smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
NCC(=O)NC1(C(=O)O)CCCC1 | CI | 0 |
CCOC(=O)C(CO)NC(=O)C1(NC(C)=O)CCCC1 | CI | 0 |
O=S(=O)(O)OC1CCCC1S(=O)(=O)O | CI | 0 |
CCOC(=O)C1(C)CCCC1N | CI | 0 |
C[Si](C)(C)OC1CCCC1N | CI | 0 |
CC(C)(C)OC(=O)NC1CCCC1O | CI | 0 |
C[Si](C)(C)OC1CCCC1NCC#N | CI | 0 |
C=C(CCCO)C1CCC(C)(O)C1C | CI | 0 |
OCC1CCCC1O | CI | 0 |
CN(CC#N)C1CCCC1(O)C=C[Si](C)(C)C | CI | 0 |
COC(=O)C1(NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(C)=O)CCCC1 | CI | 0 |
OC1CCCC1C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CC(C)SC(NC(=O)C1C(C)(C)CCC1(C)C)C(=O)O | CI | 0 |
CC1(C)CCC(C)(C)C1C(=O)NC(O)C(=O)O | CI | 0 |
CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCC1 | CI | 0 |
CC(C)SC(C)(NC(=O)C1C(C)(C)CCC1(C)C)C(=O)O | CI | 0 |
CCCC1C(CC)C(NC)C(C#N)(C#N)C1(C#N)C#N | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CC(C)C(O)C1 | CI | 0 |
CCOC(=O)C1(C(=O)OCC)CC(C)C(C)(O)C1 | CI | 0 |
C=C(C)C1(O)CCCC1NC(=O)OC(C)(C)C | CI | 0 |
CC(=O)OC=COC1CCCC1 | CI | 0 |
Cc1ccc2c(c1)C(=O)C1(C2)Cc2ccc(C)cc2C1=O | CI | 0 |
Cc1cccc2c1CC1(Cc3c(C)cccc3C1=O)C2=O | CI | 0 |
Cc1ccc2c(c1)CC1(Cc3cc(C)ccc3C1=O)C2=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C1(C2)Cc2c(C)cccc2C1=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C1(C2)Cc2cccc(C)c2C1=O | CI | 0 |
Cc1ccc2c(c1)CC1(Cc3c(C)cccc3C1=O)C2=O | CI | 0 |
Cc1ccc2c(c1)C(=O)C1(Cc3ccccc3C1=O)C2 | CI | 0 |
Cc1cccc2c1CC1(Cc3ccccc3C1=O)C2=O | CI | 0 |
Cc1ccc2c(c1)CC1(Cc3ccccc3C1=O)C2=O | CI | 0 |
Cc1cccc2c1C(=O)C1(Cc3ccccc3C1=O)C2 | CI | 0 |
Cc1ccc2c(c1)CC1(Cc3cccc(C)c3C1=O)C2=O | CI | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3c(ccc(C)c3C)C1=O)C2=O | CI | 0 |
Cc1ccc2c(c1C)CC1(Cc3c(C)ccc(C)c3C1=O)C2=O | CI | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3ccc(C)c(C)c3C1=O)C2=O | CI | 0 |
Cc1ccc2c(c1C)CC1(Cc3ccc(C)c(C)c3C1=O)C2=O | CI | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3cc(C)c(C)cc3C1=O)C2=O | CI | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3c(C)cc(C)cc3C1=O)C2=O | CI | 0 |
Cc1cc(C)c2c(c1)C(=O)C1(C2)Cc2c(ccc(C)c2C)C1=O | CI | 0 |
Cc1cc(C)c2c(c1)CC1(Cc3c(C)ccc(C)c3C1=O)C2=O | CI | 0 |
Cc1cc2c(cc1C)C(=O)C1(C2)Cc2c(ccc(C)c2C)C1=O | CI | 0 |
Cc1cc2c(cc1C)C(=O)C1(C2)Cc2c(C)ccc(C)c2C1=O | CI | 0 |
Nc1c(Cl)cccc1-c1c[nH]c(Cl)c1Cl | CI | 0 |
O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl | CI | 0 |
O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]c(Cl)c1Cl | CI | 0 |
Nc1c(Cl)cccc1-c1c[nH]cc1Cl | CI | 0 |
CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)cn1C | CI | 0 |
CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)c[nH]1 | CI | 0 |
CCOC(=O)c1c(Br)c(-c2ccc(OC)cc2)c(Br)n1C | CI | 0 |
CCOC(=O)c1c(Br)c(-c2ccc([N+](=O)[O-])cc2)c(Br)n1C | CI | 0 |
CCOC(=O)c1c(Br)c(-c2ccc(Br)cc2)c(Br)n1C | CI | 0 |
CCOC(=O)c1[nH]c(Br)c(-c2ccc(Br)cc2)c1Br | CI | 0 |
CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2)c1Br | CI | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)ccn1C | CI | 0 |
CCOC(=O)c1c(-c2ccc(Br)cc2)ccn1C | CI | 0 |
