324062
  -OEChem-06192203042D

 50 51  0     0  0  0  0  0  0999 V2000
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 O   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
    6.0010    0.5000    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
    6.0010   -0.5000    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
    5.1350   -1.0000    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
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    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
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    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
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 49  1  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
324062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BUImQeI6OSOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,6-dihydroxyphenyl)-9-phenyl-nonan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,6-dihydroxyphenyl)-9-phenyl-1-nonanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,6-bis(oxidanyl)phenyl]-9-phenyl-nonan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,6-dihydroxyphenyl)-9-phenyl-nonan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
IAXIHKJASWPASP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
326.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCCCCCC(=O)C2=C(C=CC=C2O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  15  8
12  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  24  8

$$$$
