69702
  -OEChem-02132010483D

 27 27  0     0  0  0  0  0  0999 V2000
   -4.0479    0.9140   -0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -1.0212    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.2275   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    1.0586    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -1.3618   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    1.4606    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.9558   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.3275    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -0.6382    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.4317   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    0.0122    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -0.0304   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.9252    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    1.8981    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -2.2514   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -1.6465    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.3444    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    1.7437   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.8128   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -1.7645   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    0.6255    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.1420    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -1.5680   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -0.8676    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    1.3589    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.6362   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.6329   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02242

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)

> <INCHI_KEY>
HJZLEGIHUQOJBA-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9900057436839109

> <JCHEM_AVERAGE_POLARIZABILITY>
18.064490079755974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-cyclohexylpropanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.523326651333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.00411276907612

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.022

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
1

$$$$