Mrv0541 02241220562D          

 11 11  0  0  1  0            999 V2000
    0.4546    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2598    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009286

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1

> <INCHI_KEY>
AZOCECCLWFDTAP-BDAKNGLRSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.904688446003654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.7021415896666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.417010667910883

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.2976

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-isodihydrocarvone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009286

> <GENERIC_NAME>
cis-Dihydrocarvone

$$$$