Mrv1902 04091903382D          

 21 21  0  0  0  0            999 V2000
   -2.5007    0.5231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717    0.5231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6592    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  1  0  0  0
 17  7  1  6  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  6  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04694

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1

> <INCHI_KEY>
KOWJBKIDVGQXJZ-QMFVTVPYSA-N

> <FORMULA>
C9H15FO9

> <MOLECULAR_WEIGHT>
286.2084

> <EXACT_MASS>
286.070010283

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.359890469199684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-3-fluoro-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-3.2854486143333332

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.94772611516047

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.996921305314312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742191776861953

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
52.498700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-3-fluoro-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-anhydro-3-deoxy-3-fluoronononic acid

> <SYNONYMS>
3-deoxy-3-fluoro-D-erythro-α-L-manno-non-2-ulopyranosonic acid

$$$$