7899647
  -OEChem-05191322332D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
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 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7899647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGCMgNJzKENR6COyClwBUKqYeI7OzOIAAACAAAAABAAAAQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,5-dimethoxyphenyl) 2-(4-benzoylphenoxy)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-benzoylphenoxy)acetic acid (3,5-dimethoxyphenyl) ester

> <PUBCHEM_IUPAC_NAME>
(3,5-dimethoxyphenyl) 2-(4-benzoylphenoxy)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,5-dimethoxyphenyl) 2-[4-(phenylcarbonyl)phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoylphenoxy)acetic acid (3,5-dimethoxyphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20O6/c1-26-19-12-20(27-2)14-21(13-19)29-22(24)15-28-18-10-8-17(9-11-18)23(25)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
USERPRGBPUFQAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
392.125988

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4013

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)OC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)OC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.125988

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
10  22  8
11  13  8
12  14  8
15  19  8
15  20  8
17  20  8
17  23  8
18  19  8
18  23  8
21  25  8
22  26  8
25  27  8
26  27  8
7  11  8
7  12  8
8  13  8
8  14  8

$$$$