134467
  -OEChem-10271711053D

 27 26  0     1  0  0  0  0  0999 V2000
    2.4898    0.3593   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.0526   -0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.7139    1.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    0.2171   -0.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0449    0.8605    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.9432    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.2206    0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7677    0.3948   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.2627    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    0.8953    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085    1.1385    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.3008   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.7929    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    1.9264    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.0067   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.8928    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.8483    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    0.4871   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -0.6693   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    1.9551    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    0.8135    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    0.4371    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    1.0338    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    0.7374   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406    2.2050   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.0660   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -3.0046   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  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
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00063

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(CC(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)

> <INCHI_KEY>
OASKNPCLIHUTTL-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.749880178656685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-propylpentanoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.333778814

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.663082056097952

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.824780123310111

> <JCHEM_PKA_STRONGEST_BASIC>
-2.521499974702383

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.995599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-OH-vpa

> <JCHEM_VEBER_RULE>
0

$$$$