smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc(OC)c(Oc2cccc(OC)c2OC)c(OC)c1 | 0 |
Clc1ccc(C(n2cc(Br)cn2)n2cc(Br)cn2)cc1 | 0 |
O=C(O)c1ccc(O)c(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)c1 | 0 |
O=C(O)c1ccc(O)c(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c1 | 0 |
O=C(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1 | 0 |
CN1C(=O)N=C(Nc2nc(Cc3ccc4c(c3)OCO4)cn2C)C1=O | 0 |
CC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(Oc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)c(OC(C)=O)c2)c(OC(C)=O)c1 | 0 |
COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1 | 0 |
CCC1CC(C)=CCN1S(=O)(=O)c1ccc(C)cc1 | 0 |
CCC1C2C=CC(CC2)N1S(=O)(=O)c1ccc(C)cc1 | 0 |
CCC1C(C)C=CC(C)N1S(=O)(=O)c1ccc(C)cc1 | 0 |
N#Cc1c(CC(=O)O)cc(=O)n2c1[nH]c1ccccc12 | 0 |
COC(=O)Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N | 0 |
COC(=O)Cc1cc(=O)n2c3ccccc3n(C)c2c1C#N | 0 |
Cn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCCC3 | 0 |
N#Cc1c2c(c(Cl)n3c1nc1ccccc13)CCCC2 | 0 |
N#Cc1c2c(c(N=[N+]=[N-])n3c1nc1ccccc13)CCCC2 | 0 |
N#Cc1c2c(c(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)n3c1nc1ccccc13)CCCC2 | 0 |
Cn1c(=O)c2c3oc(=O)cc(O)c3c(=O)n3c2n(c1=O)-c1ccccc1-3 | 0 |
CCOc1c(Cc2ccccc2)c(=O)n2c3ccccc3n3c(=O)n(C)c(=O)c1c23 | 0 |
CN(C)C(=O)Oc1c(-c2ccccc2)c(=O)n2c3ccccc3n3c(=O)n(C)c(=O)c1c23 | 0 |
CC(C)(C)[Si](OCC1OC(=O)C2CN(Cc3ccccc3)CC12)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1 | 0 |
c1ccc2c3c([nH]c2c1)C1C2CCCCN2C(c2ccncc2)N1CC3 | 0 |
C=C1C2OC3CC(=O)C(O)C2(C(=O)N1OC)C3C=CC | 0 |
CC1=NN=N[NH+]1[Co-4](N)(N)(N)(N)N.[Cl-] | 0 |
CC1=N[NH+]([Co-4](N)(N)(N)(N)N)N=N1.[Cl-] | 0 |
N[Co-4](N)(N)(N)(N)[NH+]1N=NC(c2ccccc2)=N1.[Cl-] | 0 |
N#CC1=N[NH+]([Co-4](N)(N)(N)(N)N)N=N1.[Cl-] | 0 |
NC(=O)C1=N[NH+]([Co-4](N)(N)(N)(N)N)N=N1.[Cl-] | 0 |
N[Co-4](N)(N)(N)(N)[NH+]1N=NC(C(=O)[O-])=N1.[Cl-] | 0 |
N[Co-4](N)(N)(N)(N)[NH+]1N=NC(c2[nH]nn[nH+]2)=N1.[Cl-] | 0 |
C=CC1=CC(C)CC1(O)C(=O)OC | 0 |
COC(=O)C1(O)CC(C)C=C1C=O | 0 |
COc1cc(N=Nc2ccccc2)cc2c1[OH+][Fe-2]1([OH+]c3c(cc(N=Nc4ccccc4)cc3OC)C=NN1C(N)=S)N(C(N)=S)N=C2 | 0 |
C=C1C(=O)OC2CC1(C)OCC2C1CCC2C3CC=C4CC=CC(=O)C4(C)C3CCC12C | 0 |
O=C1[OH+][Co-4]23(NCCN2)([OH+]C1=O)[OH+]C(=O)C(=O)[OH+]3.[K+] | 0 |
[K+].[N-]=[N+]=[NH+][Co-4]1([NH+]=[N+]=[N-])([NH+]=[N+]=[N-])([NH+]=[N+]=[N-])NCCN1 | 0 |
O[Co-2]12[OH+]c3ccc[n+]1c3C=[N+]2c1ccccc1 | 0 |
O=S(=O)([O-])c1ccc([N+]2=Cc3ccccc3[OH+][Co-2]23[OH+]c2ccccc2C=[N+]3c2ccc(S(=O)(=O)[O-])cc2)cc1 | 0 |
C1=[N+](Cc2ccccc2)[Co-2]2([OH+]c3ccccc31)[OH+]c1ccccc1C=[N+]2Cc1ccccc1 | 0 |
N.N[Co-4]1(N)(N)(N)[OH+]S(=O)(=O)S(=O)(=O)[OH+]1 | 0 |
O=S(O)(=[OH+])c1ccc2c(c1)[OH+][Co-2]1([OH+]c3cc(S(=O)(O)=[OH+])ccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2 | 0 |
N.N[Co-4](N)([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])([OH+][N+](=O)[O-])[OH+][N+](=O)[O-] | 0 |
O=[N+]([O-])[Co-4]1([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])NCCN1.[K+] | 0 |
N[Co-4](N)(N)(N)(O)O.OS(O)(=[OH+])=[OH+] | 0 |
