54690050
  -OEChem-05142408062D

 39 36  0     0  0  0  0  0  0999 V2000
    8.0622   -0.0600    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (E)-3-hydroxybut-2-enoate;nickel

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-hydroxy-2-butenoic acid ethyl ester;nickel

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>E</I>)-3-hydroxybut-2-enoate;nickel

> <PUBCHEM_IUPAC_NAME>
ethyl (E)-3-hydroxybut-2-enoate;nickel

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (E)-3-oxidanylbut-2-enoate;nickel

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-hydroxybut-2-enoic acid ethyl ester;nickel

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H10O3.Ni/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/b2*5-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
WOBGCSORVIYRIC-WDTNTSJCSA-N

> <PUBCHEM_EXACT_MASS>
318.061330

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20NiO6

> <PUBCHEM_MOLECULAR_WEIGHT>
318.98

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ni]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.[Ni]

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.061330

> <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>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$