Mrv1652307312018372D          

 13 14  0  0  1  0            999 V2000
    2.0105   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7730    0.1690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0105    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    2.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -0.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000067

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]12C[C@]([H])(C(=C)C(=O)C1)C2(C)C

> <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/t7-,8+/m0/s1

> <INCHI_KEY>
TZDMGBLPGZXHJI-JGVFFNPUSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.257068894008675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-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>
44.343

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000067

> <GENERIC_NAME>
Pinocarvone

$$$$