CCOC(=O)c1cc(-c2ccc(OC)cc2)c([N+](=O)[O-])n1C | CI | 0 |
CCOC(=O)c1cc(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])n1C | CI | 0 |
CCOC(=O)c1cc(-c2ccc(Cl)cc2)c([N+](=O)[O-])n1C | CI | 0 |
CCOC(=O)c1cc(-c2ccc(OC)cc2)c([N+](=O)[O-])[nH]1 | CI | 0 |
CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])[nH]1 | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)c(C)cn1C | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)c(OC)cn1C | CI | 0 |
CCOC(=O)Nc1[nH]cc(-c2ccccc2)c1C#N | CI | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccccc2)c(C)c1N=Nc1ccccc1F | CI | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(C)c1N=Nc1ccccc1F | CI | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccccc2Cl)c(C)c1N=Nc1ccccc1F | CI | 0 |
COc1cccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3F)c2C)c1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2F)c1C | CI | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccccc2Cl)c(C)c1N=Nc1ccccc1Cl | CI | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3Cl)c2C)cc1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2Cl)c1C | CI | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3C(=O)O)c2C)cc1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3C(=O)O)c2C)cc1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2C(=O)O)c1C | CI | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(C)c1N=Nc1ccccc1C(=O)O | CI | 0 |
Cc1cccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)c1 | CI | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)cc1 | CI | 0 |
Cc1ccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccccc3)c2C)cc1C | CI | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccc(C)c(C)c3)c2C)cc1 | CI | 0 |
Cc1ccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccc(Cl)cc3)c2C)cc1C | CI | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccccc3)c2C)c1 | CI | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3cccc(C)c3)c2C)cc1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3cccc(C)c3)c2C)cc1 | CI | 0 |
Cc1cccc(N=Nc2c(C)nn(C(=O)CC(=O)Nc3ccc(Cl)cc3)c2C)c1 | CI | 0 |
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1 | CI | 0 |
COc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1OC | CI | 0 |
O=C(NC(=Cc1cc(Cl)ccc1Cl)c1nc2ccc(Cl)cc2[nH]1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccccc1Cl)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccc(Cl)cc3[nH]2)cc1 | CI | 0 |
O=C(NC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2cc(Cl)ccc2[nH]1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 | CI | 0 |
COc1cc(C=C(NC(=O)c2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(OC)c1OC | CI | 0 |
O=C(NC(=Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
O=C(NC(=Cc1ccccc1O)c1nc2ccccc2[nH]1)c1ccccc1 | CI | 0 |
COc1ccccc1C=C(NC(=O)c1ccccc1)c1nc2ccc(Cl)cc2[nH]1 | CI | 0 |
CC(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
COc1ccccc1C=C(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
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