159982
  -OEChem-12232305002D

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    8.7939   -1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073    3.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -2.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477   -2.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1856    3.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673    4.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -3.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
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 14 31  1  0  0  0  0
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 15 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYMAAAAAAAEjBVAAAGgAAAAAADASgmAMyDsAABACIAiDSCAACCAAkIAAIiAEGiMgdJzKENRqiMSIlwBEOqQfK6PyO4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f]isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f]isobenzofuran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3<I>H</I>-benzo[f][2]benzofuran-1-one

> <PUBCHEM_IUPAC_NAME>
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benz[f]isobenzofuran-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANFSXHKDCKWWDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
394.10525291

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18O7

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.10525291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  13  8
11  12  8
11  17  8
12  13  8
12  18  8
15  19  8
15  22  8
17  20  8
18  21  8
19  23  8
20  21  8
22  25  8
23  24  8
24  25  8
8  11  8
8  9  8
9  10  8

$$$$
