Mrv0541 02241217062D          

 12 13  0  0  0  0            999 V2000
   -1.3610    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000878

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2CCC(C)=CC2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3

> <INCHI_KEY>
NQWBFQXRASPNLB-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.20504648014377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.014797667333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.092979903000659

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.3404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
wine lactone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000878

> <GENERIC_NAME>
Wine lactone

$$$$