5357125
  -OEChem-05181302552D

 53 54  0     0  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    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 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5357125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuYfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-allyloxyphenyl)-1-(2-hydroxy-3,4,5,6-tetramethoxy-phenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(4-prop-2-enoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-prop-2-enoxyphenyl)-1-(2,3,4,5-tetramethoxy-6-oxidanyl-phenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-allyloxyphenyl)-1-(2-hydroxy-3,4,5,6-tetramethoxy-phenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24O7/c1-6-13-29-15-10-7-14(8-11-15)9-12-16(23)17-18(24)20(26-3)22(28-5)21(27-4)19(17)25-2/h6-12,24H,1,13H2,2-5H3/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
UEXIRPCNFGZJCN-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
400.152203

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
400.42176

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C(C(=C1C(=O)C=CC2=CC=C(C=C2)OCC=C)O)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=C(C=C2)OCC=C)O)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.152203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
16  18  8
16  19  8
18  21  8
19  22  8
20  21  8
20  22  8
8  11  8
8  9  8
9  10  8

$$$$