512864
  -OEChem-11232009133D

 27 28  0     1  0  0  0  0  0999 V2000
   -3.0635   -0.8450    0.1516 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    1.9492    0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -0.4257    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491    0.7021   -0.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1585   -1.3187    0.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2405   -0.0227   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.4296   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -0.4145    0.7765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8415    0.9027    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.0164    1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -1.0470    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.9655   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -2.2944    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.0808   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.4640   -2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.7195   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -2.1831   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.3627    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.5665    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.9050    2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    0.6075    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -1.3212   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -1.9557    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -0.3488    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    2.6808   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    2.4621    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    1.7580   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$