2724251
  -OEChem-05191312442D

 43 18  0     0  0  0  0  0  0999 V2000
    1.7320    4.4142    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    7.2254    1.7071    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    7.1712    7.1213    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    5.7418    2.8626    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    5.7570    7.1213    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.1712    5.7071    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.2254    0.2929    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    8.9866    7.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    6.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6195    8.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    8.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    2.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    3.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    2.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    1.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.5182    2.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.9325    2.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    6.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    7.8284    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.8783    7.8284    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641    6.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.8783    6.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.1674    7.2085    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.5182    1.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.9325    1.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.1913    1.9659    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.9142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    3.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9142    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  8 34  3  0  0  0  0
  9 33  3  0  0  0  0
 10 32  3  0  0  0  0
 11 31  3  0  0  0  0
 12 30  3  0  0  0  0
 13 29  3  0  0  0  0
 14 28  3  0  0  0  0
 15 27  3  0  0  0  0
 16 26  3  0  0  0  0
 17 35  3  0  0  0  0
 18 36  3  0  0  0  0
 19 37  3  0  0  0  0
 20 38  3  0  0  0  0
 21 39  3  0  0  0  0
 22 40  3  0  0  0  0
 23 41  3  0  0  0  0
 24 42  3  0  0  0  0
 25 43  3  0  0  0  0
M  CHG  8   1   2   2   2   3   2   4   3   5   3   6   3   7   3  26  -1
M  CHG  8  27  -1  28  -1  29  -1  30  -1  31  -1  32  -1  33  -1  34  -1
M  CHG  8  35  -1  36  -1  37  -1  38  -1  39  -1  40  -1  41  -1  42  -1
M  CHG  1  43  -1
M  END
> <PUBCHEM_COMPOUND_CID>
2724251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
36

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQB7wAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetraferric;triferrous;octadecacyanide

> <PUBCHEM_IUPAC_CAS_NAME>
iron(2+);iron(3+);octadecacyanide

> <PUBCHEM_IUPAC_NAME>
iron(2+);iron(3+);octadecacyanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(2+);iron(3+);octadecacyanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetraferric;triferrous;octadecacyanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3

> <PUBCHEM_IUPAC_INCHIKEY>
DCYOBGZUOMKFPA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
859.599895

> <PUBCHEM_MOLECULAR_FORMULA>
C18Fe7N18

> <PUBCHEM_MOLECULAR_WEIGHT>
859.2282

> <PUBCHEM_OPENEYE_CAN_SMILES>
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
428

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
859.599895

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
25

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
1  38  6
1  39  6
1  40  6
1  41  6
1  42  6
1  43  6
2  26  6
2  27  6
2  28  6
2  35  6
2  36  6
2  37  6
3  29  6
3  30  6
3  31  6
3  32  6
3  33  6
3  34  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$