Mrv1652310211603152D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  1  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12916

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12916

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mitolactol

> <SYNONYMS>
Mitolactol

$$$$