5284380
  -OEChem-10051722553D

 24 23  0     1  0  0  0  0  0999 V2000
   -4.8187    0.2081    0.4113 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.2921   -0.2788 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.5179   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.5579    0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.8845   -1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.7820    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -0.4562    0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6158    0.4382   -0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9748    0.2500    0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895   -0.2501   -0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1112   -0.7407    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.7002   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -0.9151    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    0.8439   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.0332    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -1.0897   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.2701    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.4550   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    1.1830   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    1.4519    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.1193   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.2096    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    1.3180   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.5999    1.2575 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>
DB12916

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H](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-

> <INCHI_KEY>
VFKZTMPDYBFSTM-GUCUJZIJSA-N

> <FORMULA>
C6H12Br2O4

> <MOLECULAR_WEIGHT>
307.966

> <EXACT_MASS>
305.910235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.413290732545654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$