Mrv1572004191602492D          

 31 20  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.4179    1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.4179   -1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4179   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0107    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4179   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5929   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3   5  -1   6  -1  10  -1  11  -1
M  CHG  8  15  -1  16  -1  20  -1  21  -1  25  -1  26  -1  30  -1  31  -1
M  END
> <DATABASE_ID>
CHEM009863

> <DATABASE_NAME>
chemdb

> <SMILES>
[OH-].[OH-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/4Fe.5H2O4S.2H2O/c;;;;5*1-5(2,3)4;;/h;;;;5*(H2,1,2,3,4);2*1H2/q4*+3;;;;;;;/p-12

> <INCHI_KEY>
GDPKWKCLDUOTMP-UHFFFAOYSA-B

> <FORMULA>
Fe4H2O22S5

> <MOLECULAR_WEIGHT>
737.67

> <EXACT_MASS>
737.503872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805278247285028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) ion dihydroxide pentasulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrairon(3+) ion dihydroxide pentasulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iron hydroxide sulfate (Fe4(OH)2(SO4)5)

> <CAS>
1310-45-8

$$$$