5355469
  -OEChem-04252410092D

 41 42  0     0  0  0  0  0  0999 V2000
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-(2,4-dimethoxy-6-oxidanyl-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
CGIBCVBDFUTMPT-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
314.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
314.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
13  16  8
13  17  8
16  19  8
17  20  8
18  19  8
18  20  8
6  7  8
6  8  8
7  9  8
8  12  8
9  10  8

$$$$