SMILES string | Y int64 |
|---|---|
O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 | 1 |
O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCCc2ccccc21 | 1 |
CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2O)cc1 | 1 |
Cc1n[nH]c(=O)nc1NCc1ccccc1Cl | 0 |
COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1 | 1 |
COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1 | 1 |
CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 | 0 |
CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3)c2n1 | 1 |
CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccncc2)c1 | 1 |
CC1CCN(C(=O)CSc2nc3cccnc3n2C)CC1 | 1 |
CCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1 | 0 |
O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1 | 1 |
COc1ccc(CNC(=O)CN(CC2CCCO2)C(=O)CNS(=O)(=O)c2ccccc2)cc1 | 0 |
COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O | 0 |
Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O | 0 |
Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)C)n2)n1 | 1 |
COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1 | 0 |
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)C1c1ccncc1 | 0 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 | 1 |
CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 | 0 |
O=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1 | 1 |
C=CCn1c(NCc2ccccc2)nc2ccccc21 | 1 |
CC(NC(=O)OCc1ccccc1)C(=O)NCC1CCCO1 | 1 |
c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1 | 1 |
COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1OC | 0 |
COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC | 1 |
Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1 | 1 |
CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2 | 1 |
COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 | 0 |
O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1 | 1 |
CC(C)OC(=O)NCCOC(=O)Nc1cccc(Cl)c1 | 1 |
Oc1ccccc1C1Nc2cccc3cccc(c23)N1 | 1 |
O=c1cc[nH]c2cccc(Cc3ccccc3)c12 | 1 |
Cc1ccccc1OCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)O1 | 0 |
Cc1ccc(-c2[nH]n3c(=O)c4c(nc3c2C)CCCC4)cc1 | 1 |
Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1 | 1 |
CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1 | 0 |
C=CCn1c(=O)c(C(=O)NCCN(CC)CC)c(O)c2ccccc21.Cl | 1 |
Cc1ccc(C(=O)CNc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 | 0 |
I.OCCNC1=NCCN1 | 0 |
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C(=O)OCC)C1c1ccco1 | 0 |
Cc1cc(C)n(S(=O)(=O)Cc2ccccc2)n1 | 0 |
COC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1 | 1 |
CCOCCN1CCC(OC(C)=O)C(C)C1.Cl | 0 |
CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1 | 1 |
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1 | 1 |
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O | 0 |
O=c1c(Cc2ccccc2)c(O)nc2n1CCS2 | 0 |
CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F | 0 |
O=c1[nH]c(=S)[nH]nc1Cc1ccccc1 | 0 |
COc1ccc(C2CC(=O)C(C=NCCN3CCOCC3)=C(O)C2)cc1 | 0 |
Cc1nc(/N=C(\N)Nc2ccccc2)nc2ccccc12 | 1 |
CCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1 | 0 |
CC1=CC=CN2CC(O)CN=C12.Cl | 0 |
O=C1CC(c2ccc3c(c2)OCO3)CN1 | 1 |
CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1 | 1 |
Fc1cc2nc(-c3ccncc3)[nH]c2cc1F | 1 |
Cc1c(C=NCCOCc2ccccc2)cnn1C | 1 |
COc1cccc(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)c1 | 0 |
C=CCn1c(O)c(C=NCCN(C)C)c(=O)[nH]c1=O | 0 |
Cc1cc(C)c(-n2c(O)c(C=NCCN3CCOCC3)c(=O)[nH]c2=O)c(C)c1 | 0 |
O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1 | 0 |
CCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O | 0 |
CCOC(=O)C1C(=O)NC(C)C1c1ccccc1 | 1 |
Cc1cc(Oc2ccc(-c3ccccc3)cc2)nc(N2CCOCC2)n1 | 1 |
CCN(CC)S(=O)(=O)c1cccc2c(N(C)C)cccc12 | 1 |
CC1CCCCN1c1nc(-c2ccncc2)nc2ccccc12 | 1 |
Cc1ccc(C(=O)c2cn[nH]c2-c2cc(Cl)ccc2O)cc1 | 1 |
CSc1nc(Oc2ccc(=O)[nH]n2)nc(N(C)C)n1 | 0 |
COc1cccc(NC(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)c1 | 0 |
Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1 | 1 |
COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1 | 0 |
O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 | 0 |
COc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c(OC)c1 | 0 |
Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 | 1 |
Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1 | 0 |
Cc1nc2sc(C#N)c(N)c2c2c1CCCC2 | 1 |
CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N | 1 |
CCCCc1c(O)nc(SCCN(C)C)n(-c2ccccc2)c1=O | 0 |
Cc1ccc(S(=O)(=O)NCCSc2nnnn2C)cc1 | 0 |
COc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1 | 0 |
CNc1oc(-c2ccc(Cl)cc2)nc1C#N | 1 |
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1 | 1 |
CNc1oc(-c2cccs2)nc1C#N | 1 |
CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1 | 0 |
O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 | 0 |
CCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1 | 0 |
c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1 | 0 |
CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3 | 1 |
N#Cc1nc(-c2cccs2)oc1NCc1ccccc1 | 1 |
CCc1c(C(=O)O)[nH]c2ccc(Br)cc12 | 1 |
S=c1nc(-c2ccccc2)[nH]n1-c1ccccc1 | 1 |
CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccncc2)c1C | 0 |
Cn1c(=O)n(CCC(=O)O)c2ccccc21 | 0 |
CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 | 0 |
CN(C)CC(O)COc1cccc(OCC(O)CN(C)C)c1.Cl | 0 |
CN(C)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CN(C)C)cc2)cc1.Cl | 0 |
Oc1ccccc1CNn1cnnc1 | 0 |
C/C(=N\O)c1ccc2[nH]ccc2c1 | 1 |
O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1 | 1 |
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