5318737
  -OEChem-12232304592D

 42 47  0     0  0  0  0  0  0999 V2000
    5.7960    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -2.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    3.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.8236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -3.3943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -3.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0529   -0.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 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
M  END
> <PUBCHEM_COMPOUND_CID>
5318737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASJEgAAwYMAAAAAAAEjBVAAAGgAAAAAADASgmAMyDsAABACIAiDSCAACCAAkIAAIiAEGiMgdJzaENRqiMWIl4BEOqQfK6PyO4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(1,3-benzodioxol-5-yl)-5-methoxy-8<I>H</I>-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_NAME>
9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-isobenzofuro[6,5-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WOELDRZIQLRDQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
378.07395278

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
378.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.07395278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
10  16  8
11  13  8
11  17  8
12  13  8
15  21  8
15  22  8
16  18  8
17  19  8
18  19  8
21  23  8
22  25  8
23  24  8
24  25  8
8  10  8
8  9  8
9  12  8

$$$$
