Mrv1572004251600192D          

 35 32  0  0  1  0            999 V2000
   -2.0640    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6351    0.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0794   -0.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7939    0.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5083   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.2292    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5375    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -0.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9664    0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6809   -0.1456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3953    0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1098   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098   -0.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9373    0.6417    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  6  0  0  0
 17 23  1  6  0  0  0
 18 24  1  6  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
  2 28  1  1  0  0  0
  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
DB11126

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

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

> <INCHI_KEY>
NEEHYRZPVYRGPP-IYEMJOQQSA-L

> <FORMULA>
C12H22CaO14

> <MOLECULAR_WEIGHT>
430.372

> <EXACT_MASS>
430.0635463

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.622220252937513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.99

> <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>
4.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(D-gluconate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11126

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Calcium gluconate

> <SYNONYMS>
Calcarea gluconica; Calcii gluconas; Calcio gluconato; Calcium di-gluconate; Calcium gluconate; Calcium gluconate anhydrous; Calcium gluconate, anhydrous; D-gluconic acid, calcium salt (2:1)

> <PRODUCTS>
2% Calcium Gluconate In Sodium Chloride Injection; Calcium Gluconate; Calcium Gluconate 10% Inj 100mg/ml; Calcium Gluconate Inj 10%; Calcium Gluconate Inj 100mg/ml; Calcium Gluconate Inj USP 10%; Calcium Gluconate Injection USP; Calcium Gluconate Injection, USP 10%; Calcium Gluconate Tab 600mg; Calcium Gluconate Tab 648mg; Calcium Gluconate Tab 648mg USP; Calcium Gluconate Tab 650mg; Calcium Gluconate Tablets 648mg USP; Calcium Gluconate Tablets USP 650 mg; Calcium Gluconate in Sodium Chloride; Calcium Liquid; Calcium Magnesium Plus Vitamin D Liquid; Calgonate Calcium Gluconate Gel 2.5%; Calmax; Dicalcine Tab No460; Exchange Transfusion Tray 10%; Formula 9 Tab; Liquid Calcium; Multi Vitamin-mineral Formula; Multiple Electrolyte Additive Inj; Proception Sperm Nutrient Douche; Reebok

> <SALTS>
Calcium gluconate monohydrate

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