70506498
  -OEChem-05132404512D

 28 28  0     1  0  0  0  0  0999 V2000
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  1  0  0  0
  4  8  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 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 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  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>
70506498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-methyl-3-phenyl-pent-4-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-methyl-3-phenyl-4-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-methyl-3-phenylpent-4-enoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-methyl-3-phenylpent-4-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-methyl-3-phenyl-pent-4-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-methyl-3-phenyl-pent-4-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-3-11(9(2)12(13)14)10-7-5-4-6-8-10/h3-9,11H,1H2,2H3,(H,13,14)/t9-,11?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTYMRMGNYRIGTH-FTNKSUMCSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
190.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(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>
1

> <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  13  8
12  13  8
3  7  3
4  6  5
5  10  8
5  9  8
9  11  8

$$$$