Mrv0541 02231215382D          

 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01671

> <DATABASE_NAME>
drugbank

> <SMILES>
O[Hg]C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1

> <INCHI_KEY>
InChIKey=WMHRYLDWLOGHSG-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.680610593123621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.002319662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6HgO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-carboxyphenyl)mercurol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.1181000000000001

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
338.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.922197271790221

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8617045461390767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.431132642491966

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.295100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-carboxyphenyl)mercurol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Hydroxymercury)Benzoic Acid

$$$$