100313
  -OEChem-06192203042D

 52 53  0     0  0  0  0  0  0999 V2000
    3.4030   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 21  1  0  0  0  0
  3 52  1  0  0  0  0
  4 22  1  0  0  0  0
  4 50  1  0  0  0  0
  5 23  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  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 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJzaCFRKAcUEl4BUJmQeI6PSOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,6-bis(oxidanyl)phenyl]-9-[3,4-bis(oxidanyl)phenyl]nonan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
HCOZRFYGIFMIEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
358.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
684

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$
