Mrv0541 07301213352D          

 27 24  0  0  0  0            999 V2000
    0.3654    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1679    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001621

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H14O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;

> <INCHI_KEY>
BWHIDISYXGEZJU-UHFFFAOYSA-N

> <FORMULA>
C12H28FeO14

> <MOLECULAR_WEIGHT>
452.187

> <EXACT_MASS>
452.082847737

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.47273018862575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(3-(dihydroxymethyl)pentane-1,1,3,5,5-pentol) iron

> <JCHEM_LOGP>
-3.157412904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.142894692965799

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.130197835632575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7782423417763242

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
38.69129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis(3-(dihydroxymethyl)pentane-1,1,3,5,5-pentol) iron

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21213

> <GENERIC_NAME>
Fe(III)dicitrate

$$$$