70257865
  -OEChem-05132406252D

 32 32  0     0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  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
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70257865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBEKqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-2-(3-acetylphenoxy)-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(3-acetylphenoxy)-3-methoxy-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-2-(3-acetylphenoxy)-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (E)-2-(3-acetylphenoxy)-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-2-(3-ethanoylphenoxy)-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(3-acetylphenoxy)-3-methoxy-acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O5/c1-9(14)10-5-4-6-11(7-10)18-12(8-16-2)13(15)17-3/h4-8H,1-3H3/b12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
VCYQJMQCZVNKJB-XYOKQWHBSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
250.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
250.25

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

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

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

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

$$$$