Mrv1652310211602062D          

 21 21  0  0  1  0            999 V2000
    0.3829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7954    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  6  0  0  0
 12 17  1  6  0  0  0
  5 18  1  1  0  0  0
  4 19  1  6  0  0  0
  3 20  1  6  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12767

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+/m0/s1

> <INCHI_KEY>
BYZQBCIYLALLPA-NOPGXMAYSA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.271

> <EXACT_MASS>
312.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.059791999207647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-4.708861266666666

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.530815159626204

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.982500426663417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639020397

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
63.79639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12767

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gaxilose

> <SYNONYMS>
Gaxilosa; Gaxilose

$$$$