Mrv0541 02241214512D          

 11 12  0  0  0  0            999 V2000
   -0.6180   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.8241    0.0000 O   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
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  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
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014978

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CC1C(=C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3

> <INCHI_KEY>
TZDMGBLPGZXHJI-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.25687331422592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.192311755333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.991396238530265

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.342999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinocarvone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014978

> <GENERIC_NAME>
Pinocarvone

$$$$