50932797
  -OEChem-05062413402D

 34 30  0     1  0  0  0  0  0999 V2000
    5.7482    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    5.1736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581    3.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    4.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0501    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.5369    5.9801    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.9982    8.4102    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.1668    3.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758    4.2226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3577    4.2226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6668    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    4.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    3.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    3.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    3.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    5.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    5.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1184    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    4.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352    5.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225    3.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    4.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    6.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    8.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    8.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    7.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  3   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
50932797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBiOABAAAAQAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
12  16  3

$$$$