10062187
  -OEChem-04292400322D

 33 36  0     0  0  0  0  0  0999 V2000
    7.4714   -0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435   -2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    2.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    3.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    2.7469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  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>
10062187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBwAAAGgAAAAAADASgmAIyBIAABECIAqhSgAACCAAkIAAIiAEECMgMJjaMNRqCOWCk4BEIqYeLzvDuwAACAAAQAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-6,10,11-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-6,10,11-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-8,9-dihydro-7<I>H</I>-naphtho[1,2-g][1]benzofuran-6,10,11-trione

> <PUBCHEM_IUPAC_NAME>
1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-6,10,11-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12O4/c1-8-7-21-17-11-6-5-9-10(3-2-4-12(9)18)14(11)16(20)15(19)13(8)17/h5-7H,2-4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YUFZXVOYNSJPSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
280.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=O

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.07355886

> <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  13  8
1  20  8
10  16  8
13  14  8
14  19  8
15  16  8
19  20  8
5  7  8
5  9  8
7  10  8
9  15  8

$$$$
