Mrv0541 02011302112D          

 21 22  0  0  0  0            999 V2000
    0.9433    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    4.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2288    3.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    3.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6577    3.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6577    4.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3722    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    4.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6097    5.9360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0222    6.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6097    7.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0222    8.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    5.2215    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  1  0  0  0
  2 10  1  1  0  0  0
 10 11  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
  6 21  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM032206

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/m1/s1

> <INCHI_KEY>
VCTBNHVCBSUQPG-MRRNQDDQSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.317124144844463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-4.073039921666666

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177598478699387

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.262388018006193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639006674

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
62.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-O-beta-D-Galactopyranosyl-D-xylose

> <CAS>
14087-31-1

$$$$