Mrv1652303192001472D          

 14 15  0  0  0  0            999 V2000
   -3.1152    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0527   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8777    1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 12  4  1  6  0  0  0
  5  6  1  0  0  0  0
  9  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  6  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000623

> <DATABASE_NAME>
CDB

> <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-/m1/s1

> <INCHI_KEY>
KGEKLUUHTZCSIP-JFGNBEQYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
11.028464538980348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000623

> <GENERIC_NAME>
lsobornyl acetate

$$$$