Mrv1909 10161919222D          

 10  8  0  0  0  0            999 V2000
    0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 Mg  0  2  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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   5  -1   9  -1  10   2
M  END
> <DATABASE_ID>
DB15555

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].OC(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O5.Mg/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2

> <INCHI_KEY>
JFQQIWNDAXACSR-UHFFFAOYSA-L

> <FORMULA>
C4H4MgO5

> <MOLECULAR_WEIGHT>
156.376

> <EXACT_MASS>
155.99091493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.067900702586563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) 2-hydroxybutanedioate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.1136414279999998

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.127730317344291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1983571934669475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9130352388514544

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
46.5494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium malate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15555

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Magnesium malate

> <PRODUCTS>
Corvite FE; F.M. Formula; ahoSAN; bioJET

$$$$