Mrv1652312081619472D          

 10  6  0  0  0  0            999 V2000
    0.7425   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2193    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
M  CHG  3   4  -1   8  -1  10   2
M  END
> <DATABASE_ID>
DBSALT001536

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Ca++].CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2

> <INCHI_KEY>
XQKKWWCELHKGKB-UHFFFAOYSA-L

> <FORMULA>
C4H8CaO5

> <MOLECULAR_WEIGHT>
176.181

> <EXACT_MASS>
175.9997643

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955916234550971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium diacetate hydrate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium diacetate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001536

> <NAME>
Calcium acetate monohydrate

> <DRUG_DRUGBANK_ID>
DB00258

> <DRUG_NAME>
Calcium acetate

> <CAS_NUMBER>
5743-26-0

> <UNII>
7ZA48GIM5H

$$$$