Mrv1718008251812052D          

 22 24  0  0  0  0            999 V2000
   -1.4169    0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    0.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.3914    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3769    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -0.2767    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.2845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7782    0.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    0.0920    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  0  0  0  0
 10  9  1  0  0  0  0
  7 13  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
  5 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  5  1  0  0  0  0
 14 16  2  0  0  0  0
 10 17  2  0  0  0  0
  3 13  1  0  0  0  0
  5  1  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  2  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  5   5   1   7   1  13  -2  20  -1  22   1
M  END
> <DATABASE_ID>
DB13381

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4

> <INCHI_KEY>
MKWYFZFMAMBPQK-UHFFFAOYSA-J

> <FORMULA>
C10H12FeN2NaO8

> <MOLECULAR_WEIGHT>
367.047

> <EXACT_MASS>
366.984071

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41262434442772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 5-(carboxymethyl)-3,10,13-trioxo-2,11,12-trioxa-5,8lambda5-diaza-1-ferratetracyclo[6.3.3.0^{1,5}.0^{1,8}]tetradecan-5-ium-8-ylium-1,1-diuide

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-1.4751483829434915

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1200290028160724

> <JCHEM_PKA_STRONGEST_BASIC>
-7.018607092039096

> <JCHEM_POLAR_SURFACE_AREA>
119.03

> <JCHEM_REFRACTIVITY>
71.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-(carboxymethyl)-3,10,13-trioxo-2,11,12-trioxa-5,8lambda5-diaza-1-ferratetracyclo[6.3.3.0^{1,5}.0^{1,8}]tetradecan-5-ium-8-ylium-1,1-diuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13381

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sodium feredetate

> <SYNONYMS>
Feredato de sodio; Ferédétate de sodium; Ferric sodium EDTA; Ferric sodium ethylenediaminetetraacetate; Ferrostrane; Ferrostrene; Monosodium ferric EDTA; Natrii feredetas; Sodium feredetate; Sodium ferric EDTA; Sodium iron EDTA; Sodium ironedetate

> <PRODUCTS>
Bal-Care DHA; Bal-Care DHA Essential; Cavan-EC SOD DHA

> <INTERNATIONAL_BRANDS>
Calmosine; Sytron

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