smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccccc1O)SC(=N)N2 | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1 | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccc(O)cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1cccc([N+](=O)[O-])c1)SC(=N)N2 | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)ccc1O | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1OC | 0 |
Cc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1 | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc(OC)c1OC | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(C=Cc1ccccc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccco1)SC(=N)N2 | 1 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1)SC(=N)N2 | 1 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1O)SC(=N)N2 | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1 | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1cccc([N+](=O)[O-])c1)SC(=N)N2 | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1OC | 1 |
Cc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1 | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccccc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccccc1O)SC(=N)N2 | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc1 | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc(O)cc1)SC(=N)N2 | 0 |
COc1cccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)c1 | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)ccc1O | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc(O)cc1O)SC(=N)N2 | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc1OC | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccco1)SC(=N)N2 | 0 |
Cc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc1 | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc(OC)c1OC | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc3ccccc3c1O)SC(=N)N2 | 0 |
CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(OC)(C5C6OCc5ccccc5)C(C(OC(C)=O)C23)C14 | 0 |
CCN1CC2(C)CCC(OCc3ccccc3)C34C5CC6CCC(O)(C(CC23)C14)C5C6OCc1ccccc1 | 0 |
O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1ccnc2ccccc12 | 0 |
O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1cccc2cccnc12 | 0 |
CN(N=Cc1cccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1cccs1 | 0 |
CN(N=Cc1cccs1)c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
CN1CCN(Cc2ccccc2)CC1CC#N | 0 |
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N | 0 |
COCOC1C=CCCCCC(=O)C(C)C#CC1 | 0 |
O=[N+]([O-])c1ccc2c(c1)C(=NN=C1c3ccccc3Cc3ccccc31)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 | 0 |
O=[N+]([O-])c1ccc2c(c1)C(=NN=C1c3cc([N+](=O)[O-])ccc3-c3c1cc([N+](=O)[O-])cc3[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2 | 0 |
CC(=O)c1sc(Nc2ccc(Cl)c(Cl)c2)nc1C | 0 |
Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)C=Cc1ccc2c(c1)OCO2 | 0 |
O=P(O)(CN1CCN(CP(=O)(O)c2ccccc2)CCN(CP(=O)(O)c2ccccc2)CC1)c1ccccc1 | 0 |
CCOC(=O)c1cn(CC)c2ccc3ccsc3c2c1=O | 0 |
CCOC(=O)c1cn(CC)c2ccc3c(c2c1=O)S(=O)(=O)C=C3 | 0 |
CCCCn1cc(C(=O)O)c(=O)c2c3sccc3ccc21 | 0 |
CCOC(=O)c1c[nH]c2cc3c(cc2c1=O)CCS3 | 0 |
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)S(=O)(=O)CC3 | 0 |
O=c1nc2n(cc1C=CBr)C1CC(O)C(CO2)O1 | 0 |
COc1ccc2c3c1OC1C(OC)(OC)CC4(C=C2)CN(C)CCC314 | 0 |
COc1ccc(-c2nc(Nc3ccccc3)sc2Cc2sc(Nc3ccccc3)nc2-c2ccc(OC)cc2)cc1 | 0 |
CCn1c2ccccc2c2ccc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc21 | 0 |
Oc1ccc(Br)cc1C=Nc1c(NC2CCCCC2)oc2ccc(Br)cc12 | 0 |
CCOC(OCC)N1C(=O)C2(C(OCC)OCC)CC3C(OC(=O)N3N)c3cccc1c32 | 0 |
O=c1c2nn[nH]c2nc2n1CC(c1ccccc1)S2 | 0 |
CC1CSc2nc3[nH]c(=S)[nH]c3c(=O)n2C1 | 0 |
CCOC(=O)N(c1ccccc1)c1cc(=O)n2ccccc2n1 | 0 |
O=C1SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc21 | 0 |
c1ccc(N=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)cc1 | 0 |
Cc1ccc(N=C2SC(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccccc32)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21 | 0 |
c1ccc(C2(c3ccccc3)SC(=C3SC(c4ccccc4)(c4ccccc4)c4ccccc43)c3ccccc32)cc1 | 0 |
COc1ccc([C+]2SC(c3ccccc3)(c3ccccc3)c3ccccc32)cc1.[O-][Cl+3]([O-])([O-])O | 0 |
O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1 | 0 |
O=c1c2ccccc2sc2ccccc12 | 0 |
O=C1c2ccccc2S(=O)(=O)c2ccccc21 | 1 |
O=C(O)c1ccccc1Sc1ccccc1[N+](=O)[O-] | 0 |
CCC(C)C1N[Ir-3]([PH](C)(C)C)([PH](C)(C)C)([PH](C)(C)C)[OH+]C1=O.[Cl-] | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(c2c[nH]c3ccccc23)C(=O)[OH+]1.[Cl-] | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2ccccc2)C(=O)[OH+]1.[Cl-] | 1 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2ccc(O)cc2)C(=O)[OH+]1.[Cl-] | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)[OH+]C(=O)C2CCCN21.[Cl-] | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(CO)C(=O)[OH+]1.[Cl-] | 0 |
CC(=O)Oc1ccc2c(c1)[nH]c1c3ccc(OC(C)=O)cc3oc(=O)c21 | 0 |
COc1ccc2c(c1)[nH]c1c3ccc(OC)cc3oc(=O)c21 | 0 |
CCn1c(=O)c2c3ccc(OC(C)=O)cc3[nH]c2c2ccc(OC(C)=O)cc21 | 0 |
CCn1c(=O)c2c3ccc(O)cc3[nH]c2c2ccc(O)cc21 | 0 |
CCn1c(=O)c2c3ccc(OC)cc3[nH]c2c2ccc(OC)cc21 | 0 |
O=c1c2c3ccccc3[nH]c2c2cccc3c2n1CCC3 | 0 |
COc1ccc2c(c1)nc(O)c1c3ccccc3[nH]c21 | 0 |
CC(=O)Oc1ccc2c(c1)oc1c3ccc(OC(C)=O)cc3n(C)c(=O)c21 | 0 |
CCn1c(=O)c2c3ccc(O)cc3oc2c2ccc(O)cc21 | 0 |
CCn1c(=O)c2c3cc(OC(C)=O)ccc3oc2c2ccc(OC(C)=O)cc21 | 0 |
CCn1c(=O)c2c3cc(O)ccc3oc2c2ccc(O)cc21 | 0 |
Oc1nc2ccccc2c2oc3ccccc3c12 | 0 |
Cc1ccc2c(n1)NC(=O)C(Cc1ccccc1)(N=[N+]=[N-])C2=O | 0 |
Cn1c(=O)c(-c2ccccc2)c(N=[N+]=[N-])c2ccccc21 | 0 |
COc1ccc2c(N=[N+]=[N-])c(-c3ccccc3)c(=O)oc2c1 | 0 |
[N-]=[N+]=Nc1c([N+](=O)[O-])c(=O)n2c3c(cccc13)CCC2 | 0 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)c2cccc3c4ccccc4n(c23)C1=O | 0 |
CCCCC1(N=[N+]=[N-])C(=O)c2cccc3c2N(CCC3)C1=O | 0 |
CCCCCCCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | 1 |
CC(=O)N1C(OCc2ccccc2)CCN1c1ccccc1 | 0 |
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