3080627
  Mrv1652303102016452D          

 23 22  0  0  1  0            999 V2000
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 18  1  0  0  0  0
  7  2  1  6  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095938

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1

> <INCHI_KEY>
OXFWZSUJNURRMW-NTSWFWBYSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.54461615183908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-2.551873431333333

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.87585712795229

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.385246029408497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9723528245402644

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
36.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095938

> <GENERIC_NAME>
3-Deoxyfructose

$$$$