2758978
  -OEChem-10311713333D

 23 23  0     1  0  0  0  0  0999 V2000
    1.7873   -0.7105   -1.4849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -1.0542   -0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    2.4159    0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.4137    0.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -2.0504    1.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.2233   -0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    1.1905   -0.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3749    0.5817    0.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0918    0.2211    0.1617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5775   -0.8157   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3528   -1.6967    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3975    0.7281   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    1.4209   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    0.5629    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    0.0796    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -1.2716    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -2.6237   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.8454   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    1.6817   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    2.8841    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    1.0008    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -1.3179    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.0679   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZCXUVYAZINUVJD-RXRWUWDJSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1

> <INCHI_KEY>
ZCXUVYAZINUVJD-RXRWUWDJSA-N

> <FORMULA>
C6H11FO5

> <MOLECULAR_WEIGHT>
182.147

> <EXACT_MASS>
182.059051617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.298468673944186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61929948604601

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.021988699609969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-2-fluoro-α-D-mannose

> <JCHEM_VEBER_RULE>
0

$$$$