Mrv1909 09112021192D          

 17 14  0  0  0  0            999 V2000
   -1.7062    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    0.0979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7062   -0.8145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2937    1.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    1.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -0.4812    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.5312   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
M  CHG  3   5  -1   6  -1  13   2
M  END
> <DATABASE_ID>
DBSALT003027

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O3.Ca/c2*1-3(2)4(6)5(7)8;/h2*3H,1-2H3,(H,7,8);/q;;+2/p-2

> <INCHI_KEY>
IMZGMVJQWNJKCI-UHFFFAOYSA-L

> <FORMULA>
C10H14CaO6

> <MOLECULAR_WEIGHT>
270.294

> <EXACT_MASS>
270.0416291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997647868216756

> <JCHEM_AVERAGE_POLARIZABILITY>
10.713085415490102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3093960786666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371585506901779

> <JCHEM_PKA_STRONGEST_BASIC>
-9.71868553071473

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
38.028200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003027

> <SECONDARY_ACCESSION_NUMBERS>
DB15828

> <NAME>
Calcium alpha-Ketoisovalerate

> <DRUG_DRUGBANK_ID>
DB04074

> <DRUG_NAME>
alpha-Ketoisovalerate

> <CAS_NUMBER>
51828-94-5

> <UNII>
00T4085CBX

$$$$