70674155
  -OEChem-05082403002D

 65 52  0     0  0  0  0  0  0999 V2000
    0.2869    1.9875    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.3608    1.9875    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   20.8090    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2099    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469    2.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1477    1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6129    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    4.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0464    5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9473    8.9750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   17.5464    7.7250    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.9473    6.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1108    6.9875    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   15.6129    2.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0138    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9473    8.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5464    7.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    6.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2110    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3449    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0770    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4789    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9430    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6095    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8124    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2133    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9464    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7435    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6785    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4755    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0793    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8774    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0804    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3415    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5445    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3460    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7469    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    4.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5833    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5095    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    7.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 32  1  0  0  0  0
  3 54  1  0  0  0  0
  4 33  1  0  0  0  0
  4 55  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 20  3  0  0  0  0
 15 21  3  0  0  0  0
 16 22  3  0  0  0  0
 17 23  3  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 30  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 31  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 32  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 33  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  CHG  8   1   2   2   2   5  -1   6  -1  14   1  15   1  16   1  17   1
M  CHG  2  18   1  19   1
M  END
> <PUBCHEM_COMPOUND_CID>
70674155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
91.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfBzvABgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQECAAACADFQASAAAAQQAQBAAAAAwAAAAAAAAAgAAAAAAAAAAIAgAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diferrous;nitridooxonium;5-nitropentane-1-thiol;pentahydrate

> <PUBCHEM_IUPAC_CAS_NAME>
iron(2+);nitrilooxonium;5-nitro-1-pentanethiol;pentahydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;pentahydrate

> <PUBCHEM_IUPAC_NAME>
azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;pentahydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;pentahydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diferrous;nitrilooxonium;5-nitropentane-1-thiol;pentahydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C5H11NO2S.2Fe.4NO.5H2O/c2*7-6(8)4-2-1-3-5-9;;;4*1-2;;;;;/h2*9H,1-5H2;;;;;;;5*1H2/q;;2*+2;4*+1;;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
SPESCSFHVAZZND-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
620.016749

> <PUBCHEM_MOLECULAR_FORMULA>
C10H32Fe2N6O13S2+8

> <PUBCHEM_MOLECULAR_WEIGHT>
620.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC[N+](=O)[O-])CCS.C(CC[N+](=O)[O-])CCS.N#[O+].N#[O+].N#[O+].N#[O+].O.O.O.O.O.[Fe+2].[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC[N+](=O)[O-])CCS.C(CC[N+](=O)[O-])CCS.N#[O+].N#[O+].N#[O+].N#[O+].O.O.O.O.O.[Fe+2].[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
198

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
620.016749

> <PUBCHEM_TOTAL_CHARGE>
8

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$