Mrv1652303192001503D          

 11 12  0  0  0  0            999 V2000
    2.7902    0.3094    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    1.2774    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    1.0465   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659   -0.9887    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -1.2769   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -0.2378    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.0673   -0.7613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1410   -1.0481   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4164   -1.4348    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    0.4321   -0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0056   -2.0922    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000675

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC(=O)[C@@H]2C[C@H]1C2(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/t7-,8+/m1/s1

> <INCHI_KEY>
DCSCXTJOXBUFGB-SFYZADRCSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.367951520540167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R)-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>
45.3663

> <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

> <Cannabis Database ID>
CDB000675

> <GENERIC_NAME>
Verbenone

$$$$