Mrv1652309272007382D          

 11 11  0  0  0  0            999 V2000
   -2.2544    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2544   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -1.0483    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB030074

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1

> <INCHI_KEY>
NZGWDASTMWDZIW-MRVPVSSYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.329671636963226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.8565172766666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.434595837136952

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.1294

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-pulegone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB030074

> <GENERIC_NAME>
(+)-pulegone

$$$$