smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1nc2ccc(Br)cc2c(=O)n1-c1ccc(N)cc1 | CI | 0 |
Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1N | CI | 0 |
NCCSc1nc2ccccc2c(=O)n1-c1ccccc1 | CI | 0 |
CC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O | CI | 0 |
CC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O | CI | 0 |
CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O | CI | 0 |
CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O | CI | 0 |
CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 | CI | 0 |
CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1 | CI | 0 |
CCOc1ccc(NC(=O)C(=Cc2ccc(C)cc2)C(C)=O)cc1 | CI | 0 |
CCOc1ccc(NC(=O)C(=Cc2ccccc2)C(C)=O)cc1 | CI | 0 |
COc1ccc(NC(=O)C(=Cc2ccccc2)C(C)=O)cc1 | CI | 0 |
Cc1ccc(NC(=O)C(C#N)=Cc2ccccc2)c(C)c1 | CI | 0 |
CC(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1 | CI | 0 |
COc1ccc(C=C(C(C)=O)C(=O)Nc2ccccc2)cc1 | CI | 0 |
COc1ccccc1NC(=O)C(=Cc1ccccc1)C(C)=O | CI | 0 |
CC(=O)C(=Cc1ccccc1O)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=CC(=O)Nc1ccccc1 | CI | 0 |
Cc1cccc(NC(=O)C=Cc2ccc(N(CCC#N)CCC#N)cc2C)c1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=CC(=O)Nc1ccccc1Cl | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=CC(=O)Nc1cccc(Cl)c1 | CI | 0 |
NNC(=O)CC(=O)N(C(=O)C=Cc1ccccc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(NC(=O)C(C#N)=Cc2ccc(O)c(O)c2)cc1O | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(=O)Nc1ccc(C(=O)O)cc1 | CI | 0 |
O=C(C=Cc1ccccc1)Nc1ccccc1SCCCCl | CI | 0 |
Cc1c(C)[n+]([O-])c2cc(C=[N+]([O-])CCO)ccc2[n+]1[O-] | CI | 0 |
Cc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
[O-][n+]1c(O)c(S)[n+]([O-])c2ccccc21 | CI | 0 |
Cc1c(C(=O)NCCO)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(C)=NNC(N)=S)c(C)[n+]2[O-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C)[n+]2[O-] | CI | 0 |
Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
O=C(NCCO)c1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
COCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
CCOCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
CC(C)(C)NCc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
CCN(CC)Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
O=C(NCCO)c1c(CN(CCO)CCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
Cc1c(C(=O)N(CCO)CCO)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(C)=NNC(=O)CC#N)c[n+]2[O-] | CI | 0 |
Cc1c(C(=O)CC(=NNC(=O)CC#N)C(N)=O)[n+]([O-])c2ccccc2[n+]1[O-] | CI | 0 |
CN(C)CCCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] | CI | 0 |
O=C1NC(O)c2ccccc2O1 | CI | 0 |
O=C1NC(O)c2cc(CO)ccc2O1 | CI | 0 |
CC(=O)OCc1ccc2c(c1)C(O)NC(=O)O2 | CI | 0 |
O=C1NC(O)c2cc(Cl)ccc2O1 | CI | 0 |
