Mrv1652306231722472D          

 29 24  0  0  1  0            999 V2000
   -2.1434    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8870    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6015   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3160    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0304   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3160    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6482    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  1  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 15 25  1  6  0  0  0
 14 26  1  0  0  0  0
M  CHG  3   8  -1  21  -1  29   2
M  END
> <DATABASE_ID>
DB13749

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Mg.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1

> <INCHI_KEY>
HJWFTNWQKDPLAS-SYAJEJNSSA-L

> <FORMULA>
C12H26MgO16

> <MOLECULAR_WEIGHT>
450.629

> <EXACT_MASS>
450.10712646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
16.62222025293751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate) dihydrate

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion bis(D-gluconate) dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13749

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Magnesium gluconate

> <SYNONYMS>
Magnesium (as gluconate); Magnesium D-gluconate (1:2) dihydrate; Magnesium D-gluconate (1:2) hydrate; Magnesium gluconate; Magnesium gluconate,dihydrate; Magnesium gluconicum

> <PRODUCTS>
Formula 9 Tab; K-med; Magnesium Liq 114mg/15ml; Multi Pro; Multi Vitamin-mineral Formula; Provida DHA; Reebok; Swiss One Timed Release Tab

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