Mrv0541 02241220462D          

 11 12  0  0  0  0            999 V2000
    2.4183    1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.2519    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
  3  4  2  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  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007471

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(=O)C2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3

> <INCHI_KEY>
DCSCXTJOXBUFGB-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.365535311401096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2381560493333343

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.843767813525115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.725266923599422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.366299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
verbenone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB007471

> <GENERIC_NAME>
(+)-Verbenone

$$$$