825790
  -OEChem-04032011033D

 27 28  0     1  0  0  0  0  0999 V2000
    2.1538    1.9613    0.2354 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.9288   -0.8832 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.6974    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.7029   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.5878    0.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1269    0.4225   -1.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8174   -1.7031   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -0.9754   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.2756   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605   -0.3726    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.7513   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    2.0222    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174   -0.8707    1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.1647   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -2.1109   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.5363   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.5311   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.8731   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    1.5867   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.8934   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -0.1524   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.9665    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    2.2874    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095    2.8566   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -0.0652    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.9857    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -1.7938    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  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 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OFAQZCPBQBALHS-RCOVLWMOSA-N/SDF?record_type=3d

> <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

$$$$