70247941
  -OEChem-04192401112D

 38 39  0     0  0  0  0  0  0999 V2000
    5.4641   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70247941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGiMgNJjKENR6COSKkwBELqYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-acetyl-2-benzyloxy-phenoxy)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-acetyl-2-phenylmethoxyphenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-acetyl-2-phenylmethoxyphenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(5-acetyl-2-phenylmethoxyphenoxy)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-ethanoyl-2-phenylmethoxy-phenoxy)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-acetyl-2-benzoxy-phenoxy)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-12(18)14-7-8-15(16(9-14)22-11-17(19)20)21-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WFXSOPKLHCNORH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  13  8
14  17  8
15  18  8
17  20  8
18  20  8
6  12  8
6  7  8
7  10  8
9  10  8
9  13  8

$$$$