Mrv0541 02241221512D          

 22 23  0  0  0  0            999 V2000
    1.1371    0.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1371   -0.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8513    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -0.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4194   -0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    0.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2947    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8547   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2796   -0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -0.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8616    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -0.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4333   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    0.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5793   -0.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8616   -1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 18 21  1  6  0  0  0
 19 22  1  1  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025636

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1

> <INCHI_KEY>
OVVGHDNPYGTYIT-BNXXONSGSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.173986687921264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-3.6564648969999993

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142592971848309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.249682871240303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
66.79299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rutinose

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rutinose

$$$$