Mrv2104 03132314542D          

 11 12  0  0  0  0            999 V2000
   -1.0658   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -0.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5 10  1  0  0  0  0
  9  2  1  0  0  0  0
 11  7  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002707

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
TZDMGBLPGZXHJI-UHFFFAOYNA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.020008430953666e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.25553305985391

> <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_NEUTRAL_CHARGE>
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

$$$$