70696972
  -OEChem-05132412192D

 61 62  0     0  0  0  0  0  0999 V2000
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 25  1  0  0  0  0
  7 61  1  0  0  0  0
  8 26  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
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 29 47  1  0  0  0  0
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 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70696972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAAGCMgMJyKEMRqAMCAlwBUIuYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E,4Z,6E)-5-hydroxy-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,4,6-trien-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1E,4Z,6E)-5-hydroxy-1,7-bis(2,4,6-trimethoxyphenyl)-3-hepta-1,4,6-trienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>,4<I>Z</I>,6<I>E</I>)-5-hydroxy-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,4,6-trien-3-one

> <PUBCHEM_IUPAC_NAME>
(1E,4Z,6E)-5-hydroxy-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,4,6-trien-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E,4Z,6E)-5-oxidanyl-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,4,6-trien-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,4Z,6E)-5-hydroxy-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,4,6-trien-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O8/c1-28-18-12-22(30-3)20(23(13-18)31-4)9-7-16(26)11-17(27)8-10-21-24(32-5)14-19(29-2)15-25(21)33-6/h7-15,26H,1-6H3/b9-7+,10-8+,16-11-

> <PUBCHEM_IUPAC_INCHIKEY>
HAHQCHOIJVSXKO-OTUZTYJSSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
456.17841785

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O8

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C(=C1)OC)C=CC(=CC(=O)C=CC2=C(C=C(C=C2OC)OC)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C(=C1)OC)/C=C/C(=C/C(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)/O)OC

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.17841785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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  13  8
10  14  8
11  16  8
12  17  8
13  19  8
14  20  8
15  16  8
15  17  8
18  19  8
18  20  8
9  11  8
9  12  8

$$$$