Mrv1718001171812262D          

 19 17  0  0  0  0            999 V2000
    0.0000   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  2  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 C   0  0  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
   -0.7144    1.0312    0.0000 O   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   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6187    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
  1 16  1  6  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  4 19  1  6  0  0  0
M  CHG  3  12  -1  14  -1  15   2
M  END
> <DATABASE_ID>
DB13962

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2-,3-,4+;/m0./s1

> <INCHI_KEY>
UGZVNIRNPPEDHM-SBBOJQDXSA-L

> <FORMULA>
C6H8CaO8

> <MOLECULAR_WEIGHT>
248.2

> <EXACT_MASS>
247.9845081

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.23702962701897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.541069050878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8286041594909985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
161.18

> <JCHEM_REFRACTIVITY>
59.812599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium D-glucarate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13962

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Calcium saccharate

> <SYNONYMS>
Calcii saccharas; Calcium D-glucarate; Calcium D-saccharate; Calcium glucarate; Calcium saccharate; Sacarato calcico; Saccharate de calcium; Saccharated lime

> <PRODUCTS>
Tempo Balance

$$$$