195226
  -OEChem-04282423182D

 45 47  0     0  0  0  0  0  0999 V2000
    5.4920   -0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865   -2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522   -2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646    0.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -2.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7624   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9926   -1.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1465   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  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 12  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGiMgNJzaENRqCOWKl4BUKqYfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,10-12H,6,9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYSWREVQEJRZIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
340.13107373

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O5

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC(=C(C=C3O2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.13107373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  8  8
10  11  8
10  13  8
10  14  8
11  15  8
12  13  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
8  12  8
9  18  8
9  19  8

$$$$
