smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC=CC(O)C#Cc1cnc(OC)nc1OC | CI | 0 |
CC=CC(=O)C#Cc1cnc(OC)nc1OC | CI | 0 |
Nc1cc(O)nc(N)n1 | CI | 0 |
Nc1cc(N)nc(S)n1 | CI | 0 |
CCN(CC)CCOC(=O)c1nc(O)nc(O)c1N | CI | 0 |
CCCCCCOC(=O)c1nc(O)nc(O)c1N | CI | 0 |
CC(=O)Nc1c(O)nc(O)nc1C(=O)O | CI | 0 |
Nc1c(S)nc(O)nc1C(=O)O | CI | 0 |
Nc1nc(O)c(C=O)c(NCCOCP(=O)(O)O)n1 | CI | 0 |
Nc1nc(N)c(NC(=O)CCCO)c(O)n1 | CI | 0 |
Nc1nc(O)c(N)c(NCCOCP(=O)(O)O)n1 | CI | 0 |
OCCCCCNc1cc(O)nc(O)n1 | CI | 0 |
[Cl-].[Pt].[S-]c1ncccn1 | CI | 0 |
Nc1cc(O)nc([S-])n1.[Cl-].[Pt] | CI | 0 |
[Pd+2].[S-]c1ncccn1 | CI | 0 |
Nc1cc(O)nc([S-])n1.[Pd+2] | CI | 0 |
Cc1cc(C)nc(NC(P(=O)(O)O)P(=O)(O)O)n1.[NaH] | CI | 0 |
Cc1cc(C)nc(NCCC(O)(P(=O)(O)O)P(=O)(O)O)n1.[NaH] | CI | 0 |
Nc1c2ccccc2nc2ccccc12 | CI | 0 |
CCN(CC)CC(O)CNc1c2ccc([N+](=O)[O-])cc2nc2cc(OC)c(OC)cc12 | CI | 0 |
OCCNCCNc1c2ccccc2nc2cc(Cl)ccc12 | CI | 0 |
Cc1cc2cc3cc(C)c(N)cc3nc2cc1N | CI | 0 |
CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | CI | 0 |
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2c(Cl)cc(Cl)cc12 | CI | 0 |
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1 | CI | 0 |
CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
Cl.Nc1ccc2cc3ccc(N)cc3nc2c1 | CI | 0 |
CCSc1ccc([N+](=O)[O-])c2c(SCC)c3ccccc3nc12 | CI | 0 |
CCN(CC)CCCC(C)Nc1c2cc(OC)cc(C)c2nc2c(C)c(Cl)ccc12.Cl | CI | 0 |
CCN(CC)CCSc1c2ccccc2nc2c(OC)ccc(OC)c12 | CI | 0 |
CCSc1c2ccccc2nc2c(OC)ccc(OC)c12 | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCN(C)CCCl)c2c1.Cl | CI | 0 |
CCN(CCCl)CCCNc1c2ccccc2nc2ccc(OC)cc12.Cl | CI | 0 |
N=C(N)NCCCC(Nc1c2ccccc2nc2ccccc12)C(=O)O | CI | 0 |
NC(=O)CCC(Nc1c2ccccc2nc2ccccc12)C(=O)O | CI | 0 |
O=C(O)C(CS)Nc1c2ccccc2nc2ccccc12 | CI | 0 |
CC(C)C(Nc1c2ccccc2nc2ccccc12)C(=O)O | CI | 0 |
O=C(O)CNc1c2ccccc2nc2ccccc12 | CI | 0 |
N=C(N)NCCCC(NCc1c2ccccc2nc2ccccc12)C(=O)O | CI | 0 |
CC(C)C(NCc1c2ccccc2nc2ccccc12)C(=O)O | CI | 0 |
O=C(O)C(CS)NCc1c2ccccc2nc2ccccc12 | CI | 0 |
O=C(O)CNCc1c2ccccc2nc2ccccc12 | CI | 0 |
CCN(CCCl)CCNc1c2ccccc2nc2ccc(OC)cc12.Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCN(C)CCCl)c2c1.Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCCN(C)CCCl)c2c1.Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCCCCN(CCCl)CCCl)c2c1.Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCN(CCCl)CCCl)c2c1.Cl | CI | 0 |
CCN(CCCl)CCCCNc1c2ccccc2nc2ccc(OC)cc12.Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCCCN(C)CCCl)c2c1.Cl | CI | 0 |
CCN(CCCl)CCCCCNc1c2ccccc2nc2ccc(OC)cc12.Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCCCN(CCCl)CCCl)c2c1.Cl | CI | 0 |
C[N+](C)([O-])CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl | CI | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)[O-])c3ccccc3nc12.Cl | CI | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12.Cl | CI | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12.Cl | CI | 0 |
