5319454
  -OEChem-10112120562D

 51 52  0     1  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    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
    7.7331   -1.0000    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
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    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
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNJjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-1-phenyl-heptan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one

> <PUBCHEM_IUPAC_NAME>
7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-7-(3-methoxy-4-oxidanyl-phenyl)-1-phenyl-heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-1-phenyl-heptan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XYIISUAVSYEQLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
342.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)OC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
11  14  8
13  17  8
14  18  8
15  20  8
15  21  8
17  19  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
5  6  3

$$$$
