smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Clc1ccc(CNc2nc(Cl)c3nc[nH]c3n2)cc1Cl | 0 |
Oc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2[nH]cnc12 | 0 |
COc1cc(Nc2cc(Cl)cc(Cl)c2)nc(N)n1 | 0 |
CCCCNc1nc(O)c2nc[nH]c2n1 | 0 |
OCC1OC(n2cnc3c(Cl)nc(Nc4ccc(Cl)c(Cl)c4)nc32)CC1O | 0 |
Cc1ccc(OCC2OC(n3cnc4nc(Nc5ccc(Cl)c(Cl)c5)nc(Cl)c43)CC2Oc2ccc(C)cc2)cc1 | 0 |
CCCCc1ccc(Nc2nc(OC)c3ncn(C4CC(O)C(CO)O4)c3n2)cc1 | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Br)nc(Br)nc43)CC2Oc2ccc(C)cc2)cc1 | 0 |
Nc1nc(Cl)cc(Nc2cc(Cl)cc(Cl)c2)n1 | 0 |
OCC1OC(n2cnc3c(Cl)nc(Nc4ccccc4)nc32)CC1O | 0 |
Oc1nc(NCc2ccc(Cl)cc2)nc2[nH]cnc12 | 0 |
Oc1nc(NCc2cccnc2)nc2[nH]cnc12 | 0 |
Nc1nc(N)c(NC(=O)CCCO)c(O)n1 | 0 |
Oc1nc(NCc2ccncc2)nc2[nH]cnc12 | 0 |
Oc1nc(Nc2cc(Cl)cc(Cl)c2)nc2[nH]cnc12 | 0 |
Oc1nc(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12 | 0 |
OCc1cccc(Nc2nc(O)c3nc[nH]c3n2)c1 | 0 |
c1ccc2[nH]c(C3CCCCO3)nc2c1 | 0 |
c1ccc2c(c1)ncn2C1CCCCO1 | 0 |
Cl.Clc1cc2nc(C3CCCO3)[nH]c2cc1Cl | 0 |
Clc1cc2ncn(C3CCCO3)c2cc1Cl | 0 |
Cl.Clc1cc2nc(C3CCCCO3)[nH]c2cc1Cl | 0 |
Clc1cc2ncn(C3CCCCO3)c2cc1Cl | 0 |
ClC1(Cl)C2CCOC21n1cnc2ccccc21 | 0 |
Cc1cc2ncn(C3CCCO3)c2cc1C | 0 |
Cc1cc2ncn(C3CCCCO3)c2cc1C | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(C(=O)O)C(C)(C)O1 | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(C(N)=O)C(C)(C)O1 | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(C#N)C(C)(C)O1 | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(CO)C(C)(C)O1 | 0 |
CC12CCC(C(=O)n3c1nc1ccccc13)C(C)(C)O2 | 0 |
CC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCC(C(=O)O)C(C)(C)O1 | 0 |
CC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCC(CO)C(C)(C)O1 | 0 |
ClC(Cl)(Cl)C1CCOC1n1nnc2ccccc21 | 0 |
Clc1cc2nnn(C3CCCO3)c2cc1Cl | 0 |
Cc1cc2nnn(C3CCCO3)c2cc1C | 0 |
c1ccc2nn(C3CCCO3)nc2c1 | 0 |
ClC(Cl)(Cl)C1CCOC1n1nc2ccccc2n1 | 0 |
Cc1cc2nn(C3CCCO3)nc2cc1C | 0 |
Clc1c(Cl)c(Cl)c2c(nnn2C2CCCO2)c1Cl | 0 |
Clc1c(Cl)c(Cl)c2nn(C3CCCO3)nc2c1Cl | 0 |
c1ccc2c(c1)nnn2C1CCCCO1 | 0 |
Clc1cc2nnn(C3CCCCO3)c2cc1Cl | 0 |
Cc1cc2nnn(C3CCCCO3)c2cc1C | 0 |
c1ccc2nn(C3CCCCO3)nc2c1 | 0 |
Clc1cc2nn(C3CCCCO3)nc2cc1Cl | 0 |
Cc1cc2nn(C3CCCCO3)nc2cc1C | 0 |
Cn1nc2ccc([N+](=O)[O-])c[c-]2[n+]1=O | 0 |
COc1ccc(C2=C(Cl)c3cc(OC)c(OC)cc3C2=O)cc1OC | 0 |
O=C1NC(=O)c2ccccc2C1=Cc1ccc2c(c1)OCO2 | 0 |
COc1ccc(-c2cc3ccccc3oc2=O)cc1OC | 0 |
COc1ccc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1OC | 0 |
C=CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 | 0 |
COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1 | 0 |
O=C1Nc2cc([N+](=O)[O-])ccc2NC1=CC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
NNc1n[nH]c(=S)n1N | 0 |
O=C1Oc2ccccc2NC1=CC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3NC2=O)c(C)c1 | 0 |
