68049
  -OEChem-05072417462D

 47 50  0     0  0  0  0  0  0999 V2000
    4.3191   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6851   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    2.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -0.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2381    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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 32  1  0  0  0  0
 13 19  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  2  0  0  0  0
 15 35  1  0  0  0  0
 16 24  2  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGgAAAAAADgSAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,2,2-tetraphenylethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,2,2-tetraphenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,2,2-tetraphenylethanone

> <PUBCHEM_IUPAC_NAME>
1,2,2,2-tetraphenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,2,2-tetraphenylethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,2,2-tetraphenylethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20O/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H

> <PUBCHEM_IUPAC_INCHIKEY>
CFBBKHROQRFCNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
348.151415257

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.151415257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

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

$$$$