54694336
  -OEChem-05092409202D

 38 39  0     0  0  0  0  0  0999 V2000
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   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
    3.7320   -1.5000    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
    3.7320   -0.5000    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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   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
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    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
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    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
    3.7320   -4.5000    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
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6200    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
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAgIAAIiAEGCMgMJjaMMRqCOCCk4BEIuQeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[(E)-3-(4-ethoxyphenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[(<I>E</I>)-3-(4-ethoxyphenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[(E)-3-(4-ethoxyphenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-3-21-13-7-4-12(5-8-13)6-9-14(18)16-15(19)10-11(2)22-17(16)20/h4-10,18H,3H2,1-2H3/b9-6+,16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
XTWKUOLGNJURIX-GQPVYMKNSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C=CC(=C2C(=O)C=C(OC2=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)/C=C/C(=C\2/C(=O)C=C(OC2=O)C)/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>
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  13  8
11  14  8
6  10  8
6  11  8
8  13  8
8  14  8

$$$$