Mrv1909 01062021152D          

 21 22  0  0  0  0            999 V2000
    2.0552   -1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8026   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -1.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5170   -0.7468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2315   -1.9843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9460   -0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  1  0  0  0
  9 11  1  0  0  0  0
 12 15  1  1  0  0  0
 13 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  6  0  0  0
 14 12  1  0  0  0  0
 10 14  1  0  0  0  0
 14 17  1  6  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 11  8  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02948

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C(=O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O9/c1-4-9(5(13)2-3-19-4)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h2-3,6-8,10,12,14-16H,1H3,(H,17,18)/t6-,7-,8+,10-,12?/m1/s1

> <INCHI_KEY>
KEZUYCNAJBBRID-YTEAXJJOSA-N

> <FORMULA>
C12H14O9

> <MOLECULAR_WEIGHT>
302.235

> <EXACT_MASS>
302.063782031

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.048969587434883e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.783324870539815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.4344323026666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216514282562871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3072791648744566

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868295904311608

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
66.0027

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxopyran-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02948

> <NAME>
Maltol Glucuronide

$$$$