70577505
  -OEChem-04192408212D

 57 58  0     1  0  0  0  0  0999 V2000
    9.7942    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 57  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 24  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70577505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuYeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)propoxy]-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]-3-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28O6/c1-3-8-19-20(12-11-18(16(2)24)23(19)27)28-13-7-14-29-21(15-22(25)26)17-9-5-4-6-10-17/h4-6,9-12,21,27H,3,7-8,13-15H2,1-2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PRCIZDSHCBISGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
400.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC(CC(=O)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC(CC(=O)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
12  19  8
14  22  8
14  23  8
17  18  8
18  20  8
19  20  8
22  26  8
23  27  8
26  28  8
27  28  8
7  16  3
8  12  8
8  17  8

$$$$