5469424
  -OEChem-05092413322D

 43 44  0     0  0  0  0  0  0999 V2000
    2.8660   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    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    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    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
    8.0622    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.4050    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
    7.5252    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 24  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5469424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNJjKOMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+

> <PUBCHEM_IUPAC_INCHIKEY>
HJTVQHVGMGKONQ-LUZURFALSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
338.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
79

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  14  8
13  20  8
13  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  10  8
6  7  8
7  9  8
9  12  8

$$$$