227450
  -OEChem-10112120562D

 41 42  0     0  0  0  0  0  0999 V2000
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227450

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqAcWMl4BULuYfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenyl-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
OCGIXADHTXAPKN-UHFFFAOYSA-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(=C1C(=O)C=CC2=CC=CC=C2)O)OC)OC

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

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
13  14  1
15  16  8
15  17  8
16  21  8
17  22  8
21  23  8
22  23  8
6  7  8
6  8  8
7  11  8
8  9  8
9  10  8

$$$$
