23157948
  -OEChem-05072407192D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23157948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqAMCAkwBEIqYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-5-(4-methoxyphenyl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O3/c1-15-11-8-6-10(7-9-11)4-2-3-5-12(13)14/h2-9H,1H3,(H,13,14)/p-1/b4-2+,5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
UODHHVJEXWSPFU-ZUVMSYQZSA-M

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
203.070819209

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
203.21

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

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

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.070819209

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$