Mrv1909 02132015482D          

 11 11  0  0  0  0            999 V2000
    1.0674    1.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02242

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02242

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexanepropanoic acid

> <SYNONYMS>
3-Cyclohexanepropionic acid; 3-Cyclohexylpropanoic acid; 3-Cyclohexylpropionic acid

$$$$