Mrv1718005221812072D          

 12 13  0  0  0  0            999 V2000
   -0.1189    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5954    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8333   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  2  0  0  0  0
  4  3  1  0  0  0  0
  2  3  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02114

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7?,10-/m1/s1

> <INCHI_KEY>
DJQYBVLXBVJHMU-IROMYEEYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.608908102521088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2442207930000007

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.881161111936827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.850777884154711

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02114

> <NAME>
5-exo-hydroxyfenchone

$$$$