379
  -OEChem-12131811593D

 26 25  0     0  0  0  0  0  0999 V2000
   -4.5241   -0.7597    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    1.2985   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    0.3982   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.4883   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -0.3937   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.2500   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.5396    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.6848    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.2401    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.0804    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    1.0598   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    1.0441    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -1.1299   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.1605    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.0557    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.0320   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.9168    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.8962   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.2172   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.1605    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -1.3020    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.3377   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -0.9066    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.4462    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   -0.8458   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -0.2699    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.404174014251353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.275600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caprylic acid

> <JCHEM_VEBER_RULE>
1

$$$$