Mrv0541 02241215132D          

  8  8  0  0  0  0            999 V2000
    1.0731   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.2383    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011770

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
UJBOOUHRTQVGRU-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.12215519041641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexan-1-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.775213361

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.351895171957731

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.796

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011770

> <GENERIC_NAME>
(±)-3-Methylcyclohexanone

$$$$