CC(O)C(C(=O)[O-])[N+]1=Cc2ccccc2[OH+][Co-2]12[OH+]c1ccccc1C=[N+]2C(C(=O)[O-])C(C)O | 0 |
O=C([O-])[OH+][Co-2]1([OH+]C(=O)[O-])NCCN1.[K+] | 0 |
O=C1[OH+][Co-4]23(NCCN2)([OH+]1)[OH+]C(=O)[OH+]3.[K+] | 0 |
CC(C)(CO)[N+]1=Cc2ccccc2[OH+][Co-2]12[OH+]c1ccccc1C=[N+]2C(C)(C)CO | 0 |
O=C(O)CC(c1ccccc1)c1ccccc1 | 0 |
CC(=O)OC1CCCCC1c1ccccc1 | 0 |
NC(=O)NN=C1CCCCC1c1ccccc1 | 0 |
O=C(c1ccccc1)C(O)(Cc1ccccc1)c1ccccc1 | 0 |
O=C(c1ccccc1)C(O)(c1ccccc1)C(c1ccccc1)c1ccccc1 | 0 |
O=C(C(=NNc1ccccc1)C(=O)c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
OC1(C2(O)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21 | 0 |
COc1ccc(C(CC(=O)O)c2ccccc2)cc1 | 0 |
O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 | 0 |
CC(CCc1ccccc1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(=NNC(=O)c1ccccc1)C(C)=NNC(=O)c1ccccc1 | 0 |
COC(=O)CC(c1ccc(OC)cc1)C(CC(=O)OC)c1ccc(OC)cc1 | 0 |
O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1 | 0 |
O=C1c2ccccc2C2CC1c1ccccc12 | 0 |
O=C(C(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1 | 0 |
CC1(O)c2ccccc2CCc2ccccc21 | 0 |
O=C(O)C(=C(c1ccccc1)c1ccc(Cl)cc1)c1ccccc1 | 0 |
CCC(O)(Cc1ccccc1)C(C(=O)O)c1ccccc1 | 0 |
CCOC(=O)CC(O)(c1ccccc1)c1ccccc1 | 0 |
O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O | 0 |
O=C(c1ccccc1)N(N=c1c(=O)c2cccc3cccc1c32)c1ccccc1 | 0 |
Oc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C(C=Cc1ccccc1)c1c2ccccc2cc2ccccc12 | 0 |
Cc1cccc(N2C(=O)C(=O)C(c3nc4ccccc4s3)C(=NNC(=S)NN)C2=O)c1C | 0 |
Cc1ccc2nc(NC(=O)C(=O)C(C#N)c3nc4ccccc4s3)sc2c1 | 0 |
CCOC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
NC(=S)NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NNC(=O)c2ccccc2O)C1=O | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccc(Cl)c(Cl)c3)nc21 | 0 |
C=CCNc1nc2c(s1)C(=O)c1ccccc1C2=O | 0 |
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)C1c1nc2ccccc2s1 | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1C(C)(C)C | 0 |
N#CCc1nc2c(s1)C(=O)c1ccccc1C2=O | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccc([N+](=O)[O-])cc3)nc21 | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccccc3Cl)nc21 | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3cccc(Cl)c3)nc21 | 0 |
O=C1c2ccccc2C(=O)c2sc(Nc3ccc(Cl)cc3)nc21 | 0 |
O=[N+]([O-])c1ccc(C2=Nc3ccccc3S(=O)C(c3ccccc3)C2)cc1 | 0 |
Fc1ccccc1C1CC(C(c2ccccc2)c2ccccc2)=Nc2ccccc2S1 | 0 |
O=S1c2ccccc2N=C(c2ccc3ccccc3c2)CC1c1ccccc1F | 0 |
CC(=O)Nc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3S2=O)cc1 | 0 |
O=[N+]([O-])c1ccc(C2CC(c3ccccc3Cl)=Nc3ccccc3S2=O)cc1 | 0 |
c1ccc2c(c1)N=C(c1ccc3ccccc3c1)CC(c1cccc3ccccc13)S2 | 0 |
Nc1ccc(C2=Nc3ccccc3SC(c3ccccc3O)C2)cc1 | 0 |
O=S1c2ccccc2N=C(c2ccc3ccccc3c2)CC1C1=CC=CCC1 | 0 |
O=S1c2ccccc2NC(c2ccc3ccccc3c2)CC1c1ccccc1 | 0 |
O=S1(=O)c2ccccc2NC(c2ccc3ccccc3c2)CC1c1ccccc1F | 0 |
Cc1cccc(NC(=O)Cc2nc3ccccc3s2)c1C | 0 |
O=C(Cc1nc2ccccc2s1)Nc1cccc(C(F)(F)F)c1 | 0 |
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