70564320
  -OEChem-04202409442D

 28 28  0     1  0  0  0  0  0999 V2000
    4.3660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    0.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70564320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2-phenyl-but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2-phenyl-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2-phenylbut-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2-phenylbut-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2-phenyl-but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2-phenyl-but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h3,5-9H,1,4H2,2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
RKULNKISTSUFCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
190.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C=C)(C1=CC=CC=C1)C(=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>
1

> <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>
10  12  8
11  14  8
12  14  8
3  4  3
5  10  8
5  9  8
9  11  8

$$$$