3541112
  -OEChem-07022013043D

 14 13  0     1  0  0  0  0  0999 V2000
   -1.2318   -1.0235   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -1.0055    0.7261 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2051    0.7002   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.1563    0.2515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0220    0.7686    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.6367    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.0797    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -0.7805    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.4477    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    1.3902   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    1.2306   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    1.3081    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.0426    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.4741   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DBMET03174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHBMMWSBFZVSSR-UHFFFAOYSA-M/SDF?record_type=3d

> <SMILES>
CC(O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1

> <INCHI_KEY>
WHBMMWSBFZVSSR-UHFFFAOYSA-M

> <FORMULA>
C4H7O3

> <MOLECULAR_WEIGHT>
103.098

> <EXACT_MASS>
103.040067665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974579405224996

> <JCHEM_AVERAGE_POLARIZABILITY>
9.536762876362541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxybutanoate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.38700599933333335

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.695695082377146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.406291419798768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6205133689113183

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
34.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enanthate

> <JCHEM_VEBER_RULE>
0

$$$$