70630832
  -OEChem-04242416082D

 28 28  0     0  0  0  0  0  0999 V2000
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-allylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-prop-2-enylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-prop-2-enylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-prop-2-enylphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-prop-2-enylphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-allylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-2-3-10-4-6-11(7-5-10)8-9-12(13)14/h2,4-7H,1,3,8-9H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WWKDNORZNWUOMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
190.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.099379685

> <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  7  8
4  8  8
5  10  8
5  9  8
7  9  8
8  10  8

$$$$