5327010
  -OEChem-04081923383D

 34 34  0     1  0  0  0  0  0999 V2000
    2.4134   -0.5675   -1.3625 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.6517   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -2.8910    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -2.9437   -0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.8712    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.5423   -1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    1.0709    1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    2.0913    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391   -0.0452    0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.7009   -0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -0.4851    0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1476   -1.7941   -0.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5884   -1.8016    0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3109   -0.5347   -0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5223    0.7108    0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9420   -0.3872   -0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6485    0.9344    0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1363    1.9389   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.0224   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.4385    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -1.9363   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.8912    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313   -0.5293    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.2278    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.7858   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -3.7022    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -2.9205    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    0.9459   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    1.9619   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.7646    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    0.2005   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    0.3318    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    2.8890   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7474    0.0374   -0.2411 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
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 18  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  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  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$