smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O | CI | 0 |
Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | CI | 0 |
O=C(O)c1cccc(Sc2ccccc2)c1 | CI | 0 |
Clc1cccc(Sc2ccccc2)c1 | CI | 0 |
Cc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(Sc2ccccc2[N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(Sc2ccccc2N)cc1.Cl | CI | 0 |
Cl.Nc1ccccc1Sc1ccc(Cl)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1Sc1ccccc1[N+](=O)[O-] | CA | 1 |
CC(=O)Nc1ccccc1Sc1ccccc1 | CI | 0 |
Cc1ccc(Sc2ccccc2N)cc1.Cl | CI | 0 |
Cc1ccc(Sc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
O=[N+]([O-])c1ccccc1Sc1ccccc1 | CM | 1 |
Cl.Nc1ccccc1Sc1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1 | CI | 0 |
O=[N+]([O-])c1cc(Cl)ccc1Sc1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | CI | 0 |
N#Cc1ccccc1Sc1ccccc1N | CI | 0 |
N#Cc1ccc(Sc2ccccc2)cc1C#N | CI | 0 |
O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1 | CI | 0 |
O=C(O)c1ccccc1Sc1ccccc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cc(F)ccc1Sc1ccccc1 | CI | 0 |
CCN(CC)CCC(=O)c1ccc(Sc2ccc(F)cc2)cc1.Cl | CI | 0 |
N#Cc1cc(Sc2ccc(N)c(C#N)c2)ccc1N | CI | 0 |
O=C(O)c1cc(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)c1cc(Sc2ccc(N)c(C(=O)OCC)c2)ccc1N | CI | 0 |
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
CC(O)CN1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
CC(Cl)CN1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
CC(=O)N1c2ccccc2Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 | CI | 0 |
NCCCN1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2 | CI | 0 |
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O | CI | 0 |
OCCN1c2ccccc2Sc2ccccc21 | CI | 0 |
O=C(O)CCN1c2ccccc2Sc2ccccc21 | CI | 0 |
COC(=O)CCN1c2ccccc2Sc2ccccc21 | CI | 0 |
N#Cc1cccc2c1Nc1ccccc1S2 | CI | 0 |
CC(O)CN1c2ccccc2Sc2ccccc21.CS(=O)(=O)O | CI | 0 |
CC(Cc1cccc2c1Nc1ccccc1S2)N(C)CCO | CI | 0 |
CN(CCO)CCN1c2ccccc2Sc2ccccc21 | CI | 0 |
CNC(=O)OCCN1c2ccccc2Sc2ccccc21 | CI | 0 |
CNC(=O)OC(C)CN1c2ccccc2Sc2ccccc21 | CI | 0 |
FC(F)C(F)(F)N1c2ccccc2Sc2ccccc21 | CI | 0 |
CNC(=O)OC(C)CN1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
OCCN1c2ccccc2Sc2ccc(Cl)cc21 | CI | 0 |
C[N+](C)(CCO)CCN1c2ccccc2Sc2ccccc21.[I-] | CI | 0 |
N#Cc1cccc2c1Sc1ccccc1N2 | CI | 0 |
O=[N+]([O-])c1c(Br)cc(Br)c2c1Nc1c(ccc(Cl)c1Cl)S2 | CI | 0 |
COC(=O)Cc1ccc2c(c1)Sc1ccc(CC(=O)OC)cc1N2C | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2 | CI | 0 |
O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2CCCCCl | CI | 0 |
[N-]=[N+]=Nc1ccc2c(c1)Sc1ccccc1N2CCCCCl | CI | 0 |
O=[N+]([O-])c1c(F)c(F)c2c(c1F)Nc1ccccc1S2 | CI | 0 |
Nc1c(F)c(F)c2c(c1F)N(CCCCCl)c1ccccc1S2 | CI | 0 |
CN(C)CCCCN1c2ccccc2Sc2cc(N=[N+]=[N-])ccc21.O=C(O)C(=O)O | CI | 0 |
CN(C)CCCCN1c2ccccc2Sc2ccc(N=[N+]=[N-])cc21.O=C(O)C(=O)O | CI | 0 |
O=[N+]([O-])c1c(F)c(F)c2c(c1F)N(CCCCCl)c1ccccc1S2 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCO | CI | 0 |
CCN(CC)CCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
CCCCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
NN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1O | CI | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1O | CI | 0 |
C[N+](C)(C)CCC[N+](C)(C)CCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
CC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
CC(O)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1NCCO | CI | 0 |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1NCCO | CI | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCCN(CCO)CCO | CI | 0 |
CCOC(=O)NN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O | CI | 0 |
CC(CO)(CO)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
COc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O | CI | 0 |
CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O | CI | 0 |
CCN(CC)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
CCN(CC)CCN1C(=O)c2cccc3cc(OC)cc(c23)C1=O | CI | 0 |
CCN(CC)CCN1C(=O)c2cccc3c(N)c(OC)cc(c23)C1=O | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCCN(CCO)CCO | CI | 0 |
Cl.NCCNCCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
COC(=O)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
COC(=O)CN1C(=O)c2cccc3cc(N)cc(c23)C1=O | CI | 0 |
Nc1ccc2c3c(cccc13)C(=O)N(CCCBr)C2=O | CI | 0 |
N#CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
CCOC(=O)CN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O | CI | 0 |
O=C1NC(=O)c2ccc([N+](=O)[O-])c3cccc1c23 | CI | 0 |
CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
COc1ccc2c(ccc(=O)n2C)c1 | CI | 0 |
Cn1c(=O)cc(O)c2ccccc21 | CI | 0 |
O=c1ccc2ccccc2n1O | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(Cn1c(=O)cc(C)c2ccc(C)c(C)c21)OC(C)=O | CI | 0 |
CCOC(=O)Cn1c(=O)cc(C=O)c2ccccc21 | CI | 0 |
Cc1cc(=O)n(CC(=O)O)c2ccccc12 | CI | 0 |
CC(=Cc1cc(=O)n(C)c2ccccc12)[N+](=O)[O-] | CI | 0 |
Cn1c(=O)cc(CC(=O)C(=O)O)c2ccccc21 | CI | 0 |
CCOC(=O)C(=O)Cc1cc(=O)n(C)c2ccccc12 | CI | 0 |
CCOC(=O)Cc1cc(=O)n(C)c2ccccc12 | CI | 0 |
Cn1c(=O)cc(CC(=O)O)c2ccccc21 | CI | 0 |
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