70639145
  -OEChem-04252421092D

 37 38  0     0  0  0  0  0  0999 V2000
    8.5991    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.9050    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 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  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
M  END
> <PUBCHEM_COMPOUND_CID>
70639145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7LTOYAABCAAIAADAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methyl-phenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methylphenyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methylphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methylphenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-1-[2,4-bis(oxidanyl)phenyl]-3-(3-methoxy-4-methyl-phenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-1-(2,4-dihydroxyphenyl)-3-(3-methoxy-4-methyl-phenyl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O4/c1-11-3-4-12(9-17(11)21-2)5-8-15(19)14-7-6-13(18)10-16(14)20/h3-10,18,20H,1-2H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
FGKVWZVUXYHUQS-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
284.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
284.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8
5  8  8
5  9  8
6  10  8
6  7  8
7  8  8
9  10  8

$$$$