70422654
  -OEChem-05112417042D

 68 68  0     0  0  0  0  0  0999 V2000
   10.6221    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221   12.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   15.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   15.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3541   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3541   14.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3541   15.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5440    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   13.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3541   11.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571   12.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571   13.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   16.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    9.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    7.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    8.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 29  1  0  0  0  0
  3 62  1  0  0  0  0
  4 29  2  0  0  0  0
  5 32  1  0  0  0  0
  5 68  1  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  2  0  0  0  0
 19 55  1  0  0  0  0
 20 22  2  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70422654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqCeSCkwBEIuYfKyLCOAQABAAAAAAACAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-decoxyphenoxy)benzoic acid;propionic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-decoxyphenoxy)benzoic acid;propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-decoxyphenoxy)benzoic acid;propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-decoxyphenoxy)benzoic acid;propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-decoxyphenoxy)benzoic acid;propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-decoxyphenoxy)benzoic acid;propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30O4.C3H6O2/c1-2-3-4-5-6-7-8-9-17-26-20-13-15-21(16-14-20)27-22-12-10-11-19(18-22)23(24)25;1-2-3(4)5/h10-16,18H,2-9,17H2,1H3,(H,24,25);2H2,1H3,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
UBYBFPGJTHCOHW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
444.25118886

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36O6

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O.CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O.CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.25118886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$