Mrv0541 02241212542D          

 21 22  0  0  0  0            999 V2000
   -3.9777    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9777   -1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632   -0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2632    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5487    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5487    2.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632    2.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2632    1.7089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8343    1.7089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8343    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4066   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
 11  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  1  0  0  0
  4 15  1  1  0  0  0
  5 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 10 20  1  1  0  0  0
  9 21  1  6  0  0  0
  8  7  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM025583

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1

> <INCHI_KEY>
ZTUXXEBTGKCWOB-WUIKSKAOSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.433444024912536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-4.922510355666667

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.503648812555863

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.997401423126076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662053834

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
62.225799999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-(beta-L-Arabinopyranosyl)-myoinositol

$$$$