Mrv1652303202019012D          

 11 12  0  0  0  0            999 V2000
    0.2652   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4493   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -2.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2652   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  6  0  0  0
  1 11  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB013760

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)[C@H]2C[C@@H]1C(CO)=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1

> <INCHI_KEY>
RXBQNMWIQKOSCS-RKDXNWHRSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.119387994411625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.520890289666667

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.097551942460488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8813307803677821

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013760

> <GENERIC_NAME>
(+)-Myrtenol

$$$$