182606
  -OEChem-04192409582D

 85 46  0     0  0  0  0  0  0999 V2000
   12.6603    2.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   18.1244    3.5000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.7320    3.2500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.7320    6.2500    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   12.6603    5.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.7320   11.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    9.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3933    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   11.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3933    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244   11.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3933    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3933   10.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603   13.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3923    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8564    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3923    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3923    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   12.6603    1.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   11.7942    2.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   13.5263    2.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   18.9904    4.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    2.2500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   17.2583    4.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   18.1244    2.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    6.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    6.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   11.7942    5.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    3.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    6.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   13.5263    5.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2690   12.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   12.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    9.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1972    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6613    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5874    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9303    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8564    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   12.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   12.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1972   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9303    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8564    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6613   11.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5874   11.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9303    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8564    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9303   10.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8564   10.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1972   13.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233   13.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6613    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5874    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 17 76  1  0  0  0  0
 17 77  1  0  0  0  0
 18 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 80  1  0  0  0  0
 19 81  1  0  0  0  0
 20 82  1  0  0  0  0
 20 83  1  0  0  0  0
 21 84  1  0  0  0  0
 21 85  1  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
 26 44  3  0  0  0  0
 27 45  3  0  0  0  0
 28 46  3  0  0  0  0
 29 47  3  0  0  0  0
 30 48  3  0  0  0  0
 31 49  3  0  0  0  0
 32 50  3  0  0  0  0
 33 51  3  0  0  0  0
 34 52  3  0  0  0  0
 35 53  3  0  0  0  0
 36 54  3  0  0  0  0
 37 55  3  0  0  0  0
 38 56  3  0  0  0  0
 39 57  3  0  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3   5   2   6   2   7   2  40  -1
M  CHG  8  41  -1  42  -1  43  -1  44  -1  45  -1  46  -1  47  -1  48  -1
M  CHG  8  49  -1  50  -1  51  -1  52  -1  53  -1  54  -1  55  -1  56  -1
M  CHG  1  57  -1
M  END
> <PUBCHEM_COMPOUND_CID>
182606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
50

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetraferric;triferrous;octadecacyanide;tetradecahydrate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron(2+);iron(3+);octadecacyanide;tetradecahydrate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetraferric;triferrous;octadecacyanide;tetradecahydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/18CN.7Fe.14H2O/c18*1-2;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;;;;;;;;;;14*1H2/q18*-1;3*+2;4*+3;;;;;;;;;;;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
QCXXVLLZJRBDNI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
1111.74779

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28Fe7N18O14

> <PUBCHEM_MOLECULAR_WEIGHT>
1111.4

> <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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
442

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1111.74779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <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>
39

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$