Mrv0541 02241201502D          

 21 22  0  0  1  0            999 V2000
    9.6100   -7.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198   -8.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3106   -9.1242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0204   -9.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7394   -9.1402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7487   -8.3152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0388   -7.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4677   -7.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493   -9.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112  -10.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915   -9.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8910   -8.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112   -6.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6112   -7.4982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8967   -6.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967   -7.9107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1822   -6.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1822   -7.4982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3257   -6.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257   -7.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967   -8.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 16 21  1  1  0  0  0
 18  8  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0011677

> <DATABASE_NAME>
bmdb

> <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-YOUNRWHRSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.2705

> <EXACT_MASS>
312.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.90052802052673

> <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,6R)-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>
62.374199999999995

> <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,6R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011677

> <GENERIC_NAME>
Galactose-beta-1,4-xylose

$$$$