SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc21 | train |
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1 | train |
CSc1nc2ccccc2n1Cc1ccccn1 | train |
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | train |
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 | train |
CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 | train |
Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O | train |
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O | train |
Nc1nc2c(ncn2C2OC(CO)C(O)C2F)c(=O)[nH]1 | train |
CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC | train |
O=C(NCCc1c[nH]c2ccccc12)c1cccnc1 | train |
CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 | train |
O=C1CCCN1S(=O)(=O)c1ccc(Cl)cc1 | train |
O=C(c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | train |
CCc1c(OC)nc2nc(-c3noc(C)n3)cn2c1C | train |
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1 | train |
CSc1c(CCC(C)O)c(O)c(C)c(O)c1C(C)=O | train |
COc1cnc2c3c(nccc13)C(=O)c1ccccc1-2 | train |
Cc1cccc(C)c1NC(=O)c1ccc(S(C)(=O)=O)cc1 | train |
Cc1nc(Cn2cnc3c2c(=O)[nH]c(=O)n3C)no1 | train |
NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | train |
O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1 | train |
COc1ccc(C(N)=O)cc1C(=O)NCc1cccnc1 | train |
Cc1cc(=O)c(N)nn1-c1cccc(C(F)(F)F)c1 | train |
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | train |
O=C(CN1CCCC1=O)Nc1ccc(Cl)cc1 | train |
O=C(c1ccccc1)c1ccc2[nH]c(=O)sc2c1 | train |
Nc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 | train |
CC1(C)Oc2cc(C#N)sc2C(N2CCCC2=O)C1O | train |
O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 | train |
Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3 | train |
CCOC(=O)C1CN(Cc2ccccc2)C(=O)C1=O | train |
O=C(Nc1ccccc1)c1c(O)n(-c2ccccc2)c2ncccc12 | train |
O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12 | train |
COc1ccc(C2CNC(=O)NC2)cc1OC1CC2CCC1C2 | train |
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCC2)cc1 | train |
O=C1CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1 | train |
O=C(NC1CCCCNC1=O)c1cccc(C(F)(F)F)c1 | train |
Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21 | train |
Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O | train |
Cc1ccc2c(c1)c1nnc(-n3ccnc3)nc1n2C | train |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br | train |
O=c1c2ccccc2c(-c2cccnc2)nn1CCn1ccnc1 | train |
CCn1nc(-c2cccnc2)c2ccccc2c1=O | train |
N#Cc1ccc(C(C(O)Cc2ccc(F)cc2)n2cncn2)cc1 | train |
Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl | train |
Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12 | train |
CC(=O)Oc1ccccc1C(=O)Oc1c(C)occc1=O | train |
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 | train |
CCOc1cc(CNc2cn[nH]c(=O)c2Cl)ccc1OC | train |
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | train |
COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O | train |
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1 | train |
CC(=O)Nc1ccccc1-c1nc2ccccc2s1 | train |
Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1 | train |
Cn1c2ccccc2c2cc(C(=O)N3CCOCC3)sc21 | train |
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | train |
Nc1ccc(-c2cc(=O)c3c(N)cccc3o2)cc1 | train |
COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1OC | train |
O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1 | train |
c1ccc2c(c1)CCCC2Nc1ncnc2[nH]cnc12 | train |
CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 | train |
O=c1onc2n1-c1cc(Br)ccc1OC2 | train |
CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21 | train |
COc1cc(N)nc2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12 | train |
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | train |
CSc1cc(-c2ccc(Br)cc2)oc(=O)c1C#N | train |
COc1ccnc(N2CCN(C(=O)c3cccs3)CC2)n1 | train |
COCC(NC(C)=O)C(=O)NCc1ccccc1 | train |
Cc1c(O)c(C)c2sc(NCc3cccnc3)nc2c1C | train |
Cc1cc(O)c(C)c2sc(NCc3cccnc3)nc12 | train |
COc1cc(Br)c2c(c1OC)C(=O)CC2 | train |
COc1cc2ncc(-c3ccccc3)nc2cc1OC | train |
O=C1c2ccccc2C2(c3ccccc3)OCCN12 | train |
COc1ccc2[nH]cc(CCNC(=O)C3CC3)c2c1 | train |
COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1 | train |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccccc1 | train |
O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1 | train |
CC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 | train |
O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O | train |
COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O | train |
CCSc1nc(-c2ccc(OC)c(OC)c2)cc2nccn12 | train |
COc1ccccc1C(=O)Nc1ccnc2[nH]ncc12 | train |
COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2 | train |
Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1 | train |
O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1 | train |
c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 | train |
CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12 | train |
COC1=CC(=O)OC1C(O)c1ccccc1Cl | train |
COc1c(C)cnc(CSc2nnnn2C)c1C | train |
COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC | train |
O=c1[nH]c(=O)n(C2COC(CO)O2)cc1Br | train |
COc1ccc(Cc2cnc(N)nc2N)c(OC)c1 | train |
CC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1 | train |
Nc1nc2c(ncn2C2CC(O)C(CO)O2)c(=O)[nH]1 | train |
COc1nc2nc(-c3noc(C)n3)cn2c2c1CCCC2 | train |
COc1ccc2c(c1)C(=O)C(Cc1cccnc1)CO2 | train |
CC(c1ccncn1)C(O)(Cn1cncn1)c1ccc(F)cc1F | train |
COc1c(C(C)=O)c(O)c(SC)c2occc12 | train |
Cc1cc(C(=O)Nc2c(C)cccc2C)ccc1N | train |