164676
  -OEChem-09272320492D

 40 43  0     0  0  0  0  0  0999 V2000
    7.4714   -0.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    2.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.3476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -2.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -3.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -3.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -3.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -3.2649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    0.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3713    2.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    3.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    2.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjBwAAAGgAAAAAADgSgmAIyBIAABECIAqhSgAACCAAkIAAIiAEECMgMJjaMNRqCOWCk4BEIqYeLzvDvwAACAAAQAACAAAYAADAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HYXITZLLTYIPOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
294.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.3

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

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

> <PUBCHEM_CACTVS_TPSA>
47.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
1  21  8
12  14  8
13  15  8
14  15  8
16  18  8
18  20  8
20  21  8
6  13  8
6  8  8
8  12  8

$$$$