Mrv1652305062021432D          

 12 12  0  0  1  0            999 V2000
    4.1497    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    1.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -1.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    0.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822    0.6348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -0.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8948   -0.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9672    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  1  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
  5 11  1  0  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 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0109723

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
RFSUNEUAIZKAJO-KAZBKCHUSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4355644932812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.727992395711098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.284334729790022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981428882582282

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.360800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109723

> <GENERIC_NAME>
alpha-D-Psicofuranose

$$$$