smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Brc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
O=[N+]([O-])c1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
Cc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
FC(F)(F)c1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
COc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
N#Cc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
CN(C)c1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
Clc1cccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1Cl | CI | 0 |
Clc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c(Cl)c1 | CI | 0 |
Clc1ccc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1Cl | CI | 0 |
Clc1cc(Cl)cc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Clc1cccc(Cl)c1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=[N+]([O-])c1cc(C2ON=C(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)ccc1Cl | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2 | CI | 0 |
COc1cccc(OC)c1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccccc3F)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(Cl)cc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | CI | 0 |
COc1ccccc1C1ON=C(c2ccc([N+](=O)[O-])cc2)N1C12CC3CC(CC(C3)C1)C2 | CI | 0 |
N#Cc1cccc(C2ON=C(c3ccc([N+](=O)[O-])cc3)N2C23CC4CC(CC(C4)C2)C3)c1 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccccc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccccc1O)SC(=N)N2 | CI | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccc(O)cc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1cccc([N+](=O)[O-])c1)SC(=N)N2 | CI | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)ccc1O | CI | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1OC | CI | 0 |
Cc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc(OC)c1OC | CI | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccccc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccccc1O)SC(=N)N2 | CI | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc1 | CI | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc(O)cc1)SC(=N)N2 | CI | 0 |
COc1cccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)c1 | CI | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)ccc1O | CI | 0 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccc(O)cc1O)SC(=N)N2 | CI | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc1OC | CI | 0 |
Cc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc1 | CI | 0 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2O)cc(OC)c1OC | CI | 0 |
COc1ccc(NC(=O)CC2SC(Nc3ccccc3C)=NC2=O)c([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(C)c(NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 | CI | 0 |
CCOc1ccc(NC(=O)CC2SC(Nc3ccc(Cl)cc3)=NC2=O)cc1 | CI | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3C)S2)c1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)CC1SC(Nc2ccccc2Cl)=NC1=O | CI | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1 | CI | 0 |
Cc1ccc(NC(=O)CC2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1 | CI | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S1 | CI | 0 |
O=C(CC1SC(Nc2ccccc2Cl)=NC1=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)c1 | CI | 0 |
CCOc1ccccc1NC(=O)CC1SC(Nc2ccc([N+](=O)[O-])cc2)=NC1=O | CI | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1 | CI | 0 |
CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3Cl)S2)cc1 | CI | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 | CI | 0 |
Cc1ccc(C)c(NC(=O)CC2SC(Nc3ccccc3Cl)=NC2=O)c1 | CI | 0 |
CCOc1ccc(NC(=O)CC2SC(Nc3ccc(C)cc3)=NC2=O)cc1 | CI | 0 |
CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3[N+](=O)[O-])S2)cc1 | CI | 0 |
CCOc1ccc(NC(=O)CC2SC(Nc3ccc(C)cc3C)=NC2=O)cc1 | CI | 0 |
COc1ccc(NC(=O)CC2SC(Nc3ccc(Cl)cc3C)=NC2=O)c([N+](=O)[O-])c1 | CI | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3Cl)S2)c1 | CI | 0 |
Cc1cccc(NC2=NC(=O)C(CC(=O)Nc3ccc(C)cc3C)S2)c1 | CI | 0 |
Cc1ccc(NC(=O)CC2SC(Nc3ccc(Cl)cc3)=NC2=O)cc1C | CI | 0 |
O=C(CC1SC(Nc2ccccc2Cl)=NC1=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1cc(C=O)c(C)c2c1[nH]c1ccccc12 | CI | 0 |
CCn1c2ccc(C(=O)CCCN(C)C)cc2c2cc(C(=O)CCCN(C)C)ccc21.O=C(O)C=CC(=O)O | CI | 0 |
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 | CI | 0 |
COC(=O)c1c(C(=O)OC)c(C(=O)OC)c2c([nH]c3ccccc32)c1C(=O)OC | CI | 0 |
O=C(O)C(CO)NC(=O)n1c2ccccc2c2ccccc21 | CI | 0 |
CC(NC(=O)n1c2ccccc2c2ccccc21)C(=O)O | CI | 0 |
COC(=O)c1cc(CC(C)C)c2c(c1)[nH]c1ccccc12 | CI | 0 |
COc1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | CI | 0 |
COc1cc(NC(C)=O)c2[nH]c3c(C)cc(NC(C)=O)c(C)c3c2c1 | CI | 0 |
COc1cc(N)c2[nH]c3c(C)ccc(C)c3c2c1 | CI | 0 |
CCCC(O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | CI | 0 |
O=[N+]([O-])c1cc2c(cc1O)[nH]c1cccc([N+](=O)[O-])c12 | CI | 0 |
CCCCCC(=O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | CI | 0 |
CCC(=NO)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | CI | 0 |
CC(=NN)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | CI | 0 |
Cc1cc(N)c(C)c2c1[nH]c1ccc(O)cc12 | CI | 0 |
CCOC(=O)Oc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1 | CI | 0 |
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(Cl)cc12 | CI | 0 |
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(O)cc12 | CI | 0 |
O=Cn1c2ccccc2c2ccccc21 | CI | 0 |
CN(C)C=Nn1c2ccccc2c2ccccc21 | CI | 0 |
CN(C)C=Nc1ccc2[nH]c3ccccc3c2c1 | CI | 0 |
CC(=O)Oc1c(OC(C)C)c(C)c(O[Si](C(C)C)(C(C)C)C(C)C)c2[nH]c3ccccc3c12 | CI | 0 |
COC1=C(N)C(=O)c2ncccc2C1=O | CI | 0 |
COC1=C(N=[N+]=[N-])C(=O)c2ncccc2C1=O | CI | 0 |
NC1=C(Br)C(=O)c2ncccc2C1=O | CI | 0 |
COC1=C(Br)C(=O)c2nc(C)ccc2C1=O | CI | 0 |
COC1=C(N)C(=O)c2nc(C)ccc2C1=O | CI | 0 |
COC1=CC(=O)c2nc(C)ccc2C1=O | CI | 0 |
COC1=CC(=O)c2nc(COC(C)=O)ccc2C1=O | CI | 0 |
COC1=CC(=O)c2nccc(C)c2C1=O | CI | 0 |
COC1=C(C)C(=O)c2ncccc2C1=O | CI | 0 |
COC1=C(C)C(=O)c2nc(Cl)ccc2C1=O | CI | 0 |
COC1=C(C)C(=O)c2nc(C)ccc2C1=O | CI | 0 |
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