67858075
  -OEChem-05142407212D

 29 29  0     0  0  0  0  0  0999 V2000
    2.8660    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    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
    4.5981   -1.5600    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
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    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
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3700    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
    6.0010   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    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 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  3  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  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>
67858075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-acetoxy-2-methoxy-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-acetyloxy-2-methoxyphenyl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-acetyloxy-2-methoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-acetyloxy-2-methoxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-acetyloxy-2-methoxy-phenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-acetoxy-2-methoxy-phenyl)acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)11(7-10)16-2/h3-7H,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
YPFXNEUYRMJCSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
236.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
236.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC(=C(C=C1)C=CC(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC(=C(C=C1)C=CC(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.06847348

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  13  1
6  10  8
6  7  8
7  9  8
8  11  8
8  9  8

$$$$