24892812
  -OEChem-10271711053D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.1557    1.8998   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.8700    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6528    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.2268   -0.0280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3900   -0.4227   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -0.8715    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -0.8232    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    1.2756    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -1.1629    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.8855   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.7208    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.1089    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -0.5259   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.0021   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    0.6326   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -1.0991    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.2358    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -1.8834    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5284   -0.6536   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -1.6346    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.8113   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -0.1366   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -0.5045   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596    2.8740   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(C)=C(/[H])C(CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-

> <INCHI_KEY>
WTMAHJABDOHPDJ-HYXAFXHYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.143903608784434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-2-propylpent-3-enoic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4365294143333327

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.005392001647231

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.3657

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-Ene-VPA

> <JCHEM_VEBER_RULE>
1

$$$$