Mrv1909 09112021252D          

 25 24  0  0  0  0            999 V2000
   -1.5765   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.1308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1356   -1.2588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    0.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -0.7077    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    0.2970    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  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  3   5  -1   6  -1  15   2
M  END
> <DATABASE_ID>
DBSALT003024

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[O-]C(=O)C(=O)CC1=CC=CC=C1.[O-]C(=O)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2

> <INCHI_KEY>
BKMMOJVSLBZNTK-UHFFFAOYSA-L

> <FORMULA>
C18H14CaO6

> <MOLECULAR_WEIGHT>
366.382

> <EXACT_MASS>
366.0416291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997848528908297

> <JCHEM_AVERAGE_POLARIZABILITY>
15.35849979049359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(2-oxo-3-phenylpropanoate)

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
1.9002137729999997

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.800453616922182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3328592276589726

> <JCHEM_PKA_STRONGEST_BASIC>
-9.757724229361303

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
53.54870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003024

> <NAME>
Calcium phenylpyruvate

> <DRUG_DRUGBANK_ID>
DB03884

> <DRUG_NAME>
Phenylpyruvic acid

> <CAS_NUMBER>
51828-93-4

> <UNII>
7V9Q5UU79A

$$$$