Mrv1718003261822472D          

 39 37  0  0  0  0            999 V2000
    2.9314   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0698   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7842   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4987   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9277   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6459   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0735   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566   -1.2375    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    6.3566   -0.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  1  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
  6 17  1  0  0  0  0
 18  7  1  0  0  0  0
  8 19  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 11 22  1  0  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 25  2  1  0  0  0  0
 13 25  1  0  0  0  0
  4 26  1  0  0  0  0
 13 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30  3  1  0  0  0  0
  4 31  1  6  0  0  0
 32  5  1  0  0  0  0
  6 33  1  1  0  0  0
 34  7  1  0  0  0  0
  8 35  1  6  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 11 38  1  1  0  0  0
 13 39  1  1  0  0  0
M  CHG  2  24  -1  27   1
M  END
> <DATABASE_ID>
DB11417

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+].OO.[H]C(O)(CO[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C([H])(O)C([H])(O)C([H])(O)C([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O13.Fe.H2O2/c14-1-4-6(17)8(19)11(22)13(26-4)25-2-3(15)5(16)7(18)9(20)10(21)12(23)24;;1-2/h3-11,13-22H,1-2H2,(H,23,24);;1-2H/q;+1;/p-1/t3?,4-,5?,6-,7?,8+,9?,10?,11-,13+;;/m1../s1

> <INCHI_KEY>
QPUPHFVWBIOERP-MXIFXDQUSA-M

> <FORMULA>
C13H25FeO15

> <MOLECULAR_WEIGHT>
477.173

> <EXACT_MASS>
477.054281

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54185234908165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda1-iron(1+) peroxol 2,3,4,5,6-pentahydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptanoate

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-5.810914898333333

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.084129982060105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.225303061155334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177447283

> <JCHEM_POLAR_SURFACE_AREA>
240.65999999999997

> <JCHEM_REFRACTIVITY>
87.4839

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda1-iron(1+) hydrogen peroxide 2,3,4,5,6-pentahydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11417

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Gleptoferron

> <SYNONYMS>
Gleptoferron; Gleptoferronum

> <INTERNATIONAL_BRANDS>
Gleptosil

$$$$