6389327
  -OEChem-05142408222D

 34 30  0     1  0  0  0  0  0999 V2000
    3.5954    0.4377    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -0.1487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.0254    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.6106    0.2641    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5465    0.7467    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.4922    2.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -2.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -0.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    0.4377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7141   -1.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9044    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    2.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    1.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    0.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -1.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    0.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241    1.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    1.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  3   5   1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6389327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiOABAAAAQAAAAAAAAAAAAAWLFgAAAAAAAAAAWLAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trioxidanium;cobalt;2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trioxonium;cobalt;2-methylthiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO4S.Co.3H2O/c1-6(5(10)11)7-3(2-12-6)4(8)9;;;;/h3,7H,2H2,1H3,(H,8,9)(H,10,11);;3*1H2/p+3

> <PUBCHEM_IUPAC_INCHIKEY>
OFZSEMMAHKDJJN-UHFFFAOYSA-Q

> <PUBCHEM_EXACT_MASS>
307.013592

> <PUBCHEM_MOLECULAR_FORMULA>
C6H18CoNO7S+3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(NC(CS1)C(=O)O)C(=O)O.[OH3+].[OH3+].[OH3+].[Co]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(NC(CS1)C(=O)O)C(=O)O.[OH3+].[OH3+].[OH3+].[Co]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.013592

> <PUBCHEM_TOTAL_CHARGE>
3

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  10  6
1  3  6
1  4  6
1  5  6
1  6  6
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  3
12  14  3

$$$$