Mrv1909 08122016302D          

  8  6  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    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.5939    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5162   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.0394    0.0000 K   0  3  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
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DBSALT002967

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3.K/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1

> <INCHI_KEY>
TXSIWDVUJVMMKM-UHFFFAOYSA-M

> <FORMULA>
C4H7KO3

> <MOLECULAR_WEIGHT>
142.195

> <EXACT_MASS>
142.00322558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <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>
potassium 4-hydroxybutanoate

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
0.56

> <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>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002967

> <SECONDARY_ACCESSION_NUMBERS>
DB15755

> <NAME>
Potassium oxybate

> <DRUG_DRUGBANK_ID>
DB01440

> <DRUG_NAME>
gamma-Hydroxybutyric acid

> <CAS_NUMBER>
57769-01-4

> <UNII>
S8NKF3H3KT

$$$$