Mrv1718003261816372D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
 17  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02318

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)OC([H])(F)[C@@]1([H])F

> <INCHI_IDENTIFIER>
InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3+,4-,5-,6?/m1/s1

> <INCHI_KEY>
YZRDPODBASCWCK-CBPJZXOFSA-N

> <FORMULA>
C6H10F2O4

> <MOLECULAR_WEIGHT>
184.138

> <EXACT_MASS>
184.054715218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.831295432996956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.281116595

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.927374516878277

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.518427345414242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981300770180005

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
32.85039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02318

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-deoxy-2-fluoro-alpha-D-mannosyl fluoride

$$$$