Mrv0541 02241208202D          

 15 16  0  0  0  0            999 V2000
    0.9704    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013881

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC2(O1)C(C)=CC(=O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3

> <INCHI_KEY>
AXQMCYYCOKLZPP-UHFFFAOYSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64589281332957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6308093439999998

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.688998697596826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.205274646333412

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.60850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013881

> <GENERIC_NAME>
Theaspirone

$$$$