68546190
  -OEChem-05072408322D

 30 30  0     0  0  0  0  0  0999 V2000
    2.8660   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    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
    5.4641   -0.6550    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
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    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
    3.1215    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1181    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
    2.3100   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  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 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68546190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqAcCAlwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-2-methoxy-phenyl)pent-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-2-methoxyphenyl)-2-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(4-hydroxy-2-methoxyphenyl)pent-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-2-methoxyphenyl)pent-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(2-methoxy-4-oxidanyl-phenyl)pent-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-2-methoxy-phenyl)pent-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O4/c1-3-8(6-12(14)15)10-5-4-9(13)7-11(10)16-2/h4-7,13H,3H2,1-2H3,(H,14,15)/b8-6+

> <PUBCHEM_IUPAC_INCHIKEY>
SUOJBNLFLXJDQY-SOFGYWHQSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
222.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
222.24

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C\C(=O)O)/C1=C(C=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  14  8
13  14  8
5  8  8
5  9  8
8  11  8
9  13  8

$$$$