Mrv0541 10101211142D          

 17 17  0  0  0  0            999 V2000
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -0.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    1.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  6 11  1  1  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3 14  1  1  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB003463

> <DATABASE_NAME>
M2MDB

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

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

> <INCHI_KEY>
AVVWPBAENSWJCB-AIECOIEWSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.389018886860093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.766317431919799

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.301042702857625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974506918273309

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-allofuranose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23073

> <GENERIC_NAME>
beta-D-Allofuranose

$$$$