Mrv0541 02231217292D          

 12 12  0  0  1  0            999 V2000
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04173

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=RFSUNEUAIZKAJO-AZGQCCRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.289891113635317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.727992395711098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.284334729790022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981428882582282

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose

> <BRANDS>
Fructosteril; Levugen; lnulon

$$$$