smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Nc1ccc(Nc2cc(O)nc(O)n2)cc1 | CI | 0 |
Cc1ccc(Nc2cc(O)nc(S)n2)cc1.[NaH] | CI | 0 |
[N-]=[N+]=NCc1cccc(Nc2cc(O)nc(O)n2)c1 | CM | 1 |
COc1cc(Nc2cc(Cl)cc(Cl)c2)nc(N)n1 | CI | 0 |
Nc1nc(Cl)cc(Nc2cc(Cl)cc(Cl)c2)n1 | CI | 0 |
Cl.Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1 | CI | 0 |
Cc1ccc(Nc2nc(O)nc(O)c2C)cc1Cl | CI | 0 |
N#CSCc1cccc(Nc2cc(O)nc(O)n2)c1 | CI | 0 |
Cc1ccc(Nc2cc(O)nc(O)n2)cc1CS | CI | 0 |
Oc1cccc(Nc2cc(O)nc(O)n2)c1 | CI | 0 |
Cc1ccc(Nc2nc(O)nc(O)c2N=O)cc1 | CI | 0 |
CSc1ccc(Nc2cc(O)nc(O)n2)cc1 | CI | 0 |
Nc1ccc(Nc2cc(O)nc(O)n2)cc1Cl | CI | 0 |
Nc1nc(O)cc(Nc2cc(F)c(Cl)c(F)c2)n1 | CI | 0 |
COc1ccccc1Nc1nc(N)nc(N)c1N=O | CI | 0 |
COc1cccc(Nc2nc(N)nc(N)c2N=O)c1 | CI | 0 |
CCOc1ccc(Nc2nc(N)nc(N)c2N=O)cc1 | CI | 0 |
COc1ccccc1Nc1nc(N)nc(N)c1N | CI | 0 |
COc1cccc(Nc2nc(N)nc(N)c2N)c1 | CI | 0 |
CCOc1ccc(Nc2nc(N)nc(N)c2N)cc1 | CI | 0 |
Nc1ccc(-c2ccc(N)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O | CI | 0 |
C=CCc1cc(-c2cc(CC=C)c(O)c(CN(CC)CC)c2)cc(CN(CC)CC)c1O | CI | 0 |
N=C(N)Nc1ccc(-c2ccc(NC(=N)N)cc2)cc1.O=S(=O)(O)O | CI | 0 |
Cc1cc(-c2cc(C)c(N)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c1N | CI | 0 |
Oc1cc(O)cc(-c2c(O)cc(O)cc2O)c1 | CI | 0 |
Oc1ccc(-c2ccc(O)cc2O)c(O)c1 | CI | 0 |
COc1cc(-c2cc(OC)c(O)c(OC)c2)cc(OC)c1O | CI | 0 |
Fc1c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c(F)c1S | CI | 0 |
COc1ccc(-c2ccccc2)cc1S | CI | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(-c2ccccc2)cc1 | CI | 0 |
CC(=O)N(O)c1ccccc1-c1ccccc1 | CI | 0 |
C=C=CC(C)(O)c1ccc(-c2ccccc2)cc1 | CI | 0 |
COc1cc(-c2ccc(NC(=O)SCCC(=O)O)cc2OC)ccc1NC(=O)SCCC(=O)O | CI | 0 |
CC(=O)Nc1ccccc1-c1ccccc1NC(C)=O | CI | 0 |
O=C(CCl)Nc1ccccc1-c1ccccc1NC(=O)CCl | CI | 0 |
O=C(CBr)Nc1ccccc1-c1ccccc1NC(=O)CBr | CI | 0 |
CNCc1cc(OC)ccc1-c1ccc(OC)c(OC)c1OC.Cl | CI | 0 |
COc1ccc(-c2ccc(CC(=O)O)cc2)cc1OC | CI | 0 |
CC(C)(C)C(=O)C=Cc1ccc(-c2ccccc2)cc1 | CI | 0 |
Cc1cc(OCC(O)CO)ccc1-c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
CC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(C)=O | CI | 0 |
CCOC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(C)=O | CI | 0 |
CCOC(=O)C(C#N)=Cc1ccc(-c2ccccc2)cc1 | CI | 0 |
O=C(O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)O | CI | 0 |
CCOP(=O)(OCC)OC(C#N)c1ccc(-c2ccccc2)cc1 | CI | 0 |
COc1cc(CO)c(-c2c(CO)cc(OC)c(OC)c2OC)c(OC)c1OC | CI | 0 |
COc1cc(C=O)c(-c2cc(OC)c(OC)cc2C=O)cc1OC | CI | 0 |
O=Cc1cc(O)c(O)c(O)c1-c1c(C=O)cc(O)c(O)c1O | CI | 0 |
SCc1ccc(-c2ccc(CS)cc2)cc1 | CI | 0 |
C=CC(C)(CCC=C(C)CCC=C(C)C)c1cc(O)c(O)c(-c2cc(C(C)(C=C)CCC=C(C)CCC=C(C)C)cc(O)c2O)c1 | CI | 0 |
