58065621
  -OEChem-04192416082D

 41 42  0     0  0  0  0  0  0999 V2000
    3.4030   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58065621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYeKzPDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dihydroxyphenyl)-6-phenyl-hexan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dihydroxyphenyl)-6-phenyl-1-hexanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dihydroxyphenyl)-6-phenylhexan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dihydroxyphenyl)-6-phenylhexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,4-bis(oxidanyl)phenyl]-6-phenyl-hexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dihydroxyphenyl)-6-phenyl-hexan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O3/c19-16(15-11-12-17(20)18(21)13-15)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13,20-21H,2,5-6,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
GXALMJXQQBTTGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
284.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCCC(=O)C2=CC(=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCCC(=O)C2=CC(=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.14124450

> <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  14  8
11  15  8
12  16  8
13  17  8
14  19  8
15  20  8
16  18  8
17  18  8
19  21  8
20  21  8
9  12  8
9  13  8

$$$$