Mrv1652303202019002D          

 16 17  0  0  1  0            999 V2000
    3.7894    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2958   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  6  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 10 14  1  6  0  0  0
  9 15  1  6  0  0  0
 10 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000110

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@]12CC[C@@](C)([C@@]([H])(C1)OC(C)=O)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+/m1/s1

> <INCHI_KEY>
KGEKLUUHTZCSIP-FOGDFJRCSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.56660643873046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R)-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>
54.46580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000110

> <GENERIC_NAME>
BORNYL acetATE

$$$$