smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN(C)c1ccc(C=C2CCc3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc(C=C2CCc3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(F)cc2)CCc2ccccc21 | CI | 0 |
COc1ccccc1C=C1CCc2ccccc2C1=O | CI | 0 |
COc1cccc(C=C2CCc3ccccc3C2=O)c1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CCc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(F)c2)CCc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(Cl)c2)CCc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2F)CCc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2Cl)CCc2ccccc21 | CI | 0 |
N#Cc1cccc(C=C2CCc3ccccc3C2=O)c1 | CI | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)CCc2ccccc21 | CI | 0 |
N#Cc1ccc(C=C2CCc3ccccc3C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CCc2ccccc21 | CI | 0 |
COc1ccc(OC)c(C=C2CCc3ccccc3C2=O)c1 | CI | 0 |
CN(C)c1ccc(C=C2CCc3ccccc3C2=O)cc1Br | CI | 0 |
COc1ccc(C=C2CCc3ccccc3C2=O)cc1OC | CI | 0 |
COc1cc(C=C2CCc3ccccc3C2=O)cc(OC)c1OC | CI | 0 |
COC(=O)c1ccc(C=C2CCc3ccccc3C2=O)cc1 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(Cl)cc1)CC2 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(O)cc1)CC2 | CI | 0 |
COc1ccc(C=C2CCc3cc(OC)c(OC)cc3C2=O)cc1 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)CC2 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N(C)C)cc1)CC2 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C(=Cc1ccccc1)CC2 | CI | 0 |
O=C1C(=Cc2ccccc2)CCc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)CCc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2)CCc2ccc([N+](=O)[O-])cc21 | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)CCc2ccc([N+](=O)[O-])cc21 | CI | 0 |
CCN(CC)c1ccc(C=C2CCc3ccc([N+](=O)[O-])cc3C2=O)cc1 | CI | 0 |
COc1cc(C=C2CCc3ccccc3C2=O)ccc1O | CI | 0 |
O=C1C(=Cc2cccc(Br)c2)CCc2ccccc21 | CI | 0 |
O=C(O)C1CC1 | CI | 0 |
CCCCOCCOC(=O)C1C(C=C(C)C)C1(C)C | CI | 0 |
CCOP(=O)(OCC)C(=O)C1CC1 | CI | 0 |
CCOC(=O)C1(C#N)C(C#N)(C#N)C1(CC)CC | CI | 0 |
CC1(C)C(C(=O)O)C1C(=O)O | CI | 0 |
CCC1(C)C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
CCCC1C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
CCCC(C)(COC(N)=O)COC(=O)NC1CC1 | CI | 0 |
C=CCCCCCCCCC(=O)NCC1CC1 | CI | 0 |
N=C(CSS(=O)(=O)O)NC1CC1 | CI | 0 |
CN(C)C(=O)NC1(N(C)C)CC1 | CI | 0 |
O=C(O)C1(C(=O)O)CC1 | CI | 0 |
CC(C)N(C(=O)C1(C)CC1)C(C)C | CI | 0 |
C[N+](C)(C)CC(CC(=O)[O-])C1CC1 | CI | 0 |
[N-]=[N+]=CC(=O)C1(C(=O)C=[N+]=[N-])CC1 | CI | 0 |
CC(=NOCCC(=O)O)C1CC1 | CI | 0 |
COC(=O)CCN(CCC(=O)OC)C1CC1 | CI | 0 |
CCOC(=O)C1(C#N)CC1 | CI | 0 |
CCOP(=O)(CC(=O)C1CC1)OCC | CI | 0 |
O=C(O)C1(C(=O)O)CC1(C(=O)O)C(=O)O | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CC1(C(=O)OCC)C(=O)OCC | CI | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1 | CI | 0 |
COC(=O)C1(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1C | CI | 0 |
COC(=O)C1(NC(=O)C(N)CC(=O)O)CC1(C)C | CI | 0 |
COC(=O)C1(NC(=O)C(N)CC(=O)O)C(C)C1C | CI | 0 |
CNC1(C(=O)O)CC1 | CI | 0 |
CN(C)C1(C(=O)O)CC1.Cl | CI | 0 |
C[N+](C)(C)C1(C(=O)[O-])CC1 | CI | 0 |
CCOC(=O)C1(N)CC1.Cl | CI | 0 |
CON(C)C(=O)C1CC1(C)CO | CI | 0 |
CCOC(=O)C1(C#N)C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
N#CC1(C#N)C(C#N)(C#N)C1(C#N)C(N)=O | CI | 0 |
COC(=O)C1C(C(=O)OC)C1(Br)CBr | CI | 0 |
O=C(O)C1C(C(=O)O)C1(Br)CBr | CI | 0 |
C=C(CN(C)C)C(=O)c1ccc(Oc2ccccc2)cc1.Cl | CI | 0 |
Cc1ccc(Oc2ccc(C)cc2[N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(Oc2ccccc2N)cc1.Cl | CI | 0 |
Cc1ccc(Oc2ccccc2N)cc1.Cl | CI | 0 |
Cc1ccc(Oc2ccc(C)cc2N)cc1.Cl | CI | 0 |
CC(=NNC(N)=S)c1ccc(Oc2ccccc2)cc1 | CI | 0 |
Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | CI | 0 |
Oc1cc(O)c(Oc2cccc(O)c2O)c(O)c1 | CI | 0 |
COc1cc(OC)c(Oc2cccc(OC)c2OC)c(OC)c1 | CI | 0 |
O=[N+]([O-])c1ccccc1Oc1ccccc1 | CI | 0 |
[N-]=[N+]=Nc1ccccc1Oc1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(Oc2ccccc2)cc1)C(=O)OCC | CI | 0 |
N#CC(C#N)=Cc1ccc(Oc2ccccc2)cc1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccc(Oc2ccccc2)cc1 | CI | 0 |
CC(C)(C)C(=O)C=Cc1cccc(Oc2ccccc2)c1 | CI | 0 |
N#CC(C#N)=Cc1cccc(Oc2ccccc2)c1 | CI | 0 |
COc1cc(Oc2c(O)c(C)c(OC)c(C(C)=O)c2O)c(C(C)=O)c(O)c1C | CI | 0 |
N#COc1ccc(Oc2ccccc2)cc1 | CI | 0 |
N#COc1ccc(Oc2ccc(OC#N)cc2)cc1 | CI | 0 |
N#Cc1ccc(Oc2ccccc2)cc1C#N | CI | 0 |
CC(C)(C)c1cc(Oc2ccc(C#N)c(C#N)c2)cc(C(C)(C)C)c1 | CI | 0 |
CC(C)(C)c1ccc(Oc2ccc(C#N)c(C#N)c2)c(C(C)(C)C)c1 | CI | 0 |
N#Cc1ccc(Oc2cccc(N)c2)cc1C#N | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(Oc2ccccc2)cc1 | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cccc(Oc2ccccc2)c1 | CI | 0 |
NCC(O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 | CI | 0 |
OCC(O)c1cc(I)c(Oc2ccc(O)cc2)c(I)c1 | CI | 0 |
Cc1ccc(Oc2cc(C)ccc2P(=O)(O)O)cc1 | CI | 0 |
O=P(O)(O)c1ccccc1Oc1ccccc1 | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.Cl | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Oc2ccc(C)cc2)cc1.Cl | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Oc2ccccc2)cc1.Cl | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Oc2ccc(F)cc2)cc1.Cl | CI | 0 |
CCOP(=O)(OCC)c1ccc[nH]1 | CI | 0 |
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