Mrv1909 11232014502D          

 11 12  0  0  0  0            999 V2000
   -0.1075    0.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6694    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -0.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -1.2412    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  1  0  0  0
  1 10  1  1  0  0  0
  5 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15918

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@H]2CC[C@](C)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

> <INCHI_KEY>
LHXDLQBQYFFVNW-OIBJUYFYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.855413302628598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.0649199539999996

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5937409427587745

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.5438

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fenchone

> <SYNONYMS>
(+/-)-Fenchone; DL-Fenchone; Fenchon

$$$$