69865588
  -OEChem-05102405252D

 26 26  0     0  0  0  0  0  0999 V2000
    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   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   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
    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
    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
    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
    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
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.0473    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
    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
    1.4631   -2.3450    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
    1.4631   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9650    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 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 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>
69865588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAMgIJDKAFRCAYAAkwAEImIeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-prop-2-enylphenyl)-2-propenoic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-allylphenyl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O2/c1-3-4-10-5-7-11(8-6-10)9(2)12(13)14/h3,5-8H,1-2,4H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
FSMNGUDSKVEZHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
188.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
188.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1=CC=C(C=C1)C(=C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1=CC=C(C=C1)C(=C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.083729621

> <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>
3  6  8
3  7  8
5  8  8
5  9  8
6  8  8
7  9  8

$$$$