Mrv1652306231722452D          

 11  9  0  0  1  0            999 V2000
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  1  0  0  0
M  CHG  3   5  -1   9  -1  11   2
M  END
> <DATABASE_ID>
DB13639

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.Fe/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1

> <INCHI_KEY>
OHZCFWMJMWFNFP-ZVGUSBNCSA-L

> <FORMULA>
C4H4FeO6

> <MOLECULAR_WEIGHT>
203.915

> <EXACT_MASS>
203.935724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.833469991814491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) ion (2R,3R)-2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72000000000001

> <JCHEM_REFRACTIVITY>
47.88759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) ion (+)-tartrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferrous tartrate

$$$$