Mrv1909 01202021322D          

 23 21  0  0  0  0            999 V2000
    2.5007    1.6159    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.7466    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.5091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  4   1   1   2   1   6  -1   8  -1
M  END
> <DATABASE_ID>
DBSALT001336

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[Na+].[H]N(CC(C[Hg+])OC)C(=O)C1=CC=CC=C1OCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16NO5.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;;1H2/q;2*+1;/p-2

> <INCHI_KEY>
WWKZBHGJCDECFG-UHFFFAOYSA-L

> <FORMULA>
C13H16HgNNaO6

> <MOLECULAR_WEIGHT>
505.85

> <EXACT_MASS>
507.058175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017512933889696214

> <JCHEM_AVERAGE_POLARIZABILITY>
28.469494972709334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (3-{[2-(carboxylatomethoxy)phenyl]formamido}-2-methoxypropyl)mercurylium hydroxide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.19779999999999964

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.11528014136649

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2436266346845675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2636389662722836

> <JCHEM_POLAR_SURFACE_AREA>
87.69

> <JCHEM_REFRACTIVITY>
77.915

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001336

> <NAME>
Mersalyl sodium

> <DRUG_DRUGBANK_ID>
DB09338

> <DRUG_NAME>
Mersalyl

> <CAS_NUMBER>
492-18-2

> <UNII>
5X1IO031V8

$$$$