6437068
  -OEChem-10271711053D

 24 23  0     0  0  0  0  0  0999 V2000
    1.7220    1.7259   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.7518    0.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.7947   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.3795    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.3740   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2799    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.9648    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -2.5695    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.7396   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -1.1628   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.5818   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.5001   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.6171    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -1.6991    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    1.1757    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -0.8822    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.8484    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -3.3689   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -2.9727    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -2.2788   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717   -2.0602   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -0.3103   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.2839   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    2.6181   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  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  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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>
DBMET00065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+

> <INCHI_KEY>
ZKNJEOBYOLUGKJ-FNORWQNLSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.328791602960436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-propylpent-2-enoic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.6488387716666675

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.989688744498458

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.125

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-Ene-VPA

> <JCHEM_VEBER_RULE>
1

$$$$