Mrv1652305271900022D          

 16 16  0  0  1  0            999 V2000
   10.6902   -7.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1027   -7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277   -7.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5152   -6.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422   -6.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3567   -7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0712   -6.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3567   -8.0726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7692   -8.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1817   -8.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422   -8.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2297   -9.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0547   -9.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277   -8.0726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1027   -8.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5152   -8.7871    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  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022453

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-HOWGCPQDSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.266881512858344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(D)-allose

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022453

> <GENERIC_NAME>
Allose

$$$$