21869060
  -OEChem-07022013033D

 17 16  0     1  0  0  0  0  0999 V2000
    0.9125   -1.1663    0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.7578    0.1771 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.0797   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -0.1044   -0.0866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0004    0.7984   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.6826    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.0619   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.0497   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -0.5446   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.6438   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.2077    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    0.8456    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.6661   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.7498    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    0.7511   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.3636   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -1.7381    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DBMET03173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1

> <INCHI_KEY>
REKYPYSUBKSCAT-UHFFFAOYSA-M

> <FORMULA>
C5H9O3

> <MOLECULAR_WEIGHT>
117.125

> <EXACT_MASS>
117.05571773

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015743594479117205

> <JCHEM_AVERAGE_POLARIZABILITY>
11.531822073294265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanoate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.13551639566666668

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.29752331783193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558402482827193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7946405200846556

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
38.8252

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyvalerate

> <JCHEM_VEBER_RULE>
0

$$$$