Mrv1909 09012020142D          

 19 14  0  0  0  0            999 V2000
   -4.9812   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.2291    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270   -0.3041    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8062    1.5458    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.9312    0.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  2  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  3   8  -1  16  -1  17   2
M  END
> <DATABASE_ID>
DBSALT003022

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O3.Ca.2H2O/c2*1-4(6)2-3-5(7)8;;;/h2*2-3H2,1H3,(H,7,8);;2*1H2/q;;+2;;/p-2

> <INCHI_KEY>
WQFDRFDIWAMOPA-UHFFFAOYSA-L

> <FORMULA>
C10H18CaO8

> <MOLECULAR_WEIGHT>
306.324

> <EXACT_MASS>
306.0627584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979071449154268

> <JCHEM_AVERAGE_POLARIZABILITY>
10.792386059301295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(4-oxopentanoate) dihydrate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.06885744466666677

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003022

> <NAME>
Calcium levulinate dihydrate

> <DRUG_DRUGBANK_ID>
DB13800

> <DRUG_NAME>
Calcium levulinate

> <CAS_NUMBER>
5743-49-7

> <UNII>
T6133SO781

$$$$