131719442
  -OEChem-04242409482D

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    7.6525    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    1.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1525   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1525    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -0.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2725   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    0.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  2  0  0  0  0
 10 31  1  0  0  0  0
 11 19  2  0  0  0  0
 11 32  1  0  0  0  0
 12 20  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  2  0  0  0  0
 15 36  1  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 23  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  3  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131719442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAIAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGggAAAAACASIkAAwAIAAACDIGKBSAAgCAAAgAAAIiAEAAIgIIDKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(triphenyl-lambda5-phosphanylidene)hex-5-yn-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-triphenylphosphoranylidene-5-hexyn-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(triphenyl-&lambda;<SUP>5</SUP>-phosphanylidene)hex-5-yn-2-one

> <PUBCHEM_IUPAC_NAME>
1-(triphenyl-lambda5-phosphanylidene)hex-5-yn-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(triphenyl-lambda5-phosphanylidene)hex-5-yn-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-triphenylphosphoranylidenehex-5-yn-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21OP/c1-2-3-13-21(25)20-26(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h1,4-12,14-20H,3,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
GZOJNGHPVJJRIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
356.133002287

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21OP

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.133002287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
11  19  8
12  20  8
15  21  8
16  22  8
17  23  8
18  21  8
19  22  8
20  23  8
3  10  8
3  7  8
4  11  8
4  8  8
5  12  8
5  9  8
7  15  8
8  16  8
9  17  8

$$$$
