8094
  -OEChem-02142017043D

 23 22  0     0  0  0  0  0  0999 V2000
   -3.9215    0.6976    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.3416   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.6032   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.3077    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -0.2147   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.4594    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.6679   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -0.4425    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.1217   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.2072   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.2974    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.9316    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.9903   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.8431    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.8985   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.1268    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.0961   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    1.2836   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    1.3278    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    0.1578    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947   -1.0976   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -1.0692    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615    0.1918    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  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  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.1138360863964565e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.331230708854507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147893056329631

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$