Mrv1909 10112218002D          

 11 11  0  0  0  0            999 V2000
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17044

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
XEBWQGVWTUSTLN-UHFFFAOYSA-M

> <FORMULA>
C8H8HgO2

> <MOLECULAR_WEIGHT>
336.742

> <EXACT_MASS>
338.023072

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.261073407136237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmercurio acetate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8455000000000001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.650237677577835

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.190400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB17044

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Phenylmercuric acetate

> <SYNONYMS>
(acetato)phenylmercury; Mercury, (acetato-o)phenyl-; Phenyl mercuric acetate; Phenylmercury acetate

> <SALTS>
Phenylmercuric ammonium acetate

$$$$