68068
  -OEChem-04252406122D

 50 54  0     0  0  0  0  0  0999 V2000
    4.5744    1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365    1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    1.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -2.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    0.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788    4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -1.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 21  2  0  0  0  0
 13 33  1  0  0  0  0
 14 22  2  0  0  0  0
 14 34  1  0  0  0  0
 15 23  1  0  0  0  0
 15 35  1  0  0  0  0
 16 24  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  2  0  0  0  0
 17 37  1  0  0  0  0
 18 26  2  0  0  0  0
 18 38  1  0  0  0  0
 19 27  2  0  0  0  0
 19 39  1  0  0  0  0
 20 28  2  0  0  0  0
 20 40  1  0  0  0  0
 21 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  2  0  0  0  0
 23 43  1  0  0  0  0
 24 30  2  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAQAAAAAwYMGAAAAAAAABVAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAgAAAIiAEAAMgIIDKAFRCAIAAggAAIiQcIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetraphenyl-1-cyclopenta-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H

> <PUBCHEM_IUPAC_INCHIKEY>
PLGPSDNOLCVGSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
384.151415257

> <PUBCHEM_MOLECULAR_FORMULA>
C29H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.151415257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

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

$$$$