Mrv0541 02241217032D          

 14 15  0  0  0  0            999 V2000
    0.2062    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5082    0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5082   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9207   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.4506    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  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  4 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012445

> <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-JBLDHEPKSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.56691745280354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,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>
54.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012445

> <GENERIC_NAME>
(±)-Isobornyl acetate

$$$$