Mrv1652305062021432D          

 12 12  0  0  1  0            999 V2000
    4.2365   -0.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.8081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109721

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
LKDRXBCSQODPBY-ARQDHWQXSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.052977710814297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643871080491373

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.291030669254255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450704169945884

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-fructopyranose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109721

> <GENERIC_NAME>
beta-D-Fructopyranose

$$$$