Mrv1909 09142015242D          

 19 16  0  0  0  0            999 V2000
    0.0000   -0.0495    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
DBSALT003026

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
PTFSVYLXDCGPFY-UHFFFAOYSA-L

> <FORMULA>
C12H18CaO6

> <MOLECULAR_WEIGHT>
298.348

> <EXACT_MASS>
298.0729292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996698552959052

> <JCHEM_AVERAGE_POLARIZABILITY>
12.56472268115948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(3-methyl-2-oxopentanoate)

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.7539647436666668

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905295

> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
42.629200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003026

> <SECONDARY_ACCESSION_NUMBERS>
DB15829

> <NAME>
Calcium alpha-Keto-beta-methylvaleric acid

> <DRUG_DRUGBANK_ID>
DB15831

> <DRUG_NAME>
alpha-Keto-beta-methylvaleric acid

> <CAS_NUMBER>
305808-15-5

> <UNII>
V3JCR2C58B

$$$$