Mrv1718009031812322D          

 14 15  0  0  0  0            999 V2000
    0.9501   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8606    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -0.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2470   -0.4110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0042   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  5  4  1  6  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14665

> <DATABASE_NAME>
drugbank

> <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>
22.592066550300764

> <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>
54.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-bornyl acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14665

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bornyl acetate

> <SYNONYMS>
Bornyl acetate

$$$$