Mrv1652309042000382D          

 11 11  0  0  0  0            999 V2000
   -1.8973    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -0.4126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8973   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4683    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  3  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB009778

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1

> <INCHI_KEY>
NFLGAXVYCFJBMK-BDAKNGLRSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.024394221277838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.0497874006666668

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.420780675838815

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-menthone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009778

> <GENERIC_NAME>
(±)-Menthone

$$$$