O=C(NN=C(c1ccccc1)c1ccccc1)C(O)=CC(=O)c1ccc(Cl)cc1 | 0 |
O=C(Cc1ccccc1)NN=C1C(=O)Nc2ccccc21 | 0 |
Nc1ccccc1C(=O)NN=C1C(=O)Nc2ccccc21 | 0 |
COC(=O)C=C1C(=O)N(C(C)=O)c2ccccc21 | 0 |
CC(=O)N1C(=O)C(=CC(=O)c2ccc(Cl)cc2)c2ccccc21 | 0 |
CC(=O)N1C(=O)C(=CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccccc1)c1ccccc1 | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccccc1 | 0 |
O=C1Oc2ccccc2NC1=CC(=O)c1ccc(Cl)cc1 | 0 |
Cc1ccc(C(=O)C=C2Nc3ccc([N+](=O)[O-])cc3NC2=CC(=O)c2ccc(C)cc2)cc1 | 0 |
O=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccccc1 | 0 |
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
Cc1ccc(C(=O)C=C2Nc3ccccc3OC2=O)cc1 | 0 |
c1ccc(-c2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]n2)cc1 | 0 |
Clc1ccc(-c2cc(-c3cc(-c4ccc(Cl)cc4)[nH]n3)[nH]n2)cc1 | 0 |
c1ccc(-c2cc(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)nn2-c2ccccc2)cc1 | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(O)C4=O)OC(C)C(C)C3O | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(O)C4O)OC(C)C(C)C3O | 0 |
CCOc1cc2c(cc1O)C(=NN)CC1C2CCC2(C)C(O)CCC12 | 0 |
O=c1oc2cc(O)ccc2c(O)c1Cc1c(O)c2ccc(O)cc2oc1=O | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(C(c2c(O)c3ccc(O)cc3oc2=O)c2c(O)c3ccc(O)cc3oc2=O)cc1)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=c1oc2cc(O)ccc2c(O)c1C(c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O | 0 |
O=c1oc2ccccc2c(O)c1Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1 | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O | 0 |
CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CC(Br)C2=O | 0 |
CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2=O | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
COC(=O)C(Cc1ccccc1)NP(=O)(OC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(OC)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
COC(=O)C(Cc1ccccc1)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 0 |
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 0 |
COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1.N | 1 |
COC(=O)C(Cc1c[nH]c2ccccc12)NP(=O)(O)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1.N | 1 |
Cn1cc[n+]([Pt-2]2([n+]3ccn(C)c3)NCCN2)c1.[Cl-] | 0 |
Cn1cc[n+]([Pt-2]2([n+]3ccn(C)c3)[n+]3ccccc3-c3cccc[n+]32)c1.[O-][Cl+3]([O-])([O-])[O-] | 0 |
Cn1cc[n+]([Pt-2]23[n+]4ccccc4-c4cccc([n+]42)-c2cccc[n+]23)c1.[O-][Cl+3]([O-])([O-])[O-] | 0 |
Cn1cc[n+]([Pt-2]([n+]2ccn(C)c2)([n+]2ccn(C)c2)[n+]2ccn(C)c2)c1.[O-][Cl+3]([O-])([O-])[O-] | 0 |
[Cl-].c1c[n+]([Pt-2]2([n+]3ccsc3)NCCN2)cs1 | 0 |
N[Pt-2](N)([n+]1ccsc1)[n+]1ccsc1.O=[N+]([O-])[O-] | 0 |
CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2C1C(=O)O | 0 |
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