57968384
  -OEChem-05032423462D

 26 24  0     1  0  0  0  0  0999 V2000
    4.5981   -1.6900    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
57968384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cobalt;sec-butyl (Z)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
cobalt;(Z)-3-hydroxy-2-butenoic acid butan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butan-2-yl (<I>Z</I>)-3-hydroxybut-2-enoate;cobalt

> <PUBCHEM_IUPAC_NAME>
butan-2-yl (Z)-3-hydroxybut-2-enoate;cobalt

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-2-yl (Z)-3-oxidanylbut-2-enoate;cobalt

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cobalt;(Z)-3-hydroxybut-2-enoic acid sec-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O3.Co/c1-4-7(3)11-8(10)5-6(2)9;/h5,7,9H,4H2,1-3H3;/b6-5-;

> <PUBCHEM_IUPAC_INCHIKEY>
INPQTYKCTNJHMR-YSMBQZINSA-N

> <PUBCHEM_EXACT_MASS>
217.027488

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14CoO3

> <PUBCHEM_MOLECULAR_WEIGHT>
217.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC(=O)C=C(C)O.[Co]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC(=O)/C=C(/C)\O.[Co]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.027488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  6
1  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  3

$$$$