Mrv0541 02011302212D          

 19 20  0  0  0  0            999 V2000
   -2.4161    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    3.8303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4161    3.4178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016    3.8303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7016    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    7.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    6.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5746    5.7823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2504    5.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6629    6.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    6.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    6.4968    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 18  1  6  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
M  END
> <DATABASE_ID>
CHEM032227

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
FVPQAMUWCNJRQW-YSBLRUQRSA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.2445

> <EXACT_MASS>
282.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.700051608908026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.221908114998007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.269013899586087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806621168716

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.411699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-O-alpha-D-Xylopyranosyl-L-arabinose

> <CAS>
4119-17-9

$$$$