59033960
  -OEChem-04262415422D

 30 26  0     0  0  0  0  0  0999 V2000
    3.7320   -0.8246    0.0000 Zr  0  2  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.6906    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.4981   -1.4674    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378   -1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -1.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127   -1.5239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59033960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAICAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+)

> <PUBCHEM_IUPAC_CAS_NAME>
ethene;(Z)-3-hydroxy-2-butenoic acid ethyl ester;zirconium(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethene;ethyl (<I>Z</I>)-3-hydroxybut-2-enoate;zirconium(2+)

> <PUBCHEM_IUPAC_NAME>
ethene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethene;ethyl (Z)-3-oxidanylbut-2-enoate;zirconium(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene;(Z)-3-hydroxybut-2-enoic acid ethyl ester;zirconium(2+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3.2C2H3.Zr/c1-3-9-6(8)4-5(2)7;2*1-2;/h4,7H,3H2,1-2H3;2*1H,2H2;/q;2*-1;+2/b5-4-;;;

> <PUBCHEM_IUPAC_INCHIKEY>
HEZRECIOCJEINI-OAWHIZORSA-N

> <PUBCHEM_EXACT_MASS>
274.014643

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O3Zr

> <PUBCHEM_MOLECULAR_WEIGHT>
275.46

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)O.C=[CH-].C=[CH-].[Zr+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/C)\O.C=[CH-].C=[CH-].[Zr+2]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.014643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  8  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$