Mrv1572004071623122D          

 13 12  0  0  0  0            999 V2000
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2 13  1  6  0  0  0
  3  2  1  0  0  0  0
  3  7  1  6  0  0  0
  4  3  1  0  0  0  0
  4  8  1  6  0  0  0
  5  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
M  ISO  1  13  18
M  END
> <DATABASE_ID>
DB09502

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1

> <INCHI_KEY>
AOYNUTHNTBLRMT-MXWOLSILSA-N

> <FORMULA>
C6H11FO5

> <MOLECULAR_WEIGHT>
181.15

> <EXACT_MASS>
181.061586121

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.53708929322334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(¹⁸F)fluoro-3,4,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.6772687889999998

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.464156964478391

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.318442418429404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742258034472613

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
35.6535

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-(¹⁸F)fluoro-3,4,5,6-tetrahydroxyhexanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09502

> <SECONDARY_ACCESSION_NUMBERS>
DB09150

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fludeoxyglucose (18F)

> <SYNONYMS>
(18F)-FDG; 18-F FDG; 18F-FDG; Fludeoxyglucose (18F); Fludeoxyglucose F 18; Fludeoxyglucose F-18; Fludeoxyglucose, F-18; Fluorine (18F) fludeoxyglucose

> <PRODUCTS>
Fludeoxyglucose F 18; Fludeoxyglucose F-18; Fludeoxyglucose F18

$$$$