SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
Cc1ccc(NC(=O)CSc2ccccn2)cc1Cl | train |
O=C(CSc1ccc(F)cc1)Nc1ccc(F)cc1 | train |
Cc1cccc(NC(=O)CSc2nnnn2-c2ccccc2)c1C | train |
Cc1cccc(NC(=O)CSc2nccn2C)c1C | train |
CC(=O)N(C)c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(C)c(C)c2)C1 | train |
COC(=O)C1CCN(C(=O)c2ccc(C)c(C)c2)CC1 | train |
Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)cc2)C1 | train |
CC(=O)N(C)c1ccc(NC(=O)c2ccco2)cc1 | train |
Cc1cccc(N2CCN(C(=O)c3ccco3)CC2)c1C | train |
COc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 | train |
COc1cccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)c1 | train |
COC(=O)C1CCN(C(=O)c2cccc(OC)c2)CC1 | train |
Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1 | train |
COC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 | train |
CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)C)cc2)c1 | train |
CN(C)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 | train |
CC(=O)Nc1ccc(C(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1 | train |
COCC(C)NC(=O)c1ccc(OC(C)=O)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccc(OC(C)=O)cc2)C1 | train |
COC(=O)C1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1 | train |
CC(=O)Oc1ccc(C(=O)Nc2ccccc2Br)cc1 | train |
CC(=O)Oc1ccccc1C(=O)Nc1ccc(N(C)C(C)=O)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccccc2OC(C)=O)C1 | train |
COC(=O)C1CCN(C(=O)c2ccccc2OC(C)=O)CC1 | train |
Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1 | train |
COCC(C)NC(=O)c1c(Cl)cccc1Cl | train |
CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 | train |
CCOC(=O)C1CCCN(C(=O)N2CCOCC2)C1 | train |
CCOc1ccccc1C(=O)Nc1ccc(N(C)C(C)=O)cc1 | train |
CCOC(=O)C1CCCN(C(=O)c2ccccc2OCC)C1 | train |
CCOc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 | train |
Cc1cc(NC(=O)Cc2ccc(Cl)cc2)no1 | train |
COCC(C)NC(=O)Cc1ccc(Br)cc1 | train |
Cc1cc(NC(=O)Cc2ccc(Br)cc2)no1 | train |
NS(=O)(=O)c1ccc(CCNC(=O)CCc2ccccc2)cc1 | train |
CCOC(=O)C1CCCN(C(=O)CCc2ccccc2)C1 | train |
CCC(C(=O)Nc1nnc(C)s1)c1ccccc1 | train |
CCC(C(=O)N1CCC(C(=O)OC)CC1)c1ccccc1 | train |
CCOC(=O)c1cccc(NC(=O)Cc2cccs2)c1 | train |
NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1 | train |
CC(=O)N(C)c1ccc(NC(=O)Cc2cccs2)cc1 | train |
O=C(Cc1cccs1)NCc1ccc2c(c1)OCO2 | train |
COCC(C)NC(=O)c1cc(Cl)ccc1OC | train |
COc1ccc(Cl)cc1C(=O)Nc1ccc(N(C)C(C)=O)cc1 | train |
CCOC(=O)C1CCCN(C(=O)CC(C)(C)C)C1 | train |
CCC(C)(C)C(=O)Nc1ccc(N(C)C(C)=O)cc1 | train |
CCOC(=O)C1CCCN(C(=O)C(C)(C)CC)C1 | train |
CN(C)S(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 | train |
COc1cc(SC)ccc1C(=O)Nc1ccc(N(C)C(C)=O)cc1 | train |
CC(Oc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | train |
CC(=O)N(C)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1 | train |
NS(=O)(=O)c1ccc(CCNC(=O)COc2ccccc2)cc1 | train |
O=C(COc1ccccc1)NCc1ccc2c(c1)OCO2 | train |
COc1ccc(C(=O)CSc2ccccn2)cc1 | train |
COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC(C)C2 | train |
CC(=O)c1ccc(OCCn2cnc3c(N)ncnc32)cc1 | train |
Cc1c(C(=O)N2CCCCC2)sc2nc[nH]c(=O)c12 | train |
COc1ccccc1C(=O)Nc1ccc(NC(C)=O)cc1 | train |
O=C(NCCc1nc2ccccc2[nH]1)C1COc2ccccc2O1 | train |
Nc1c(-c2nc3ccccc3[nH]2)nnn1Cc1ccccc1 | train |
Fc1ccc(CSc2ncnc3[nH]cnc23)c2ccccc12 | train |
COc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 | train |
CC(C)c1ccc(NC(=O)CSc2nccn2C)cc1 | train |
CC(C)c1ccc(NC(=O)CSc2nncn2C)cc1 | train |
COc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 | train |
CCCc1ccc(OCC(=O)Nc2nccs2)cc1 | train |
O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCOCC1 | train |
Cc1noc(COc2ccccc2OCC(N)=O)n1 | train |
Cc1cc(C)cc(OCC(=O)NCCc2nc3ccccc3[nH]2)c1 | train |
O=S(=O)(NCc1cccnc1)c1cccs1 | train |
CC(C)(C)C(=O)CSc1ncnc2[nH]cnc12 | train |
COC(=O)c1ccn(COc2ccccc2Cl)n1 | train |
COC(=O)c1ccn(COc2ccc(Cl)cc2)n1 | train |
COC(=O)c1ccn(COc2cccc(Cl)c2)n1 | train |
CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1 | train |
Clc1ccc(COc2ccc(CNn3cnnc3)cc2)cc1 | train |
COc1cc(CNn2cnnc2)ccc1OCc1ccc(Cl)cc1 | train |
CS(=O)(=O)c1nnc(-c2ccccc2)n1-c1ccccc1 | train |
Cn1c(=O)n(C)c(=O)n(CC(=O)N2CCCCC2)c1=O | train |
Cc1ccc(-n2c(SCC(N)=O)nc3ccccc3c2=O)cc1 | train |
O=C(NCc1cccnc1)c1ccccc1C(=O)c1ncc[nH]1 | train |
O=C1Nc2ccccc2C1=c1sc2n(c1=O)CCCN=2 | train |
O=c1[nH]n(-c2nn3nnnc3c3ccccc23)c(=O)c2ccccc12 | train |
COc1ccc(CCNS(=O)(=O)c2ccc(SC)cc2)cc1 | train |
O=C(c1ccco1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F | train |
Cn1c(=O)c2c(nc(Nc3ccccc3)n2CCO)n(C)c1=O | train |
CCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1 | train |
Nc1nonc1-c1noc(-c2cccc(Br)c2)n1 | train |
Nc1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2 | train |
CCN(CC)C(=O)c1sc2nc3c(cc2c1N)CCC3 | train |
Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCCC3 | train |
c1ccc2c(N3CCN(c4ncnc5ccccc45)CC3)ncnc2c1 | train |
Cc1cccc(OCC(=O)Nc2nc3ccccc3n2C)c1C | train |
CC(C)(C)c1ccc(-c2nc(-c3nonc3N)no2)cc1 | train |
Cc1cc(OC(C)c2nc(-c3nonc3N)no2)ccc1Cl | train |
CC(=O)Nc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N | train |
COC(=O)C1=C(C)NC(=O)NC1c1cc(Cl)cc2c1OCOC2 | train |
Subsets and Splits