Mrv1718001161814302D          

 17 14  0  0  0  0            999 V2000
   -2.0640   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.1375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378   -1.0313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2228    0.5500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  3   8  -1  16  -1  17   2
M  END
> <DATABASE_ID>
DB13800

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2

> <INCHI_KEY>
APKDPOQXVKRLEP-UHFFFAOYSA-L

> <FORMULA>
C10H14CaO6

> <MOLECULAR_WEIGHT>
270.294

> <EXACT_MASS>
270.0416291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
10.796302633506912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(4-oxopentanoate)

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.06885744466666677

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.627366923008264

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.321649025460565

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2827110371620964

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
37.925200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium dilevulinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13800

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Calcium levulinate

> <SYNONYMS>
Calcium laevulate; Calcium levulinate anhydrous

> <PRODUCTS>
Calcium Inj

> <SALTS>
Calcium levulinate dihydrate

$$$$