12314390
  -OEChem-04232403372D

 44 47  0     0  0  0  0  0  0999 V2000
    8.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    0.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295   -2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179   -2.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 40  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  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 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12314390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBVAAAGgAACAAADASgmAIyDsAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqCcSMlwBULuQfK6PyO4AADCAAYQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(3,4-dihydroxy-5-methoxy-phenyl)-4,7-dihydroxy-6-methoxy-3H-benzo[f]isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-(3,4-dihydroxy-5-methoxyphenyl)-4,7-dihydroxy-6-methoxy-3H-benzo[f]isobenzofuran-1-one

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

> <PUBCHEM_IUPAC_NAME>
9-(3,4-dihydroxy-5-methoxyphenyl)-4,7-dihydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-9-[3-methoxy-4,5-bis(oxidanyl)phenyl]-4,7-bis(oxidanyl)-3H-benzo[f][2]benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(3,4-dihydroxy-5-methoxy-phenyl)-4,7-dihydroxy-6-methoxy-3H-benz[f]isobenzofuran-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16O8/c1-26-14-6-10-9(5-12(14)21)16(17-11(18(10)23)7-28-20(17)25)8-3-13(22)19(24)15(4-8)27-2/h3-6,21-24H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AHCWQMYLMQJEKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
384.08451746

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16O8

> <PUBCHEM_MOLECULAR_WEIGHT>
384.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)C2=C3C(=C(C4=CC(=C(C=C42)O)OC)O)COC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)C2=C3C(=C(C4=CC(=C(C=C42)O)OC)O)COC3=O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.08451746

> <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
11  14  8
12  13  8
12  18  8
13  14  8
13  19  8
16  22  8
16  23  8
18  21  8
19  20  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
9  10  8
9  12  8

$$$$
