Mrv1572004251600522D          

 18 17  0  0  1  0            999 V2000
    1.5130    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0841    0.6794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6304    0.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6304   -0.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0841   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -0.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
 18  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005220

> <DATABASE_NAME>
chemdb

> <SMILES>
O.[H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6.H2O/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-11H,1H2;1H2/t2-,3-,4+,5-,6?;/m1./s1

> <INCHI_KEY>
OSNSWKAZFASRNG-BMZZJELJSA-N

> <FORMULA>
C6H14O7

> <MOLECULAR_WEIGHT>
198.171

> <EXACT_MASS>
198.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.09668261372123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
glucose hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CORN SYRUP

> <CAS>
977004-12-8

$$$$