15511896
  -OEChem-07152006042D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3580   -0.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8014   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3881   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474   -1.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506   -0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    3.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    2.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -3.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844   -3.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 25  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
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 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15511896

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAGgAAAAAADASAmAMyDoAABACIAqBSAAICCAAkIAAAiAFGiMgdJzaENR6iOWKl4BUOqQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O10/c1-24-11-7-10(8-12-16(11)31-9-30-12)15-19(26-3)14(23)13-17(25-2)20(27-4)22(29-6)21(28-5)18(13)32-15/h7-8H,9H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
LWKSKTDPPVFJNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
446.121297

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22O10

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.121297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1  12  8
1  13  8
11  12  8
11  16  8
11  17  8
12  18  8
13  15  8
14  21  8
14  24  8
15  17  8
16  19  8
18  20  8
19  20  8
21  22  8
22  23  8
23  25  8
24  25  8

$$$$
