Mrv0541 02241214212D          

 21 20  0  0  0  0            999 V2000
    0.8574   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9788    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1350    0.0000 Mg  0  2  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>
DB01397

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.37590200842578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.03277995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10MgO6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
298.531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <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 disalicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01397

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Magnesium salicylate

$$$$