26710
 OpenBabel05082101102D

 37 33  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
26710

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
54.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAABwAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAQAAAAAAAAAAAQCAAMAAAAEAAAAAAAAAAAAAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ferric;N,N-dimethylcarbamodithioate

>  <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethylcarbamodithioate;iron(3+)

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethylcarbamodithioate;iron(3+)

>  <PUBCHEM_IUPAC_NAME>
N,N-dimethylcarbamodithioate;iron(3+)

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethylcarbamodithioate;iron(3+)

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferric;N,N-dimethylcarbamodithioate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3

>  <PUBCHEM_IUPAC_INCHIKEY>
WHDGWKAJBYRJJL-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
415.917435

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18FeN3S6

>  <PUBCHEM_MOLECULAR_WEIGHT>
416.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]

>  <PUBCHEM_CACTVS_TPSA>
109

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.917435

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
