Mrv1909 10072015392D          

 15 12  0  0  0  0            999 V2000
   -0.1827   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -0.5939    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5162   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.8576    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    2.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.7910    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4942    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  CHG  3   3  -1   8   2  11  -1
M  END
> <DATABASE_ID>
DBSALT003053

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
QWZIZKOBUUSCLO-UHFFFAOYSA-L

> <FORMULA>
C8H14MgO6

> <MOLECULAR_WEIGHT>
230.499

> <EXACT_MASS>
230.06407987

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972478192602492

> <JCHEM_AVERAGE_POLARIZABILITY>
9.740832431137218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis(4-hydroxybutanoate)

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
-1.32

> <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>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) bis(gamma-hydroxybutyrate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003053

> <SECONDARY_ACCESSION_NUMBERS>
DB15896

> <NAME>
Magnesium oxybate

> <DRUG_DRUGBANK_ID>
DB01440

> <DRUG_NAME>
gamma-Hydroxybutyric acid

> <CAS_NUMBER>
82316-98-1

> <UNII>
G983HLV265

$$$$