Mrv1652305062021432D          

 11 11  0  0  1  0            999 V2000
    4.1497   -0.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8148   -0.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -1.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
 10  4  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109708

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3?,4-,5+,6-/m1/s1

> <INCHI_KEY>
WZYRMLAWNVOIEX-JPCDQAEASA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.141

> <EXACT_MASS>
162.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.649826142416629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-2.406656990666667

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.090171860301318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.338951833050892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5228970173904237

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.8355

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109708

> <GENERIC_NAME>
3,6-Anhydro-D-galactose

$$$$