smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)c1nncc2[nH]cnc12 | CI | 0 |
CN(C)C=Nc1nncc2[nH]cnc12 | CI | 0 |
NNc1nncc2[nH]cnc12 | CI | 0 |
CSc1nncc2[nH]cnc12 | CI | 0 |
Cc1nc2c(O)nncc2[nH]1 | CI | 0 |
Cc1nc2c(S)nncc2[nH]1 | CI | 0 |
CSc1nncc2[nH]c(C)nc12 | CI | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1ccccc1 | CI | 0 |
COc1ccccc1N(CN1C(=O)CCC1C(=O)O)C(C)=O | CI | 0 |
COc1cccc(N(CN2C(=O)CCC2C(=O)O)C(C)=O)c1 | CI | 0 |
COc1ccc(N(CN2C(=O)CCC2C(=O)O)C(C)=O)cc1 | CI | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1ccc(C)cc1 | CI | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1cccc(O)c1 | CI | 0 |
CC(=O)N(CN1C(=O)CCC1C(=O)O)c1ccccc1Cl | CI | 0 |
COc1ccc(OC)c(N(CN2C(=O)CCC2C(=O)O)C(C)=O)c1 | CI | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1ccccc1 | CI | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1cc(OC)ccc1OC | CI | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1cccc(O)c1 | CI | 0 |
COC(=O)C1CCC(=O)N1CN(C(C)=O)c1ccccc1Cl | CI | 0 |
CCOCCOC(=O)C1CCC(=O)N1CN(C(C)=O)c1cc(OC)ccc1OC | CI | 0 |
CNC(=O)C1CCC(=O)N1CN(C(C)=O)c1ccccc1 | CI | 0 |
COc1ccc(N(CN2C(=O)CCC2OC)C(C)=O)cc1 | CI | 0 |
COc1cccc(N(CN2C(=O)CCC2OC)C(C)=O)c1 | CI | 0 |
COC1CCC(=O)N1CN(C(C)=O)c1ccc(C)cc1 | CI | 0 |
Cc1nc(C)c(N2CCNCC2)c(O)n1 | CI | 0 |
Cc1nc(C)c(N2CCN(C#N)CC2)c(O)n1 | CI | 0 |
Cc1nc(C)c(N2CCN(C(=O)O)CC2)c(O)n1 | CI | 0 |
CCOC(=O)N1CCN(c2c(C)nc(C)nc2O)CC1 | CI | 0 |
Cc1nc(C)c(N2CCN(CN)CC2)c(O)n1 | CI | 0 |
Cc1nc(C)c(N2CCN(S(N)(=O)=O)CC2)c(O)n1 | CI | 0 |
Cc1nc(C)c(N2CCN([N+](=O)[O-])CC2)c(O)n1 | CI | 0 |
CCOC(=O)CCC(NC(=O)N1CCN(c2c(C)nc(C)nc2O)CC1)C(=O)OCC | CI | 0 |
Cc1nc(C)c(N2CCN(C(=O)NC(CCC(=O)O)C(=O)O)CC2)c(O)n1 | CI | 0 |
Cc1nc(N)c(N2CCNCC2)c(O)n1 | CI | 0 |
Cc1nc(N)c(N2CCN(C#N)CC2)c(O)n1 | CI | 0 |
Cc1nc(N)c(N2CCN(C(=O)O)CC2)c(O)n1 | CI | 0 |
CCOC(=O)N1CCN(c2c(N)nc(C)nc2O)CC1 | CI | 0 |
Cc1nc(N)c(N2CCN(CN)CC2)c(O)n1 | CI | 0 |
Cc1nc(N)c(N2CCN(S(N)(=O)=O)CC2)c(O)n1 | CI | 0 |
Cc1nc(N)c(N2CCN([N+](=O)[O-])CC2)c(O)n1 | CI | 0 |
Cc1nc(N)nc(N)c1N1CCNCC1 | CI | 0 |
Cc1ccc(N=NC(=O)NNc2ccc(C)cc2Br)c(Br)c1 | CI | 0 |
O=C(N=Nc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCc1ccccc1N=NC(=O)NNc1ccccc1CC | CI | 0 |
Cc1cc([N+](=O)[O-])ccc1N=NC(=O)NNc1ccc([N+](=O)[O-])cc1C | CI | 0 |
Cc1ccc(N=NC(=O)NNc2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] | CI | 0 |
O=C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
Cc1c(Cl)cccc1N=NC(=O)NNc1cccc(Cl)c1C | CI | 0 |
O=C(N=Nc1ccccc1Cl)NNc1ccccc1Cl | CI | 0 |
Cc1cc(Cl)ccc1N=NC(=O)NNc1ccc(Cl)cc1C | CI | 0 |
O=C(N=Nc1ccc(Cl)cc1Cl)NNc1ccc(Cl)cc1Cl | CI | 0 |
O=C(N=Nc1ccccc1Br)NNc1ccccc1Br | CI | 0 |
O=C(N=Nc1cccc(Cl)c1)NNc1cccc(Cl)c1 | CI | 0 |
Cc1cccc(N=NC(=O)NNc2cccc(C)c2C)c1C | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1N=NC(=O)NNc1cc([N+](=O)[O-])ccc1C | CI | 0 |
O=C(N=Nc1cc(Cl)ccc1Cl)NNc1cc(Cl)ccc1Cl | CI | 0 |
Cc1ccc(Cl)cc1N=NC(=O)NNc1cc(Cl)ccc1C | CI | 0 |
O=C(N=Nc1ccc(Br)cc1)NNc1ccc(Br)cc1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1C)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COc1ccc(NC(=O)C(=O)Cc2nc3ccc(C(=O)c4ccccc4)cc3nc2O)c([N+](=O)[O-])c1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(C)=O)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(Br)cc1 | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccccc1[N+](=O)[O-] | CI | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
COC(=O)C(=NN)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | CI | 0 |
CCOC(=O)C(=Cc1ccc(C#N)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(OC)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccccc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(F)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(Cl)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C(=O)OC)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(F)c1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1cccc(OC)c1)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(Br)cc1)[Se]c1ccccc1 | CI | 0 |
Cc1ccccc1-n1c(C)nc2ccccc2c1=O | CI | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl | CI | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1Br | CI | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1 | CI | 0 |
COc1ccccc1-n1c(C)nc2ccccc2c1=O | CI | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1F | CI | 0 |
Cc1nc2ccccc2c(=O)n1-c1ccccc1I | CI | 0 |
COc1ccccc1-n1c(NN)nc2ccc(Br)cc2c1=O | CI | 0 |
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