54736402
  -OEChem-04252404082D

 39 36  0     0  0  0  0  0  0999 V2000
    0.0000    3.1800    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    6.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    4.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    5.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    5.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    6.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    6.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    5.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    6.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431    5.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    6.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231    6.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  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>
54736402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <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 (Z)-3-hydroxybut-2-enoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper;ethyl (<I>Z</I>)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_NAME>
copper;ethyl (Z)-3-hydroxybut-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;ethyl (Z)-3-oxidanylbut-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
copper;(Z)-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;/b2*5-4-;

> <PUBCHEM_IUPAC_INCHIKEY>
PHEOPLDBPSLALW-SJGYQHGCSA-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(\O)/C.CCOC(=O)/C=C(\O)/C.[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>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$