smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1 | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(O)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)ccc1O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1OC | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)cc(Br)c2O)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)ccc2O)cc1 | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1OC | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(Cl)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccccc1O)c1ccccc1O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1 | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1O | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1cccc([N+](=O)[O-])c1)c1ccccc1O | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccccc1Cl)c1ccccc1O | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1cccc(Cl)c1)c1ccccc1O | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1ccc(O)cc1)c1ccccc1O | CI | 0 |
O=C(NN1C(=O)C(Cl)C1c1cccc(O)c1)c1ccccc1O | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)ccc1O | CI | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc1OC | CI | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc(OC)c1OC | CI | 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CCCCN(CCCC)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CNc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CC(=O)Nc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
COc1cc(N(C)C)c(OC)cc1C=C1C=Cc2ccccc21 | CI | 0 |
COc1cc(OC)c(OC)cc1C=C1C=Cc2ccccc21 | CI | 0 |
COc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CCN(CC)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
COc1ccc(OC)c(C=C2C=Cc3ccccc32)c1 | CI | 0 |
Cc1cc(C=C2C=Cc3ccccc32)ccc1N(C)C | CI | 0 |
Nc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
COc1cc(C=C2C=Cc3ccccc32)cc(OC)c1OC | CI | 0 |
COc1ccccc1C=C1C=Cc2ccccc21 | CI | 0 |
CCCCNc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
COc1cc(C=C2C=Cc3ccccc32)ccc1N(C)C | CI | 0 |
C[N+](C)(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2 | CI | 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1Br | CI | 0 |
CC(=O)N(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
Brc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
Ic1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
N=C(N)Nc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CNc1ccc(C=C2C=Cc3ccccc32)cc1Br | CI | 0 |
CNc1c(Br)cc(C=C2C=Cc3ccccc32)cc1Br | CI | 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1F | CI | 0 |
CNc1ccc(C=C2C=Cc3ccccc32)cc1I | CI | 0 |
CNc1c(Cl)cc(C=C2C=Cc3ccccc32)cc1Cl | CI | 0 |
CC(C)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CSc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
Nc1c(Cl)cc(C=C2C=Cc3ccccc32)cc1Cl | CI | 0 |
Nc1c(Br)cc(C=C2C=Cc3ccccc32)cc1Br | CI | 0 |
CN(C)N=Nc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
O=Cc1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
CN(C)c1ccc(C=C2C=Cc3ccccc32)c(F)c1 | CI | 0 |
CS(=O)(=O)c1ccc(C=C2C=Cc3ccccc32)cc1 | CI | 0 |
COc1ccc(C=C2C=Cc3ccccc32)cc1OC | CI | 0 |
C#CCCOC(=O)CC1=C(C)C(=Cc2ccc(S(C)=O)cc2)c2ccc(F)cc21 | CI | 0 |
Clc1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl | CI | 0 |
BrCc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
BrCc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
BrCc1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
CC(=O)Nc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
Clc1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1 | CI | 0 |
OCC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1C | CI | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1cccc([PH](Cc2ccccc2)(c2cccc(C)c2)c2cccc(C)c2)c1 | CI | 0 |
Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1C)c1ccccc1C | CI | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccc([PH](Cc2ccc([N+](=O)[O-])cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | CI | 0 |
Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
CC(Br)(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(C)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
N#CC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(F)c1cc(Cl)ccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1 | CI | 0 |
O=S(=O)(F)c1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
O=S(=O)(F)c1cc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Cl | CI | 0 |
N#Cc1cccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
COc1cc(C)c(O)c(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c1 | CI | 0 |
CC(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl | CI | 0 |
Clc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)Nc1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(F)c1ccccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(F)c1ccc(Cl)cc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(F)c1cccc(Cl)c1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C1C=C(O)C(=O)c2ccccc21 | CI | 0 |
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O | CI | 0 |
O=C1C=CC(=O)c2c(O)ccc(O)c21 | CI | 0 |
N#CSC1=C(SC#N)C(=O)c2ccccc2C1=O | CI | 0 |
CCCNC1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
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