104896
  -OEChem-10271711053D

 24 23  0     1  0  0  0  0  0999 V2000
    0.6156    2.3666    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    1.2613   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.0637    0.7799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1626   -0.7937    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -0.0992    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -0.6957    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.2652   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -1.0010   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -1.3138   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -1.0534   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.4552    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.1558   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.6852    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    0.2734    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    0.7746   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.0150    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -1.4983    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -0.4536   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -1.8673    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -1.3641   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.0413   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    3.1343   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.5459   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -0.3495   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 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
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
UMYDNZXEHYSVFY-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.072397254477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpent-4-enoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.494463084666667

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.059618424592811

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2932

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-Ene-VPA

> <JCHEM_VEBER_RULE>
1

$$$$