70553929
  -OEChem-05062403112D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70553929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJjKENRqCeCCkwBEIuIeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxyphenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-p-phenetylacrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O3/c1-3-14-10-6-4-9(5-7-10)8(2)11(12)13/h4-7H,2-3H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
UKPTVSUAZBIUSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
192.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
192.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C(=C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C(=C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.078644241

> <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>
0

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

$$$$