SMILES string | Y int64 |
|---|---|
COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1OC | 0 |
CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21 | 1 |
COc1ccc(-c2nn3cnnc3s2)cc1OC | 1 |
CS(=O)(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1 | 0 |
Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1Cc1cccc2ccccc12 | 0 |
COCCn1c(C)cc2c(c1=O)C(c1ccccc1F)C(C#N)=C(N)O2 | 0 |
O=c1c2ccccc2nnn1CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 | 1 |
Cn1ccnc1SCC(=O)Nc1sccc1C#N | 1 |
COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 | 1 |
O=c1nc(-c2ccccc2)n(-c2ccccc2)c2ncccc12 | 0 |
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1 | 0 |
COCc1c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)oc2ccccc12 | 1 |
O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1 | 1 |
Cc1ccc(-n2ccnc2SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c(C)c1 | 0 |
CC12CS(=O)(=O)CC1SC(=S)N2c1ccccn1 | 0 |
COc1ccc(OC)c(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1 | 0 |
Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1 | 0 |
O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1 | 1 |
O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)NCc1ccco1 | 1 |
Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1 | 0 |
c1ccc(-n2ncc3c2ncn2cnnc32)cc1 | 1 |
COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1 | 1 |
C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C | 0 |
Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1 | 1 |
COc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1 | 1 |
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C | 1 |
CC(C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O | 1 |
Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1C | 1 |
Cc1cccc(C(=O)c2ccccc2C(=O)O)c1O | 0 |
CCCCc1n[nH]c2c1/C(=N/O)CC(c1ccccc1)C2 | 1 |
CC1CN=C(Nc2cccc3ccccc23)S1 | 1 |
COc1ccccc1CNCc1cccs1.Cl | 1 |
COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1OC | 1 |
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 | 0 |
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1 | 0 |
Cn1c(=O)c(C(=O)CN2CCOCC2)c(N)n(Cc2ccccc2)c1=O | 0 |
C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1 | 0 |
Cc1cc(=O)[nH]c2ccccc12 | 1 |
O=C(/C=N/O)Nc1ccccc1 | 1 |
O=c1c2ccccc2nnn1CSc1ccc2c(c1)OCCO2 | 1 |
CCCC(=O)Nc1nc(C(=O)OCC)cs1 | 1 |
Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C | 1 |
Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1-c1ccccc1 | 1 |
CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1 | 0 |
Cc1cc(C)n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nnc2n1 | 0 |
O=C(CSc1ccccc1C(=O)O)NCc1ccco1 | 0 |
O=S1(=O)CCN2C=Nc3sc4c(c3C2=N1)CCCC4 | 1 |
Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3 | 1 |
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C2c3ccccc3-c3ccccc32)CC1 | 1 |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C | 0 |
COc1ccc(C2=NCC(CSc3nccc(=O)[nH]3)S2)cc1 | 1 |
CC1CN(C(=O)c2cc3c(s2)CCC3)CC(C)O1 | 1 |
O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | 1 |
Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F | 1 |
Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1 | 1 |
Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12 | 1 |
CCCc1nnc(SCC(=O)O)n1/N=C/c1ccc2c(c1)OCO2 | 1 |
O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 | 0 |
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C | 1 |
O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)O)c1 | 0 |
CCc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1 | 1 |
Cn1c(N)c(C(=O)CSc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O | 1 |
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccco1 | 1 |
O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2 | 1 |
O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 | 0 |
Brc1[nH]nc2ccccc12 | 1 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c1C | 0 |
O=C(Cn1nnc(-c2ccccc2)n1)OCc1ccccc1 | 1 |
CCn1c(N)nc2ccccc21 | 1 |
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1 | 0 |
Cc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1 | 1 |
CCc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1 | 1 |
CCCn1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc2ccccc21 | 1 |
c1ccc2[nH]c(NC3=NCCC3)nc2c1 | 1 |
CCOc1ccc(C(=O)O)cc1OC | 0 |
Cl.OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1 | 1 |
N#CCSc1nc2scc(-c3cccs3)c2c(=O)n1CCc1ccccc1 | 1 |
O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1 | 0 |
Cc1cc(C)n2nc(SCN3C(=O)c4ccccc4C3=O)nc2n1 | 0 |
Nc1ncnc2c1cnn2-c1ccccc1 | 1 |
O=C1OCCC1Sc1nc2cc(Cl)ccc2o1 | 1 |
O=C(CN1CCc2ccccc21)NC(=O)NCc1ccco1 | 1 |
COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C(C)=O | 1 |
COc1ccc2c(Cl)c(-c3nnco3)sc2c1 | 1 |
Cc1cnc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cn1 | 1 |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccncc2)ccc1Cl | 1 |
COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)cc1 | 1 |
COc1ccc(C(=O)N2CCC3(CC2)CN(c2ccc(-c4ccccc4)cc2)C3)cc1 | 0 |
COc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1 | 1 |
c1ccc2c(Nc3ccncc3)nc(-c3ccoc3)nc2c1 | 1 |
O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccccc1)CC2 | 0 |
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCNCC3)nc21 | 1 |
COc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1 | 1 |
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 | 0 |
Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cncnc21 | 1 |
c1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1 | 1 |
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1 | 1 |
Cc1ccccc1-c1cc(N(C)C)ncn1 | 1 |
COCCNc1ncnc2ccc(-c3cccc(OC)c3)cc12 | 1 |
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccoc4)n3)c2c1 | 1 |
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