70495129
  -OEChem-04262416382D

 53 54  0     0  0  0  0  0  0999 V2000
   12.0632    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5 29  1  0  0  0  0
  5 53  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  3  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
70495129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJzaENRqCOWCl4BUIuYeI6KyOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[3-(2-acetyl-3-allyloxy-phenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-[3-(2-acetyl-3-prop-2-enoxyphenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[3-(2-ethanoyl-3-prop-2-enoxy-phenoxy)propoxy]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[3-(2-acetyl-3-allyloxy-phenoxy)propoxy]phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O6/c1-3-14-28-20-6-4-7-21(23(20)17(2)24)29-16-5-15-27-19-11-8-18(9-12-19)10-13-22(25)26/h3-4,6-13H,1,5,14-16H2,2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ANTDXOFRLSZZPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
396.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C=CC=C1OCC=C)OCCCOC2=CC=C(C=C2)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C=CC=C1OCC=C)OCCCOC2=CC=C(C=C2)C=CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
10  13  8
11  12  8
12  14  8
13  16  8
14  16  8
15  18  8
15  19  8
18  21  8
19  22  8
20  21  8
20  22  8
25  27  1

$$$$