smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 | 0 |
COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)C(=O)c2ccccc21 | 0 |
O=C1C(=Cc2cccc(F)c2)C(=O)c2ccccc21 | 0 |
O=C1C(=Cc2cccc(Br)c2)C(=O)c2ccccc21 | 0 |
N#Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 | 0 |
COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 | 0 |
COc1ccccc1C=C1C(=O)OC(C)(C)OC1=O | 0 |
COc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1 | 0 |
CC1(C)OC(=O)C(=Cc2ccc(Cl)cc2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2ccc(Br)cc2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2cccc(F)c2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2cccc(Cl)c2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2cccc(Br)c2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2ccccc2Br)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2ccc(C#N)cc2)C(=O)O1 | 0 |
CC1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1 | 0 |
CC(C)=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)CC1C | 1 |
CC(C)=CCN1Cc2cccc([N+](=O)[O-])c2NCC1C | 0 |
COC(=O)C1=C2Nc3ccccc3C23CCN2C(=O)CC(C1)C23 | 0 |
CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1 | 0 |
CC(C)N1CC2CN(Cc3ccccc3)CC(C1)C2=O | 0 |
O=C1C2CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2 | 0 |
O=C1C2CSCC1CN(Cc1ccccc1)C2 | 0 |
COc1c(Cc2ccccc2O)c(O)c(Cc2cc(Cc3ccccc3O)ccc2O)c(O)c1C(=O)CCc1ccccc1 | 0 |
O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1 | 0 |
CCOC(=O)CC1COc2ccc3c(c21)OCO3 | 0 |
COc1cc(O)c2c(c1)OC1OCCC21 | 0 |
COc1c(I)c(OC)c2c(c1I)OC1OCCC21 | 1 |
O=C(Nc1ccccc1)OCc1nc2c([nH]1)C(=O)C=CC2=O | 0 |
OC1C(=Cc2ccccc2)CNCC1=Cc1ccccc1 | 0 |
Cl.O=C1C(=Cc2ccccc2)CN(C(=O)CCN2CCCC2)CC1=Cc1ccccc1 | 0 |
Cl.O=C1C(=Cc2ccccc2)CN(C(=O)CCN2CCOCC2)CC1=Cc1ccccc1 | 0 |
C[N+]1(C)CC(=Cc2ccc(O)cc2)C(=O)C(=Cc2ccc(O)cc2)C1.[IH2+] | 0 |
C[N+]1(C)CC(=Cc2ccncc2)C(=O)C(=Cc2ccncc2)C1.[I-] | 0 |
C[N+]1(C)CC(=CC=Cc2ccccc2)C(=O)C(=CC=Cc2ccccc2)C1.[IH2+] | 0 |
CN(C)c1ccc(C=CC(=O)C=Cc2ccc(N(C)C)cc2)cc1 | 0 |
ON=C1C(=Cc2ccc3c(c2)OCCO3)CCCC1C(NO)c1ccc2c(c1)OCCO2 | 0 |
O=C1C(=Cc2ccc3c(c2)OCCO3)CCCC1=Cc1ccc2c(c1)OCCO2 | 0 |
CN(C)c1ccc(C=CC(=O)C(C)(C)C)cc1 | 0 |
COc1ccc(C=CC(=O)C(C)(C)C)cc1 | 0 |
CC(C)(C)C(=O)C=Cc1ccc(-c2ccccc2)cc1 | 0 |
COc1ccccc1C=CC(=O)C(C)(C)C | 0 |
COc1cccc(C=CC(=O)C(C)(C)C)c1 | 0 |
CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1 | 0 |
CC(C)(C)C(=O)C=Cc1ccc(Br)cc1 | 0 |
CC(C)(C)C(=O)C=Cc1cccc(F)c1 | 0 |
CC(C)(C)C(=O)C=Cc1ccccc1F | 0 |
CC(C)(C)C(=O)C=Cc1ccccc1Cl | 0 |
CC(C)(C)C(=O)C=Cc1cccc(C#N)c1 | 0 |
CC(C)(C)C(=O)C=Cc1cccc([N+](=O)[O-])c1 | 0 |
CC(C)(C)C(=O)C=Cc1ccc(C#N)cc1 | 0 |
CC(C)(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)C=Cc1ccc(N(C)C)cc1 | 0 |
CCOC(=O)C=Cc1ccc(OC)cc1 | 0 |
CCOC(=O)C=Cc1ccc(F)cc1 | 0 |
CCOC(=O)C=Cc1ccccc1OC | 0 |
CCOC(=O)C=Cc1cccc(OC)c1 | 0 |
CCOC(=O)C=Cc1ccc(Br)cc1 | 0 |
CCOC(=O)C=Cc1cccc(F)c1 | 0 |
CCOC(=O)C=Cc1cccc(Cl)c1 | 0 |
CCOC(=O)C=Cc1ccccc1Cl | 0 |
CCOC(=O)C=Cc1cccc(C#N)c1 | 0 |
CCOC(=O)C=Cc1ccccc1Br | 0 |
CCOC(=O)C=Cc1ccc(C#N)cc1 | 0 |
CCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CN(C)c1ccc(C=C2CCc3ccccc3C2=O)cc1 | 0 |
CN(C)c1ccc(C=C2Cc3ccccc3C2=O)cc1 | 0 |
COc1ccc(C=C2CCc3ccccc3C2=O)cc1 | 0 |
COc1ccc(C=C2Cc3ccccc3C2=O)cc1 | 0 |
O=C1C(=Cc2ccc(F)cc2)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccc(F)cc2)Cc2ccccc21 | 0 |
COc1ccccc1C=C1CCc2ccccc2C1=O | 0 |
COc1ccccc1C=C1Cc2ccccc2C1=O | 0 |
COc1cccc(C=C2CCc3ccccc3C2=O)c1 | 0 |
COc1cccc(C=C2Cc3ccccc3C2=O)c1 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Cc2ccccc21 | 0 |
O=C1C(=Cc2cccc(F)c2)CCc2ccccc21 | 0 |
O=C1C(=Cc2cccc(F)c2)Cc2ccccc21 | 0 |
O=C1C(=Cc2cccc(Cl)c2)CCc2ccccc21 | 0 |
O=C1C(=Cc2cccc(Cl)c2)Cc2ccccc21 | 0 |
O=C1C(=Cc2ccccc2F)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccccc2F)Cc2ccccc21 | 0 |
O=C1C(=Cc2ccccc2Cl)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccccc2Cl)Cc2ccccc21 | 0 |
N#Cc1cccc(C=C2CCc3ccccc3C2=O)c1 | 0 |
N#Cc1cccc(C=C2Cc3ccccc3C2=O)c1 | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)CCc2ccccc21 | 0 |
N#Cc1ccc(C=C2CCc3ccccc3C2=O)cc1 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CCc2ccccc21 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Cc2ccccc21 | 0 |
CC(C)CCCC(C)C1CCC2C3CC(OC4OC(CO)C(O)C(O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C.[NaH] | 0 |
CC12CCC(O)CC1=CCC1C2CCC2(C)C(COS(=O)(=O)O)CCC12.[NaH] | 0 |
CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CCC2CO.[NaH] | 0 |
COC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O | 0 |
CCOC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)n(C)c1=O | 0 |
N=C(N)C1=C(O)NC(=O)N(C2CCCCC2)C1 | 0 |
O=C1c2ccccc2C(=O)c2c1ccc1c2N=C(c2ccc(Br)cc2)CC(c2cccc3ccccc23)N1 | 0 |
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