SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
CCCS(=O)c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1 | train |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 | train |
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO | train |
Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C | train |
CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O | train |
CCOC(=O)c1cncn1C1CCCc2ccccc21 | train |
COc1ccccc1OC(=O)Oc1ccccc1OC | train |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O | train |
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21 | train |
CCC(=O)c1ccc(OCC(O)CO)c(OC)c1 | train |
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1 | train |
COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O | train |
COc1c(C)cnc(CS(=O)c2nc3ccccc3[nH]2)c1C | train |
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | train |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | train |
CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1 | train |
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | train |
COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O | train |
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | train |
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 | train |
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 | train |
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | train |
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F | train |
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1 | train |
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | train |
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12 | train |
CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O | train |
CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21 | train |
CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O | train |
NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 | train |
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | train |
CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1 | train |
COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1 | train |
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl | train |
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1 | train |
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C | train |
NS(=O)(=O)c1ccc(NCc2ccccc2)cc1 | train |
CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1 | train |
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | train |
CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C | train |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | train |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | train |
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O | train |
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl | train |
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O | train |
Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1 | train |
CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O | train |
CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1 | train |
NC(=O)c1cc(Br)cc(Br)c1O | train |
O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1 | train |
CCCN(CCC)S(=O)(=O)c1ccc(C)cc1 | train |
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1 | train |
CCc1ccccc1-n1c(C)nc2ccccc2c1=O | train |
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | train |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | train |
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 | train |
CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 | train |
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1 | train |
COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O | train |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | train |
CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | train |
Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 | train |
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2 | train |
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | train |
Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1 | train |
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | train |
Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O | train |
O=C(c1ccccc1Nc1ccncc1)N1CCCCC1 | train |
CC1=NC(=O)C(C#N)=CC1=C1C=CN2C=CNC2=C1 | train |
CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1 | train |
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1 | train |
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1 | train |
CCN(CC)C(=O)c1ccccc1C(=O)N(CC)CC | train |
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1O | train |
C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | train |
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1 | train |
CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2 | train |
Cc1c(NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C | train |
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O | train |
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | train |
Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1 | train |
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1 | train |
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 | train |
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21 | train |
Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C | train |
CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 | train |
Cc1nn(C)c2c1C(c1cccc(Cl)c1)=NCCN2 | train |
NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1 | train |
COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21 | train |
N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1 | train |
CN(C)c1ncnc2c1ncn2Cc1ccccc1 | train |
CCOC(=O)n1nc(N)c2c1CN(C(=O)OC(C)(C)C)C2 | train |
O=C1c2cccnc2CN1Cc1c(F)cccc1F | train |
COc1ccc(CN2Cc3ncccc3C2=O)cc1 | train |
O=C1c2cccnc2CN1Cc1ccc(Cl)cc1 | train |
O=C1c2cccnc2CN1Cc1cccc(Cl)c1 | train |
O=C1c2cccnc2CN1Cc1ccccc1C(F)(F)F | train |
CCOc1ccnc(N2CCN(C(=O)c3sccc3C#N)CC2)n1 | train |
CCc1nc(C#N)c(N2CCc3ccccc3CC2)nc1C | train |
COc1cccc(-c2csc(-c3cccnc3)n2)c1 | train |