70609634
  -OEChem-04202411032D

 52 54  0     0  0  0  0  0  0999 V2000
    8.9282   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6983   -1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7922   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6983    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1903    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1903    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -0.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -2.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -2.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -0.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598   -0.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055   -2.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    0.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7055    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8612   -1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534    1.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564    2.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593   -0.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593    1.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70609634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASgmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJzaENRqCOWCl4BUIqYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-octoxy-3-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-octoxy-3-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-octoxy-3-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-octoxy-3-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-octoxy-3-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-octoxy-3-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26O3/c1-2-3-4-5-6-10-15-25-19-13-14-20-22(16-19)26-17-21(23(20)24)18-11-8-7-9-12-18/h7-9,11-14,16-17H,2-6,10,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DJOMFYCUEWYOCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
350.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.18819469

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
13  14  8
13  17  8
13  18  8
14  15  8
16  17  8
18  19  8
19  21  8
2  14  8
2  21  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$