58773985
  -OEChem-04182422392D

 20 18  0     0  0  0  0  0  0999 V2000
    4.5981   -1.4400    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58773985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
JMZRYPIOVFGNAK-MKWAYWHRSA-N

> <PUBCHEM_EXACT_MASS>
187.998336

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10NiO3

> <PUBCHEM_MOLECULAR_WEIGHT>
188.83

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.998336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$