Mrv1652303192001283D          

 10 10  0  0  0  0            999 V2000
    2.5321    1.1799   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    0.1246   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    0.9659    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -1.5833    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.8938    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -1.3177    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.5751    0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1691    0.6426   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.0807   -0.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2565    1.1318   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000275

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H]1CCCC(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m1/s1

> <INCHI_KEY>
ZPVOLGVTNLDBFI-SSDOTTSWSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.226

> <EXACT_MASS>
140.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.842331123507645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2,2,6-trimethylcyclohexan-1-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.130181123333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.524173911424162

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.897400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2,2,6-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000275

> <GENERIC_NAME>
(±)-2,2,6-Trimethylcyclohexanone

$$$$