21124914
  -OEChem-04252410352D

 29 27  0     1  0  0  0  0  0999 V2000
    8.0622    0.0670    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  CHG  2   1   2   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21124914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGISBAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cobaltous;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
cobalt(2+);3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
cobalt(2+);3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
cobalt(2+);3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cobalt(2+);3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cobaltous;3,5,5-trimethylhexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2.Co/c1-7(5-8(10)11)6-9(2,3)4;/h7H,5-6H2,1-4H3,(H,10,11);/q;+2/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
OTSFZEKCIKRRKN-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
216.056048

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17CoO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
216.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)[O-])CC(C)(C)C.[Co+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)[O-])CC(C)(C)C.[Co+2]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.056048

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  11  3

$$$$