4228108
  -OEChem-06191313132D

 63 68  0     1  0  0  0  0  0999 V2000
    6.1184    3.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487    2.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855   -3.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -3.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423    0.9198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8396    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0977   -2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6583    3.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800   -3.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802    0.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059   -0.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688   -0.1634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -1.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    1.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    3.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8851    3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -3.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1210   -1.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -3.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645    2.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882    3.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0521    3.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448   -3.7735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966   -3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6152   -2.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -2.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 34  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 39  1  0  0  0  0
 17 25  1  0  0  0  0
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 18 26  1  0  0  0  0
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 19 27  2  0  0  0  0
 19 42  1  0  0  0  0
 20 29  1  0  0  0  0
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 21 30  2  0  0  0  0
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 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 29 33  2  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 34  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4228108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8OAAAAAAAAAAAAAAAAAAAAQIAAAAwYMGAAAAQAEABVAAAGgAAAAAADQSAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqAMSAkwBEIqYeIyPCOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3-tris(4-methoxyphenyl)-3H-cyclopenta[a]inden-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-tris(4-methoxyphenyl)-3H-cyclopenta[a]inden-4-one

> <PUBCHEM_IUPAC_NAME>
1,2,3-tris(4-methoxyphenyl)-3H-cyclopenta[a]inden-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3-tris(4-methoxyphenyl)-3H-cyclopenta[a]inden-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3-tris(4-methoxyphenyl)-3H-cyclopent[a]inden-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H26O4/c1-35-23-14-8-20(9-15-23)28-29(21-10-16-24(36-2)17-11-21)31-26-6-4-5-7-27(26)33(34)32(31)30(28)22-12-18-25(37-3)19-13-22/h4-19,30H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QGGJQFULZBLBHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
486.183109

> <PUBCHEM_MOLECULAR_FORMULA>
C33H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.55714

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2C(=C(C3=C2C(=O)C4=CC=CC=C43)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2C(=C(C3=C2C(=O)C4=CC=CC=C43)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.183109

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
12  18  8
12  19  8
13  17  8
14  20  8
14  21  8
15  22  8
15  23  8
16  24  8
17  25  8
18  26  8
19  27  8
20  29  8
21  30  8
22  31  8
23  32  8
24  25  8
26  28  8
27  28  8
29  33  8
30  33  8
31  34  8
32  34  8
5  12  3

$$$$