Mrv0541 02241220532D          

 14 15  0  0  0  0            999 V2000
    3.8889    1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006949

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C12CC1C(=C)C(C2)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3

> <INCHI_KEY>
PBWRFXQNNGSAQG-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.18793939920088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.06990946

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013895311208607

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3168

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4-methylidenebicyclo[3.1.0]hexan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006949

> <GENERIC_NAME>
Sabinyl acetate

$$$$