54721127
  -OEChem-04272401072D

 39 36  0     0  0  0  0  0  0999 V2000
    6.8671    1.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  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 16  2  3  0  0  0
 14 30  1  0  0  0  0
 15 17  2  3  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54721127

> <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>
AAADceBwOAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
copper;ethyl 3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
copper;3-hydroxy-2-butenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper;ethyl 3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_NAME>
copper;ethyl 3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;ethyl 3-oxidanylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
copper;3-hydroxybut-2-enoic acid ethyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
PHEOPLDBPSLALW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
323.055585

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20CuO6

> <PUBCHEM_MOLECULAR_WEIGHT>
323.83

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Cu]

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.055585

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  4  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  1
15  17  1

$$$$