Mrv1572010011512402D          

 43 36  0  0  0  0            999 V2000
   -4.2999   -4.2249    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.2999    4.2249    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.2999   -4.2249    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -4.2999    4.2249    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5280    3.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    1.9371    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    0.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    3.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.9371    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -0.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -2.3790    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361   -4.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -3.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -1.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -3.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  3  0  0  0  0
  6  7  1  0  0  0  0
 12  6  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 17  7  1  0  0  0  0
 15  8  3  0  0  0  0
 14 10  3  0  0  0  0
 13 11  3  0  0  0  0
 16 17  3  0  0  0  0
 18 22  3  0  0  0  0
 19 20  1  0  0  0  0
 25 19  3  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  1  0  0  0  0
 30 20  1  0  0  0  0
 28 21  3  0  0  0  0
 27 23  3  0  0  0  0
 26 24  3  0  0  0  0
 29 30  3  0  0  0  0
 31 35  3  0  0  0  0
 32 33  1  0  0  0  0
 38 32  3  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 33  1  0  0  0  0
 37 33  1  0  0  0  0
 43 33  1  0  0  0  0
 41 34  3  0  0  0  0
 40 36  3  0  0  0  0
 39 37  3  0  0  0  0
 42 43  3  0  0  0  0
M  CHG  7   1   3   2   3   3   3   4   3   7  -4  20  -4  33  -4
M  END
> <DATABASE_ID>
DB06783

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3

> <INCHI_KEY>
DNMNDNSFJMUUFM-UHFFFAOYSA-N

> <FORMULA>
C18Fe7N18

> <MOLECULAR_WEIGHT>
859.239

> <EXACT_MASS>
859.599884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
16.917644903430475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) ion tris(hexacyanoirontetrauide)

> <JCHEM_LOGP>
-0.2594000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_POLAR_SURFACE_AREA>
142.73999999999998

> <JCHEM_REFRACTIVITY>
39.9336

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrairon(3+) ion tris(ferrocyanide)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06783

> <SECONDARY_ACCESSION_NUMBERS>
DB09538

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prussian blue

> <SYNONYMS>
Berlin blue; Ferric ferrocyanide; Ferric hexacyanoferrate; Ferric hexacyanoferrate(II); Ferrocin; Iron(III) ferrocyanide; Iron(III) hexacyanoferrate(II); Paris blue; Parisian blue; Prussian blue insoluble

> <PRODUCTS>
Radiogardase

$$$$