O=C1NC(O)c2cc(Cl)cc(Cl)c2O1 | CI | 0 |
O=C1NC(O)c2cc(O)ccc2O1 | CI | 0 |
COc1ccc2c(c1)C(O)NC(=O)O2 | CI | 0 |
O=Cc1ccc2c(c1)C(O)NC(=O)O2 | CI | 0 |
CC(C)OC1NC(=O)Oc2ccccc21 | CI | 0 |
O=C1NC(O)c2cccc(Cl)c2O1 | CI | 0 |
COc1cccc2c1OC(=O)NC2O | CI | 0 |
COCc1ccc2c(c1)C(O)NC(=O)O2 | CI | 0 |
O=C1NC(O)c2cccc([N+](=O)[O-])c2O1 | CI | 0 |
CCOC1NC(=O)Oc2ccccc21 | CI | 0 |
COC1NC(=O)Oc2c(F)cccc21 | CI | 0 |
COC(=O)c1ccc2c(c1)C(O)NC(=O)O2 | CI | 0 |
O=C1NC(O)c2c(F)cccc2O1 | CI | 0 |
Clc1ccc(CN2COc3c(ccc4cccnc34)C2)cc1Cl | CI | 0 |
Cc1cc2c(c3ncccc13)OCN(Cc1ccc(Cl)cc1)C2 | CI | 0 |
Cc1cc2c(c3ncccc13)OCN(Cc1ccc(Cl)c(Cl)c1)C2 | CI | 0 |
COc1ccc(CN2COc3c(cc(C)c4cccnc34)C2)cc1 | CI | 0 |
Clc1ccccc1CN1COc2c(cc(Cl)c3cccnc23)C1 | CI | 0 |
Clc1ccc(CN2COc3c(ccc4cccnc34)C2)cc1 | CI | 0 |
COc1ccc(CN2COc3c(ccc4cccnc34)C2)cc1 | CI | 0 |
Clc1ccc(CN2COc3c(ccc4cccnc34)C2)c(Cl)c1 | CI | 0 |
Fc1ccc(CN2COc3c(ccc4cccnc34)C2)cc1 | CI | 0 |
Clc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)cc1Cl | CI | 0 |
Clc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)cc1 | CI | 0 |
Clc1ccccc1CN1COc2c(ccc3cccnc23)C1 | CI | 0 |
Clc1cc2c(c3ncccc13)OCN(Cc1ccccc1)C2 | CI | 0 |
COc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)cc1 | CI | 0 |
Fc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)cc1 | CI | 0 |
Fc1ccccc1CN1COc2c(cc(Cl)c3cccnc23)C1 | CI | 0 |
Clc1ccc(CN2COc3c(cc(Cl)c4cccnc34)C2)c(Cl)c1 | CI | 0 |
CC1(Cl)C2c3ccccc3C(c3ccccc32)C1(C)Cl | CI | 0 |
CC1(Br)C2c3ccccc3C(c3ccccc32)C1(C)C(Cl)(Cl)Cl | CI | 0 |
CC(=O)OC1(C)C2c3ccccc3C(c3ccccc32)C1(C)C | CI | 0 |
NNC(=O)C1CC2c3ccccc3C1c1ccccc12 | CI | 0 |
NNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O | CI | 0 |
COC(=O)C1CC2c3ccccc3C1c1ccccc12 | CI | 0 |
NNC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NN | CI | 0 |
CCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCC | CI | 0 |
c1ccc2c(c1)C1CCC2c2ccccc21 | CI | 0 |
NC12CCC(N)(c3ccccc31)c1ccccc12 | CI | 0 |
CC12CCC(C)(c3cc(O)c(O)cc31)c1cc(O)c(O)cc12 | CI | 0 |
CC(=O)Oc1cc2c(cc1OC(C)=O)C1(C)CCC2(C)c2cc(OC(C)=O)c(OC(C)=O)cc21 | CI | 0 |
O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O | CI | 0 |
CCCCCCCCCCCCCCCCCCSCC12c3ccccc3C(c3ccccc31)C(COS(=O)(=O)O)C2COS(=O)(=O)O.[NaH] | CI | 0 |
CCCCCCCCCCCCSCC12c3ccccc3C(c3ccccc31)C(C(=O)O)C2C(=O)O | CI | 0 |
CSC(=S)CC(O)C1CC2c3ccccc3C1c1ccccc12 | CI | 0 |
CS(=O)(=O)NC12CCC(c3ccccc31)c1ccccc12 | CI | 0 |
CC1(c2cccc3ccccc23)OC(=O)c2ccccc21 | CI | 0 |
O=C1OC(c2cccc3ccccc23)c2ccccc21 | CM | 1 |
O=C1OC(c2cccc3c(F)cccc23)c2ccccc21 | CI | 0 |
COc1ccc(C2OC(=O)c3ccccc32)c2ccccc12 | CI | 0 |
COc1ccc(C2(C)OC(=O)c3ccccc32)c2ccccc12 | CI | 0 |
Cc1cccc2c1C(=O)OC2(C)c1cccc2ccccc12 | CI | 0 |
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