16760039
  -OEChem-05142405472D

 47 48  0     0  0  0  0  0  0999 V2000
    2.8660   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  2  0  0  0  0
 11 30  1  0  0  0  0
 12 23  2  0  0  0  0
 12 31  1  0  0  0  0
 13 25  2  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNJjKOMRqAcCMkwBELuYeAwDAOIAABAAAIQABAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E,6E)-1-(3-hydroxy-2-methoxy-phenyl)-7-(3-hydroxy-4-methoxy-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1E,6E)-1-(3-hydroxy-2-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>,6<I>E</I>)-1-(3-hydroxy-2-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_NAME>
(1E,6E)-1-(3-hydroxy-2-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E,6E)-1-(2-methoxy-3-oxidanyl-phenyl)-7-(4-methoxy-3-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,6E)-1-(3-hydroxy-2-methoxy-phenyl)-7-(3-hydroxy-4-methoxy-phenyl)hepta-1,6-diene-3,5-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3/b9-6+,10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
VZMSCIKIANDZNI-OAMUUVBCSA-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=C(C=C1)C=CC(=O)CC(=O)C=CC2=C(C(=CC=C2)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=C(C(=CC=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>
12  23  8
13  25  8
14  19  8
15  22  8
17  19  8
17  22  8
23  25  8
7  12  8
7  9  8
8  14  8
8  15  8
9  13  8

$$$$