Mrv1909 04032015032D          

 13 14  0  0  0  0            999 V2000
    1.3176   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    0.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9238    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5051   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -1.4189    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.5003    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15659

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3/t6-,9-/m0/s1

> <INCHI_KEY>
OFAQZCPBQBALHS-RCOVLWMOSA-N

> <FORMULA>
C10H14Br2O

> <MOLECULAR_WEIGHT>
310.029

> <EXACT_MASS>
307.941141

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.963866761001487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.930065768333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.051030769871382

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.2132

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4,5-dimethylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha,alpha-Dibromo-D-camphor

> <SYNONYMS>
(+)-3,3-Dibromocamphor; 3,3-dibromocamphor; alpha,alpha-Dibromocamphor

> <PRODUCTS>
CMC Pain Relieving; Hemp Pain Balm Sacred Pain Balm

$$$$