969516
  -OEChem-08092309012D

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    5.4641    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5252    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
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  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
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  9 29  1  0  0  0  0
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 21 25  1  0  0  0  0
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 25 39  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
969516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNJjKOMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>,6<I>E</I>)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+

> <PUBCHEM_IUPAC_INCHIKEY>
VFLDPWHFBUODDF-FCXRPNKRSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
368.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O

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

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  12  8
11  13  8
12  18  8
13  19  8
14  22  8
15  23  8
18  22  8
19  23  8
7  10  8
7  14  8
8  11  8
8  15  8

$$$$
