54679298
  -OEChem-04172422192D

 40 41  0     0  0  0  0  0  0999 V2000
    8.0622    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAqDSCAACCAAgIAAIiAEGiMgNJzaOMRqCcCMl4BULuQeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[(E)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enylidene]-6-methyl-pyran-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[(E)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[(<I>E</I>)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[(E)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)-1-oxidanyl-prop-2-enylidene]-6-methyl-pyran-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[(E)-1-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enylidene]-6-methyl-pyran-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O7/c1-9-6-12(19)15(17(21)24-9)11(18)5-4-10-7-13(22-2)16(20)14(8-10)23-3/h4-8,18,20H,1-3H3/b5-4+,15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
ANTDONGDPORXMP-WEPZFIBGSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
332.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
332.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(=C(C=CC2=CC(=C(C(=C2)OC)O)OC)O)C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)/C(=C(/C=C/C2=CC(=C(C(=C2)OC)O)OC)\O)/C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  13  8
12  13  8
8  10  8
8  9  8
9  12  8

$$$$