Mrv0541 02241214522D          

 11 12  0  0  0  0            999 V2000
   -0.7707   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707    1.4442    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  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013910

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)C2CC1C(C=O)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3

> <INCHI_KEY>
KMRMUZKLFIEVAO-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.26803121974771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
1.8347377930000006

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.469792215667387

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.5141

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myrtenal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013910

> <GENERIC_NAME>
Myrtenal

$$$$