735755
  -OEChem-11242522372D

 31 31  0     0  0  0  0  0  0999 V2000
    4.5981   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKEMRqAMCIlwBUKuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4,5-trimethoxyphenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

> <PUBCHEM_IUPAC_INCHIKEY>
YTFVRYKNXDADBI-SNAWJCMRSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_SMILES>
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=CC(=CC(=C1OC)OC)C=CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6  10  8
6  11  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
