Mrv0541 02241220062D          

 14 12  0  0  0  0            999 V2000
   -0.7135    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    1.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -0.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.0820    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653    1.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -0.0531    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  9  1  0  0  0  0
  3  4  3  0  0  0  0
  3  9  1  0  0  0  0
  5  6  3  0  0  0  0
  5  9  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  3  0  0  0  0
M  CHG  1  14   2
M  END
> <DATABASE_ID>
CHEM033624

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/6CN.Ca.Fe/c6*1-2;;/q;;;;;;+2;

> <INCHI_KEY>
DZJGEGDKTGBFDK-UHFFFAOYSA-N

> <FORMULA>
C6CaFeN6

> <MOLECULAR_WEIGHT>
252.027

> <EXACT_MASS>
251.915977318

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.917644903430478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium ironhexacarbonitrile

> <JCHEM_LOGP>
-0.2594000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
142.73999999999998

> <JCHEM_REFRACTIVITY>
39.9336

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium prussian blue

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calcium ferrocyanide

$$$$