42607673
  -OEChem-04282423492D

 39 40  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzKGNRqAcSAlwBUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BRIOVNZRUNCVKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
286.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.12050905

> <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>
0

> <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>
11  15  8
11  16  8
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
6  8  8
6  9  8
8  12  8
9  13  8

$$$$
