656655
  -OEChem-10061700243D

 24 23  0     1  0  0  0  0  0999 V2000
    4.8462    0.1225    0.0830 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -0.2322    0.1423 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -1.3538    1.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.3589    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    1.0428   -1.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.9452   -1.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.4578   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6132    0.4811   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9885    0.2314    0.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9861   -0.2145   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1187   -0.7919    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.7585    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -1.0675   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.1079   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    0.8794    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.9249    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -1.4347   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -1.4019    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355    1.3824    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.3822   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.8179    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    2.1495    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    1.7928   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.7245   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13543

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CBr)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
VFKZTMPDYBFSTM-KVTDHHQDSA-N

> <FORMULA>
C6H12Br2O4

> <MOLECULAR_WEIGHT>
307.966

> <EXACT_MASS>
305.910235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.054178289438582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.6498446113333335

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.4295361624654

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.628263228843739

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5134379801941096

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
50.47259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitobronitol

> <JCHEM_VEBER_RULE>
0

$$$$