Mrv1902 03031918432D          

 25 20  0  0  0  0            999 V2000
   -1.0607   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2041    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0607    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -2.2687    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    1.5513   -2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -2.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -3.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  3   9  -1  19  -1  21   2
M  END
> <DATABASE_ID>
DBSALT001864

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O3.Mg.4H2O/c2*8-6-4-2-1-3-5(6)7(9)10;;;;;/h2*1-4,8H,(H,9,10);;4*1H2/q;;+2;;;;/p-2

> <INCHI_KEY>
NBQBEWAYWAMLJJ-UHFFFAOYSA-L

> <FORMULA>
C14H18MgO10

> <MOLECULAR_WEIGHT>
370.593

> <EXACT_MASS>
370.07503848

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
12.375902008425783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
magnesium(2+) bis(2-hydroxybenzoate) tetrahydrate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184691

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) tetrahydrate disalicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001864

> <NAME>
Magnesium salicylate tetrahydrate

> <DRUG_DRUGBANK_ID>
DB01397

> <DRUG_NAME>
Magnesium salicylate

> <CAS_NUMBER>
18917-95-8

> <UNII>
41728CY7UX

$$$$