70615132
  -OEChem-04242410192D

 63 64  0     0  0  0  0  0  0999 V2000
    6.8671   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5 33  1  0  0  0  0
  5 63  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 23  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  3  0  0  0
 17 26  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  3  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  3  0  0  0
 21 28  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJzaENR6COWCl4BULqYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(1-ethylprop-1-enoxy)-2-[3-[2-(1-ethylprop-1-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[1-oxo-3-(2-pent-2-en-3-yloxyphenyl)prop-2-enyl]-5-pent-2-en-3-yloxyphenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-pent-2-en-3-yloxy-2-[3-(2-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[5-pent-2-en-3-yloxy-2-[3-(2-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-pent-2-en-3-yloxy-2-[3-(2-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(1-ethylprop-1-enoxy)-2-[3-[2-(1-ethylprop-1-enoxy)phenyl]acryloyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O6/c1-5-20(6-2)32-22-14-15-23(26(17-22)31-18-27(29)30)24(28)16-13-19-11-9-10-12-25(19)33-21(7-3)8-4/h5,7,9-17H,6,8,18H2,1-4H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
NFUJDTGIPFBOIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
450.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
450.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC)OC1=CC(=C(C=C1)C(=O)C=CC2=CC=CC=C2OC(=CC)CC)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=CC)OC1=CC(=C(C=C1)C(=O)C=CC2=CC=CC=C2OC(=CC)CC)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  22  8
12  14  8
13  23  8
16  27  1
18  19  1
20  29  1
22  24  8
23  25  8
24  25  8
7  12  8
7  8  8
8  11  8
9  11  8
9  14  8

$$$$