Mrv1572004191603372D          

  7  4  0  0  0  0            999 V2000
    0.5156    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.1786    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.1786    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  CHG  3   3  -1   6  -1   7   2
M  END
> <DATABASE_ID>
DBSALT001558

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[O-]C=O.[O-]C=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2

> <INCHI_KEY>
CBOCVOKPQGJKKJ-UHFFFAOYSA-L

> <FORMULA>
C2H2CaO4

> <MOLECULAR_WEIGHT>
130.112

> <EXACT_MASS>
129.9578994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
3.0444533770053503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium diformate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
18.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium diformate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001558

> <NAME>
Calcium formate

> <DRUG_DRUGBANK_ID>
DB01942

> <DRUG_NAME>
Formic acid

> <CAS_NUMBER>
544-17-2

> <UNII>
NP3JD65NPY

$$$$