Mrv1909 11232014132D          

 12 13  0  0  0  0            999 V2000
    0.2184    0.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5997   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -1.2466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4918   -0.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4918   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.0767    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  1  6  0  0  0
  8  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15915

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m1/s1

> <INCHI_KEY>
NJQADTYRAYFBJN-FWWHASMVSA-N

> <FORMULA>
C10H15BrO

> <MOLECULAR_WEIGHT>
231.133

> <EXACT_MASS>
230.030628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8245370694558622e-19

> <JCHEM_AVERAGE_POLARIZABILITY>
20.970730585324663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2999605180000002

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.73884733356868

> <JCHEM_PKA_STRONGEST_BASIC>
-7.76569876590286

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 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>
DB15915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camphor monobromide

> <SYNONYMS>
3-Bromo-d-camphor; 3-Bromocamphor; Camphor bromide; Camphor, monobromated

$$$$