Mrv1652309272007272D          

 14 15  0  0  0  0            999 V2000
 9999.854610000.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4260 9999.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7116 9998.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9952 9999.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7116 9997.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8297 9999.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.5439 9998.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5439 9997.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8297 9997.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.1156 9997.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1156 9998.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0062 9997.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2947 9998.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0140 9998.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6 13  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1  6  1  0  0  0  0
 11  2  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB009029

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1

> <INCHI_KEY>
KGEKLUUHTZCSIP-HOSYDEDBSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.597079480888894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.430583294666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0038392074467

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.4658

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB009029

> <GENERIC_NAME>
Bornyl acetate

$$$$