Mrv1902 04221917272D          

 24 25  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  1  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 19  1  0  0  0  0
  7 20  1  1  0  0  0
  8 21  1  6  0  0  0
  9 22  1  6  0  0  0
 10 23  1  1  0  0  0
 12 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02417

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1

> <INCHI_KEY>
WVHAUDNUGBNUDZ-GOVZDWNOSA-N

> <FORMULA>
C12H14O7

> <MOLECULAR_WEIGHT>
270.2354

> <EXACT_MASS>
270.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19251156727905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.27811306099999966

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21682142409573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3626031250011943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68682676137145

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
60.050700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol O-(β-D-glucuronide)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02417

> <NAME>
Phenolic glucuronide

$$$$