Mrv0541 02231216062D          

 12 12  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  5  7  2  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02305

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m1/s1

> <INCHI_KEY>
InChIKey=IAKKJSVSFCTLRY-OJIOTJFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.883301265708342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.8733359183333338

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
176.1241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.261990854992206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2991147355453143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454317706835538

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
36.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S)-4,5,6-trihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-Dehydro-D-Glucuronic Acid

$$$$