31414
  -OEChem-06191319432D

 46 53  0     0  0  0  0  0  0999 V2000
   10.1226   -0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524    1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856   -1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314   -1.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -2.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    2.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5055   -2.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    2.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689   -1.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -3.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    3.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380    1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -4.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513    4.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7380    3.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  2  0  0  0  0
 16 20  1  0  0  0  0
 16 25  2  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  1  0  0  0  0
 19 28  2  0  0  0  0
 20 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 40  1  0  0  0  0
 26 30  1  0  0  0  0
 26 39  1  0  0  0  0
 27 31  1  0  0  0  0
 27 42  1  0  0  0  0
 28 32  1  0  0  0  0
 28 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 32  2  0  0  0  0
 30 43  1  0  0  0  0
 31 46  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAAAAAADASAmAAwAMAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyranthrene-8,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
pyranthrene-8,16-dione

> <PUBCHEM_IUPAC_NAME>
pyranthrene-8,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyranthrene-8,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyranthrene-8,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H

> <PUBCHEM_IUPAC_INCHIKEY>
LLBIOIRWAYBCKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
406.09938

> <PUBCHEM_MOLECULAR_FORMULA>
C30H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.43096

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.09938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
10  15  8
11  22  8
11  24  8
12  21  8
12  23  8
15  19  8
15  26  8
16  20  8
16  25  8
17  22  8
18  21  8
19  24  8
19  28  8
20  23  8
20  27  8
25  29  8
26  30  8
27  31  8
28  32  8
29  31  8
3  4  8
3  6  8
3  8  8
30  32  8
4  5  8
4  7  8
5  12  8
5  9  8
6  10  8
6  11  8
7  13  8
7  18  8
8  14  8
8  17  8
9  14  8
9  16  8

$$$$