Untitled Document-2
  Mrv1652305261923522D          

 11 11  0  0  0  0            999 V2000
   -0.2062   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0313   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6188   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB023050

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
MPCAJMNYNOGXPB-SLPGGIOYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.190290336534076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-2.5683152763333332

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.620852613832781

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664170582578826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9785121292856447

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.893499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-anhydroglucitol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023050

> <GENERIC_NAME>
1,5-Anhydrosorbitol

$$$$