Mrv1652311031621292D          

 28 24  0  0  0  0            999 V2000
   -5.5869    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1579    1.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4435    0.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7290    1.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0145    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013    0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.6436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4435    1.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1579    0.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8724    1.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5869    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    1.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -0.1813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8724    1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -1.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    1.4188    0.0000 Ca  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  28   2
M  END
> <DATABASE_ID>
DBSALT001520

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Ca++].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.Ca.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1

> <INCHI_KEY>
XLNFVCRGJZBQGX-XRDLMGPZSA-L

> <FORMULA>
C12H24CaO15

> <MOLECULAR_WEIGHT>
448.387

> <EXACT_MASS>
448.074111

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
16.62222025293751

> <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) hydrate

> <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) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001520

> <NAME>
Calcium gluconate monohydrate

> <DRUG_DRUGBANK_ID>
DB11126

> <DRUG_NAME>
Calcium gluconate

> <CAS_NUMBER>
66905-23-5

> <UNII>
CZN0MI5R31

$$$$