70615821
  -OEChem-04242420032D

 49 50  0     0  0  0  0  0  0999 V2000
   11.1972    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  2  3  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  3  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENR6COWCk4BELqYeIyKCOIAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[3-[4-(1-ethylprop-1-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[1-oxo-3-(4-pent-2-en-3-yloxyphenyl)prop-2-enyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[3-(4-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[3-(4-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[3-(4-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[3-[4-(1-ethylprop-1-enoxy)phenyl]acryloyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O5/c1-3-17(4-2)27-18-12-9-16(10-13-18)11-14-20(23)19-7-5-6-8-21(19)26-15-22(24)25/h3,5-14H,4,15H2,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MLMUCDDQIHOLMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
366.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC)OC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=CC)OC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  1
11  20  8
12  14  8
13  15  8
16  18  1
19  23  8
20  24  8
23  24  8
6  12  8
6  13  8
7  14  8
7  15  8
8  11  8
8  19  8

$$$$