Mrv0541 02081301462D          

 13 12  0  0  0  0            999 V2000
   -3.6297    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.4761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4863    1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7718    1.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0574    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.6511    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023556

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1

> <INCHI_KEY>
DCNMIDLYWOTSGK-HSUXUTPPSA-N

> <FORMULA>
C6H10O6

> <MOLECULAR_WEIGHT>
178.14

> <EXACT_MASS>
178.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.401753068103385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.36011317

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.461806316945236

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.615541900049196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97450964373797

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
36.7159

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucosone

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-Arabino-hexos-2-ulose

> <CAS>
26345-59-5

$$$$