COc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)O)c3ccccc3nc12.Cl.[Cl-] | CI | 0 |
Cc1cccc2c(NCCCN(C)C)c3c([N+](=O)[O-])ccc(C)c3nc12.Cl | CI | 0 |
Cc1cccc2c(NCCC[N+](C)(C)O)c3c([N+](=O)[O-])ccc(C)c3nc12.Cl.[Cl-] | CI | 0 |
CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl | CI | 0 |
C[N+](C)(O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl.[Cl-] | CI | 0 |
COc1cccc2c(NCCCN(C)C)c3c([N+](=O)[O-])ccc(OC)c3nc12.Cl | CI | 0 |
COc1cccc2c(NCCC[N+](C)(C)O)c3c([N+](=O)[O-])ccc(OC)c3nc12.Cl.[Cl-] | CI | 0 |
COc1cc(OC)c2nc3ccccc3c(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | CI | 0 |
COc1cc(OC)c2nc3ccccc3c(NCCC[N+](C)(C)O)c2c1[N+](=O)[O-].Cl.[Cl-] | CI | 0 |
NC(=O)CSc1c2cc(O)ccc2nc2ccc(O)cc12 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCO)c2c1 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCC(=O)O)c2c1 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCN(C)C)c2c1 | CI | 0 |
CCN(CC)CCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
COc1ccc2nc3ccccc3c(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | CI | 0 |
COc1ccc2nc3ccccc3c(NCCC[N+](C)(C)O)c2c1[N+](=O)[O-].Cl.[Cl-] | CI | 0 |
CN=CN(C)c1c2ccccc2nc2ccccc12 | CI | 0 |
O=C(NCC(Cl)=CCl)Nc1c2ccccc2nc2ccccc12 | CI | 0 |
CN(C)C=Nc1c2ccccc2nc2ccccc12 | CI | 0 |
CC(=Nc1c2ccccc2nc2ccccc12)N(C)C | CI | 0 |
CC(C)N(CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(C)C.CS(=O)(=O)O | CI | 0 |
CC(C)[N+]([O-])(CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(C)C.CS(=O)(=O)O | CI | 0 |
C[N+](C)(O)CCNC(=O)c1cccc2cc3ccccc3nc12.Cl.[Cl-] | CI | 0 |
CC(C)(CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)[N+](C)(C)[O-].Cl | CI | 0 |
CC(CN(C)C)Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
CC(C)NCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
CCCCCCNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
O=[N+]([O-])c1cccc2nc3ccccc3c(NCCNCCO)c12 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCN(CCO)CCO)c2c1 | CI | 0 |
CCCCCCNCCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCNCCO)c2c1 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCNCCN(C)C)c2c1 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCCO)c2c1 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NC(C)CN(C)C)c2c1 | CI | 0 |
COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCCCCC(=O)O)c2c1 | CI | 0 |
CNCCCNc1c2cc(OC)ccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCCCN(C)C)c2c1 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCO)c2c1 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCN(CCO)CCO)c2c1 | CI | 0 |
COc1ccc2nc3cc([N+](=O)[O-])ccc3c(NCCCN(C)C)c2c1 | CI | 0 |
COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
CN(C)CCNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.Cl | CI | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12.Cl | CI | 0 |
COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12.Cl | CI | 0 |
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