879093
  -OEChem-05032421272D

 33 35  0     0  0  0  0  0  0999 V2000
    6.4783   -1.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -0.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575    2.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    2.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845    1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288    3.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
879093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjBwAAAGgAAAAAADASgmAIyDIAABECIAqDSCAICCAAkIAAIiAFECMgMJzaMNR6COWCl4BEIqYfLzvDugAAAAAAQAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-methyl-4,9-dioxo-benzo[f]benzofuran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-methyl-4,9-bis(oxidanylidene)benzo[f][1]benzofuran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,9-diketo-2-methyl-benzo[f]benzofuran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5/c1-3-20-16(19)11-8(2)21-15-12(11)13(17)9-6-4-5-7-10(9)14(15)18/h4-7H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HMFXUSUJCQTNPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
284.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
284.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(OC2=C1C(=O)C3=CC=CC=C3C2=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(OC2=C1C(=O)C3=CC=CC=C3C2=O)C

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  7  8
10  15  8
14  18  8
15  19  8
18  19  8
6  7  8
6  8  8
8  12  8
9  10  8
9  14  8

$$$$