11953895
  -OEChem-09272320522D

 21 10  0     0  0  0  0  0  0999 V2000
    4.8059    2.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.9399    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.5000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.9399    2.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.8059    1.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.0739    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 13  3  0  0  0  0
  9 14  3  0  0  0  0
 10 15  3  0  0  0  0
 11 16  3  0  0  0  0
 12 17  3  0  0  0  0
M  CHG  8   1   4   2   1   3   1   7  -1  13  -1  14  -1  15  -1  16  -1
M  CHG  1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
11953895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsDAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAECAAAAAAAAAAAAAAAAAARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;iron(4+);nitroxyl anion;pentacyanide;dihydrate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;iron(4+);nitroxyl anion;pentacyanide;dihydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;iron(4+);nitroxyl anion;pentacyanide;dihydrate

> <PUBCHEM_IUPAC_NAME>
disodium;iron(4+);nitroxyl anion;pentacyanide;dihydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;iron(4+);oxoazanide;pentacyanide;dihydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;iron(4+);nitroxyl anion;pentacyanide;dihydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q5*-1;+4;-1;2*+1;;

> <PUBCHEM_IUPAC_INCHIKEY>
XRKMNJXYOFSTBE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
297.948962

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4FeN6Na2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
297.95

> <PUBCHEM_OPENEYE_CAN_SMILES>
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.948962

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_NONSTANDARDBOND>
1  13  6
1  14  6
1  15  6
1  16  6
1  17  6
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$