Mrv1652304032018332D          

 29 30  0  0  0  0            999 V2000
    4.3521    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    2.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0811   -1.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9000    3.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6331   -0.5032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2326    2.8009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2206    0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4875    2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4137    0.0398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5236    3.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -2.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    4.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -0.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    3.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    3.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -1.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    3.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    0.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  1  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  6  0  0  0
 11  9  1  0  0  0  0
 12  3  1  1  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  6  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
 11 20  1  1  0  0  0
 21  4  1  0  0  0  0
 12 21  1  6  0  0  0
 22  5  1  0  0  0  0
 22 11  1  0  0  0  0
 23  6  1  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 25  1  6  0  0  0
  7 26  1  1  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0062096

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(O)[C@@]([H])(CO)O[C@](O)(CO[C@@]2(CO)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
WOHYVFWWTVNXTP-IYDDCBTQSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.35180516224637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-({[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.354295063666667

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.008159224268773

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261536610952378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814289697182543

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
69.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-2-({[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062096

> <GENERIC_NAME>
beta-D-Fructofuranosyl-(2,1)-beta-D-Fructofuranose

$$$$