Mrv1718010011815042D          

  7  6  0  0  0  0            999 V2000
    1.0447    0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01440

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

> <INCHI_KEY>
SJZRECIVHVDYJC-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.166134903961725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
57.53

> <JCHEM_REFRACTIVITY>
23.800299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01440

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
gamma-Hydroxybutyric acid

> <SYNONYMS>
3-carboxypropoxy acid; 4-hydroxy-butyric acid; 4-hydroxybutanoate; 4-hydroxybutanoic acid; 4-Hydroxybutyric acid; gamma-Hydroxybutyrate; GHB; oxy-n-butyric acid; Oxybate; γ-Hydroxybutyric acid

> <PRODUCTS>
Xywav

> <SALTS>
Calcium oxybate; Magnesium oxybate; Potassium oxybate

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