Mrv1909 09142018492D          

 19 16  0  0  0  0            999 V2000
   -0.7012   -0.5811    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619    0.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.0415    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6764   -1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053   -1.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.0209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6764    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  2  0  0  0  0
  5 10  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
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  3   1   2   8  -1  17  -1
M  END
> <DATABASE_ID>
DBSALT003028

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
WQZNGJIBHXYVNW-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>
-0.9996628007623625

> <JCHEM_AVERAGE_POLARIZABILITY>
12.579976309921978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(4-methyl-2-oxopentanoate)

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.4979975616666668

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528051095084082

> <JCHEM_PKA_STRONGEST_BASIC>
-9.662090237480372

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
42.603300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003028

> <NAME>
Calcium 4-methyl-2-oxovalerate

> <DRUG_DRUGBANK_ID>
DB03229

> <DRUG_NAME>
alpha-Ketoisocaproic acid

> <CAS_NUMBER>
51828-95-6

> <UNII>
5L325UH89S

$$$$