230748
  -OEChem-11252520082D

 34 38  0     0  0  0  0  0  0999 V2000
    6.1893    2.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373   -2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8151   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581   -0.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -1.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022   -3.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2265    0.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    3.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822   -2.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -2.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4134   -1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
230748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAACBQAAAGgAAAAAADQSAmAAwAIAAAACIAqBSAAACAAAgAAAIiAEAAMgIIDKAERCAIAAggAAIiYcIiMCOgAAAAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
pentacyclo[6.6.6.02,7.09,14.015,20]eicosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentacyclo[6.6.6.0<SUP>2,7</SUP>.0<SUP>9,14</SUP>.0<SUP>15,20</SUP>]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

> <PUBCHEM_IUPAC_NAME>
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentacyclo[6.6.6.02,7.09,14.015,20]eicosa-2(7),4,9,11,13,15,17,19-octaene-3,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12O2/c21-15-9-10-16(22)20-18-12-6-2-1-5-11(12)17(19(15)20)13-7-3-4-8-14(13)18/h1-10,17-18H

> <PUBCHEM_IUPAC_INCHIKEY>
GCHPUOHXXCNSQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
284.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

> <PUBCHEM_SMILES>
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C3C(=O)C=CC5=O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C3C(=O)C=CC5=O

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.083729621

> <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>
10  16  8
13  19  8
14  22  8
15  21  8
16  20  8
19  21  8
20  22  8
7  13  8
7  8  8
8  15  8
9  10  8
9  14  8

$$$$
