smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(C)c(NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)c1 | CI | 0 |
Cc1c(C(=O)Nc2ccc(Cl)cc2)nc(N)nc1-c1cccc(Cl)c1 | CI | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nc(S)n1 | CI | 0 |
Cc1ccccc1NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc(S)n1 | CI | 0 |
N#CNc1nc(C(=O)Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | CI | 0 |
O=C(CC(=O)Nc1ccccc1)Nc1ccccc1 | CI | 0 |
O=C(CC(=O)Nc1ccccc1O)Nc1ccccc1O | CI | 0 |
COc1cccc(NC(=O)CC(=O)Nc2cccc(OC)c2)c1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 | CI | 0 |
O=C(CC(=O)Nc1cccc(C(=O)O)c1)Nc1cccc(C(=O)O)c1 | CI | 0 |
O=C(CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)O)cc1 | CI | 0 |
CC(=O)Nc1ccc(NC(=O)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
Cc1ccc(NC(=O)C(=O)C2C(=N)NN(c3ccccc3)C2=O)cc1C | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccccc1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1ccc(C)c(NC(=O)C(=O)C2C(=N)NN(c3ccccc3)C2=O)c1 | CI | 0 |
CCc1ccccc1NC(=O)C(=O)C1C(=N)NN(c2ccccc2)C1=O | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C1C(=N)NN(c2ccccc2)C1=O | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)Nc1n[n+]([O-])c2cc(C)ccc2[n+]1[O-] | CI | 0 |
Nc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] | CI | 0 |
[O-][n+]1cn[n+]([O-])c2ccccc21 | CI | 0 |
Cc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] | CI | 0 |
CCN(CC(O)COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])C(C)=O | CI | 0 |
CCN(CC(COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-])OC(C)=O)C(C)=O | CI | 0 |
CCNCC(O)COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-].Cl | CI | 0 |
Nc1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-] | CI | 0 |
O=[N+]([O-])C=Cc1c[nH]c2c1ccc1ccccc12 | CI | 0 |
O=[N+]([O-])C=Cc1cc2ccc3ccccc3c2[nH]1 | CI | 0 |
CCOC(=O)c1[nH]c2c(cc(C=O)c3ccccc32)c1C | CI | 0 |
CCOC(=O)c1[nH]c2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F | CI | 0 |
CCOC(=O)c1c(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3ccccc3c2n1C | CI | 0 |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)n(C)c2c1ccc1ccccc12 | CI | 0 |
CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)n(C)c2c1ccc1cc(Cl)c(Cl)cc12 | CI | 0 |
COc1ccc2c(ccc3c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)n(C)c32)c1 | CI | 0 |
COc1nc(O)cc(NC2OC(CO)C(O)C(O)C2O)n1 | CI | 0 |
CSc1nc(O)cc(NC2OCC(O)C(O)C2O)n1 | CI | 0 |
CSc1nc(O)cc(NC2OC(CO)C(O)C(O)C2O)n1 | CI | 0 |
CC(=O)OCC1OC(Nc2nc(O)nc(O)c2N=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CSc1nc(O)c(N)c(NC2OCC(O)C(O)C2O)n1 | CI | 0 |
CSc1nc(O)c(N=C(C)C(C)=O)c(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1 | CI | 0 |
CC(=O)OCC1OC(Nc2cc(O)nc(O)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCOC(=O)C(=O)C=C(C)Nc1c(O)nc(SC)nc1NC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(C)C(O)(C(=O)OCC1CCN2CCC(O)C12)C(C)O | CI | 0 |
OCC1C(O)C(O)C2C(O)CCN12 | CI | 0 |
C=CCCCCC1CCC2CCC(CCCCC=C)N12 | CI | 0 |
C=CCCCCC1CCC2CCC(CCCC)N12 | CI | 0 |
CC=C(C)C(=O)OC1CCN2CCC(COC(=O)C(=CC)CO)C12 | CI | 0 |
COC(=O)C12CCCN1CCC2 | CM | 1 |
O=CC12CCCN1CCC2 | CI | 0 |
B.CS(=O)(=O)OC1CN2CC(O)C(O)C2C1CO | CI | 0 |
COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccc(Cl)cc1)C(=S)N2c1ccccc1C | CI | 0 |
Cc1ccccc1N1C(=S)N(c2ccc(Cl)cc2)C2=Nc3ccccc3NC1=C2N=Nc1cc(Cl)ccc1Cl | CI | 0 |
Cc1ccc(N2C(=S)N(c3ccccc3C)C3=C(N=Nc4ccc(Cl)cc4)C2=Nc2ccccc2N3)cc1 | CI | 0 |
Cc1ccc(N2C(=S)N(c3ccccc3C)C3=C(N=Nc4ccccc4)C2=Nc2ccccc2N3)cc1 | CI | 0 |
Cc1ccc(N=NC2=C3Nc4ccccc4N=C2N(c2ccc(C)cc2)C(=S)N3c2ccccc2C)cc1 | CI | 0 |
COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccccc1OC)C(=S)N2c1ccccc1C | CI | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3NC(=C2N=Nc2ccccc2)N1c1ccc(Cl)cc1 | CI | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3NC(=C2N=Nc2cc(Cl)ccc2Cl)N1c1ccc(Cl)cc1 | CI | 0 |
Cc1csc2nc(-c3ccccc3)cn12 | CI | 0 |
Cc1csc2nc(-c3ccccc3)c(C=NNC(=O)CN(C)C)n12 | CI | 0 |
COc1ccc(-c2cn3ccsc3n2)cc1 | CI | 0 |
CSc1ccc(-c2cn3ccsc3n2)c(O)c1 | CI | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2sccn12 | CI | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccccc2)nc2sccn12 | CI | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)c(Cl)c2Cl)nc2sccn12 | CI | 0 |
Cl.N=C(N)NN=Cc1c(-c2ccc(Cl)cc2)nc2sc(Cl)cn12 | CI | 0 |
CC1C[N+]2(CNC(=O)C3=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C3=O)C(=O)c3c(O)cccc3C5(C)O)CC(C)O[B-]2(c2ccccc2)O1 | CI | 0 |
CN(C)C1C(O)=C(C(=O)NC[N+]23CCO[B-]2(c2ccc(Cl)cc2)OCC3)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 | CI | 0 |
COc1ccccc1[B-]12OCC[N+]1(CNC(=O)C1=C(O)C(N(C)C)C3CC4C(=C(O)C3(O)C1=O)C(=O)c1c(O)cccc1C4(C)O)CCO2 | CI | 0 |
COc1cccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)c1 | CI | 0 |
COc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)cc1 | CI | 0 |
Cc1ccccc1[B-]12OCC[N+]1(CNC(=O)C1=C(O)C(N(C)C)C3CC4C(=C(O)C3(O)C1=O)C(=O)c1c(O)cccc1C4(C)O)CCO2 | CI | 0 |
Cc1cccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)c1 | CI | 0 |
Cc1ccc([B-]23OCC[N+]2(CNC(=O)C2=C(O)C(N(C)C)C4CC5C(=C(O)C4(O)C2=O)C(=O)c2c(O)cccc2C5(C)O)CCO3)cc1 | CI | 0 |
CC(C)CN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | CI | 0 |
COCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | CI | 0 |
COCCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | CI | 0 |
O=C1CN(CCO)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
O=C1CN(CCCO)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
O=C1CN(CCCl)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
O=C1CN(CCCCl)CC(=O)N2Cc3ccccc3CN12 | CI | 0 |
CCN(CC)CCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1 | CI | 0 |
Cc1nc2sccn2c1C(N)=O | CI | 0 |
COC(=O)Nc1cn2ccsc2n1 | CI | 0 |
NC(=O)COC(=O)c1c(Cl)nc2sccn12 | CI | 0 |
Cc1nc2sccn2c1C(=O)NN | CI | 0 |
Cc1nc2sccn2c1C(=O)NNC(N)=S | CI | 0 |
CNC(=S)NNC(=O)c1c(C)nc2sccn12 | CI | 0 |
C=CCNC(=S)NNC(=O)c1c(C)nc2sccn12 | CI | 0 |
Cl.N=C(N)NN=Cc1c(Cl)nc2sccn12 | CI | 0 |
Cc1cc(C=C2OC(=O)c3ccccc32)cc(C)c1O | CI | 0 |
O=C1OC(=C(Br)c2ccc([N+](=O)[O-])cc2)c2ccccc21 | CI | 0 |
Cc1cccc(C(Br)=C2OC(=O)c3ccccc32)c1 | CI | 0 |
O=C1OC(=C(Br)c2ccccc2)c2ccccc21 | CI | 0 |
Br.CN(C)c1ccc(C(Br)=C2OC(=O)c3ccccc32)cc1 | CI | 0 |
COc1ccc(C(Br)=C2OC(=O)c3ccccc32)cc1 | CI | 0 |
O=C1OC(=C(Br)c2ccc(Cl)c(Cl)c2)c2ccccc21 | CI | 0 |
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