CCN(CC)C(=O)c1cc(OC(C)C)ccc1-c1c(C)cc(OC(C)C)c(OC)c1OC | CI | 0 |
COc1ccccc1-c1cc(B(O)O)ccc1OC | CI | 0 |
COc1ccc(Br)cc1-c1cc(Br)ccc1OC | CI | 0 |
O=P(O)(O)c1ccc(-c2ccc(I)cc2)cc1 | CI | 0 |
CC(=O)Oc1c(C)cc(-c2cc(C)c(OC(C)=O)c(C)c2)cc1C | CI | 0 |
Nc1c(Br)cc(-c2cc(Br)c(N)c(Br)c2)cc1Br | CI | 0 |
O=C(O)c1ccc(-c2ccc(C(=C(F)F)C(F)(F)F)cc2)cc1 | CI | 0 |
FC(F)=C(c1ccc(-c2ccc(Cl)cc2)cc1)C(F)(F)F | CI | 0 |
CCOP(=O)(Nc1ccc(-c2ccccc2)cc1)OCC | CI | 0 |
CCOP(=O)(Nc1ccc(-c2ccc(N)cc2)cc1)OCC | CI | 0 |
CCOP(=O)(OCC)c1cc(-c2ccccc2)ccc1N | CI | 0 |
Cn1c2ccc([N+](=O)[O-])cc2c(=O)c2c(O)cc(O)cc21 | CI | 0 |
NCCNc1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12 | CI | 0 |
CC(=O)Nc1cccc2[nH]c3ccccc3c(=O)c12 | CI | 0 |
Cl.Cn1c2ccccc2c(=O)c2c([N+](=O)[O-])ccc(NCCN)c21 | CI | 0 |
Cc1cc2c(=O)c3ccccc3[nH]c2c(C(N)=O)c1C | CI | 0 |
Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(=O)O)c1C | CI | 0 |
COc1ccc(OC)c2c(=O)c3ccccc3[nH]c12 | CI | 0 |
CCn1c2ccccc2c(=O)c2c(OC)ccc(OC)c21 | CI | 0 |
CCN(CC)CCn1c2ccccc2c(=O)c2c(OC)ccc(OC)c21 | CI | 0 |
O=c1c2ccccc2[nH]c2c(O)ccc(O)c12 | CI | 0 |
CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21 | CI | 0 |
COc1ccc(C(=O)O)c2c(=O)c3ccccc3[nH]c12 | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(Cl)c3c(=O)c2c1 | CI | 0 |
O=C(O)c1ccc([N+](=O)[O-])c2c(=O)c3ccccc3[nH]c12 | CI | 0 |
Nc1ccc(C(=O)O)c2[nH]c3ccccc3c(=O)c12 | CI | 0 |
Cc1cc2c(=O)c3ccc(Cl)cc3[nH]c2c(C(N)=O)c1C | CI | 0 |
CCOC(=O)Cn1c2ccccc2c(=O)c2cc(C)c(C)c(C#N)c21 | CI | 0 |
O=C(O)Cc1cccc2c(=O)c3cccc([N+](=O)[O-])c3[nH]c12.[NaH] | CI | 0 |
CCOC(=O)C=Cn1c2ccccc2c(=O)c2ccccc21 | CI | 0 |
O=C(O)C=Cn1c2ccccc2c(=O)c2ccccc21 | CI | 0 |
CCOC(=O)C=Cn1c2ccccc2c(=O)c2cc(OC)ccc21 | CI | 0 |
COc1ccc2c(c1)c(=O)c1ccccc1n2C=CC(=O)O | CI | 0 |
C#CC(C)(C)Oc1cc(O)c2c(=O)c3ccccc3n(C)c2c1 | CI | 0 |
Cn1c2cc(O)cc(O)c2c(=O)c2c([N+](=O)[O-])cccc21 | CI | 0 |
COc1cc(OC)c2c(=O)c3c([N+](=O)[O-])cccc3n(C)c2c1 | CI | 0 |
C#CC(C)(C)OCCCCOc1cc(O)c2c(=O)c3ccccc3n(C)c2c1 | CI | 0 |
COc1cc(OC)c2c(=O)c3cccc(C)c3n(C)c2c1 | CI | 0 |
Cc1cccc2c1c(=O)c1c(O)cc(O)cc1n2C | CI | 0 |
Cc1cccc2c(=O)c3c(O)cc(O)cc3n(C)c12 | CM | 1 |
Cc1cc(O)c2c(=O)c3ccccc3[nH]c2c1 | CI | 0 |
COc1cc(C)cc2c1c(=O)c1ccccc1n2C | CI | 0 |
COc1cc(C)c2c(=O)c3ccccc3n(C)c2c1 | CM | 1 |
C#CC(C)(C)Oc1cc(OC)c2c(=O)c3ccccc3n(C)c2c1 | CI | 0 |
Cc1cccc2[nH]c3cc(O)cc(O)c3c(=O)c12 | CI | 0 |
Cc1cccc2c(=O)c3c(O)cc(O)cc3[nH]c12 | CI | 0 |
COc1cc(O)c2c(=O)c3c(C)cccc3n(C)c2c1 | CI | 0 |
COc1cc(O)c2c(=O)c3cccc(C)c3[nH]c2c1 | CI | 0 |
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3[nH]c2c1C.[NaH] | CI | 0 |
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