57968408
  -OEChem-04252403162D

 17 15  0     0  0  0  0  0  0999 V2000
    4.5981   -0.9400    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    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
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57968408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASAgAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQAAEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O3.Ni/c1-4(6)3-5(7)8-2;/h3,6H,1-2H3;/b4-3-;

> <PUBCHEM_IUPAC_INCHIKEY>
ICEIZLUUTDQLBN-LNKPDPKZSA-N

> <PUBCHEM_EXACT_MASS>
173.982686

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8NiO3

> <PUBCHEM_MOLECULAR_WEIGHT>
174.81

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)OC)O.[Ni]

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.982686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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  3  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$