Mrv1718003261816402D          

 17 17  0  0  0  0            999 V2000
   -0.5302   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.1213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290    1.1162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -1.1659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  1  1  6  0  0  0
  4  6  1  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  1  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  1  0  0  0  0
  2 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03008

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@](F)(CO)OC1([H])F

> <INCHI_IDENTIFIER>
InChI=1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3+,4+,5?,6+/m1/s1

> <INCHI_KEY>
MGHYRMVVRYCAON-NURPGYHYSA-N

> <FORMULA>
C6H10F2O5

> <MOLECULAR_WEIGHT>
200.1374

> <EXACT_MASS>
200.04962984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.40089525553114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.6015615616666665

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.328215849717186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.612094434365714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.615981146758429

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.628899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03008

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-fluoro-beta-L-gulosyl fluoride

$$$$