93052
  -OEChem-07022013013D

 22 21  0     0  0  0  0  0  0999 V2000
   -3.8936    0.6950   -0.0632 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.3384    0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.5769    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -0.3302   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.2398    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.4848   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.6437    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   -0.4145   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.0775   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    1.1679    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.2840   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.9422   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -1.0190    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -0.8506   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -0.9368    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.1555   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.1130    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.2573    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    1.3329   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    0.1889   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.0748    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -1.0355   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  CHG  1   1  -1
M  END
> <DATABASE_ID>
DBMET03172

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MNWFXJYAOYHMED-UHFFFAOYSA-M/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)/p-1

> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-M

> <FORMULA>
C7H13O2

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.092103239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.1138360863964565e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
14.889233521971196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.65

> <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>
40.129999999999995

> <JCHEM_REFRACTIVITY>
46.5117

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enanthate

> <JCHEM_VEBER_RULE>
0

$$$$