70476657
  -OEChem-05042418022D

 24 23  0     0  0  0  0  0  0999 V2000
    5.1350    3.5785    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70476657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAACAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqAMCAkwBEIuYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;zinc

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-methoxyphenyl)-2-propenoic acid;zinc

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(4-methoxyphenyl)prop-2-enoic acid;zinc

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;zinc

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;zinc

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-methoxyphenyl)acrylic acid;zinc

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3.Zn/c1-13-9-5-2-8(3-6-9)4-7-10(11)12;/h2-7H,1H3,(H,11,12);/b7-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
MAMSTZKUJXZPGG-KQGICBIGSA-N

> <PUBCHEM_EXACT_MASS>
241.992136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3Zn

> <PUBCHEM_MOLECULAR_WEIGHT>
243.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=CC(=O)O.[Zn]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)O.[Zn]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.992136

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$