Mrv1909 08122016182D          

 15 12  0  0  0  0            999 V2000
   -2.3054    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    0.7400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5880   -0.7484    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.0642    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -5.1622    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.1506    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  2  2  0  0  0  0
  6  1  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
M  CHG  3   3  -1   4  -1   7   2
M  END
> <DATABASE_ID>
DBSALT002966

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C4H8O3.Ca/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2

> <INCHI_KEY>
AZRRVLSHRWGNRS-UHFFFAOYSA-L

> <FORMULA>
C8H14CaO6

> <MOLECULAR_WEIGHT>
246.272

> <EXACT_MASS>
246.0416291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972478192602492

> <JCHEM_AVERAGE_POLARIZABILITY>
9.740813545946057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(4-hydroxybutanoate)

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.98255965448772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.440873954984472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3817124873466886

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
34.6374

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002966

> <SECONDARY_ACCESSION_NUMBERS>
DB15754

> <NAME>
Calcium oxybate

> <DRUG_DRUGBANK_ID>
DB01440

> <DRUG_NAME>
gamma-Hydroxybutyric acid

> <CAS_NUMBER>
82316-97-0

> <UNII>
8W24SYD6ZI

$$$$