Mrv0541 02011302252D          

 19 20  0  0  0  0            999 V2000
   -4.1328    3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    2.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1328    1.6422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4183    2.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4183    2.8798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7038    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    0.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    5.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    4.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    4.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4663    4.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0538    4.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4663    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    6.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    4.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    3.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    3.2923    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
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  1  0  0  0
 12 19  1  1  0  0  0
  6 19  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM032229

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1

> <INCHI_KEY>
LGQKSQQRKHFMLI-BIDIDBDVSA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.2445

> <EXACT_MASS>
282.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215077924262218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204983173397084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266268780829053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.411699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-beta-D-Xylopyranosyl-L-arabinose

> <CAS>
51755-05-6

$$$$