Mrv0541 05061311402D          

 22 23  0  0  0  0            999 V2000
   -3.2917    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    4.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    3.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    4.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    5.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 17  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
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033443

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CO)(OCC2OC(O)CC(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c13-2-6-10(18)11(19)12(4-14,22-6)20-3-7-9(17)5(15)1-8(16)21-7/h5-11,13-19H,1-4H2

> <INCHI_KEY>
SMVQCONTAPZYQB-UHFFFAOYSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.96549897000905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-3.6281969006666666

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441672396120008

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.880123402223042

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814326514136305

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
67.26339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose

> <CAS>
57440-92-3

$$$$