ccc(C#N)cc1 | train |
Nc1nc2c(ncn2C2CCC(CO)O2)c(=O)[nH]1 | train |
COc1ccc(C=Cc2cc(O)c(OC)c(OC)c2)cc1O | train |
c1ccc(CSc2ncnc3ccccc23)nc1 | train |
Nc1ncnc2c1ncn2C1OC(CO)CC1F | train |
C=CCc1c(OC(C)=O)c2cccnc2n(-c2ccccc2)c1=O | train |
COc1ccc(Cc2cnc(N)nc2N)cc1OC | train |
COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1 | train |
COc1c(C)cnc(CSc2nccn2C)c1C | train |
O=c1cc(-c2ccncc2)nc(-c2cccnc2)[nH]1 | train |
O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3 | train |
O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3 | train |
O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(F)cc1 | train |
NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 | train |
CC(C)CCNC(=O)c1c[nH]c2ccccc2c1=O | train |
CCOc1ccc2[nH]cc(C(=O)NCc3cccnc3)c(=O)c2c1 | train |
O=C(NCc1ccccc1)c1c[nH]c2c(F)cccc2c1=O | train |
CC(C)c1cccc(C(C)C)c1NCc1ccccn1 | train |
CC1CCC(NC(=O)c2cc3ccccc3o2)CC1 | train |
COc1ccc2[nH]cc(CCNC(=O)c3ccco3)c2c1 | train |
COc1ccc2[nH]cc(CCNC(=O)C3CCCO3)c2c1 | train |
COc1ccc(-c2cnc3c(-c4cccnc4)cnn3c2)cc1 | train |
CCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1 | train |
CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(C)=O)C2 | train |
Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1 | train |
O=C(Nc1ccnc2[nH]ncc12)c1ccccc1Cl | train |
CC(C)Oc1ccccc1C(=O)Nc1ccnc2[nH]ncc12 | train |
Cn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1 | train |
CCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C | train |
O=C(COc1ccc(Cl)cc1Cl)Nc1nccs1 | train |
COC1OC2COC(c3ccccc3)OC2CC1O | train |
CC(C)Nc1nc(NC(C)C)nc(N(C)C(N)=O)n1 | train |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1C(F)(F)F | train |
CC(=O)N1c2ccccc2C(Nc2ccccc2)CC1C | train |
O=C(c1ccc2c(c1)OCO2)N1CCCc2ccccc21 | train |
CCC(=O)NC1CC(C(C)(C)NC(=O)CC)CC=C1C | train |
Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 | train |
O=C(NCc1ccccn1)c1ccc(Cl)c(Cl)c1 | train |
NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2 | train |
NC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2c1CCCC2 | train |
Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C)c3)n(C)n2)c1 | train |
Cn1nc(C(=O)NCc2ccccc2)cc1C(=O)NCc1ccccc1 | train |
CC(=O)c1nnn(-c2ccccc2)c1Nc1ccccc1 | train |
COc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1O | train |