Mrv1718003261822412D          

 12 12  0  0  0  0            999 V2000
   -1.4290   -1.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -0.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  7  3  1  6  0  0  0
  8  4  1  1  0  0  0
  9  5  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
DB03586

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1

> <INCHI_KEY>
CSWSGZBYLQUXQI-ZAMRNKCBSA-N

> <FORMULA>
C5H8FO5

> <MOLECULAR_WEIGHT>
167.1124

> <EXACT_MASS>
167.035576571

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.087233623781547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.906097368666667

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.076421247755396

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.184734818720381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7166550947481776

> <JCHEM_POLAR_SURFACE_AREA>
92.98

> <JCHEM_REFRACTIVITY>
40.1602

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03586

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R,5S,6R)-6-Fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate

$$$$