85822756
  -OEChem-04242409492D

 45 47  0     0  0  0  0  0  0999 V2000
    7.6525    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.3008    0.0000 O   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
    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
    8.5185   -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
    5.7128    0.3420    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
    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
    8.5185   -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
    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
    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
    9.0554   -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
    6.2495   -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
    9.0554   -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
    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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  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 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  2  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 33  1  0  0  0  0
 15 21  2  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 35  1  0  0  0  0
 17 23  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  3  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85822756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAIAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGggAAAAACACokAIwCIAABCDIGCDSCAACAAAgAAAIiAAAAIgIICKAERCCIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynyl 2-(triphenyl-lambda5-phosphanylidene)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-triphenylphosphoranylideneacetic acid prop-2-ynyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-ynyl 2-(triphenyl-&lambda;<SUP>5</SUP>-phosphanylidene)acetate

> <PUBCHEM_IUPAC_NAME>
prop-2-ynyl 2-(triphenyl-lambda5-phosphanylidene)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynyl 2-(triphenyl-lambda5-phosphanylidene)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-triphenylphosphoranylideneacetic acid propargyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19O2P/c1-2-18-25-23(24)19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h1,3-17,19H,18H2

> <PUBCHEM_IUPAC_INCHIKEY>
NDVBBCMLDCYCQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
358.11226684

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19O2P

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.11226684

> <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  17  8
11  18  8
12  19  8
13  20  8
15  21  8
16  22  8
17  23  8
18  21  8
19  22  8
20  23  8
4  11  8
4  8  8
5  12  8
5  9  8
6  10  8
6  13  8
8  15  8
9  16  8

$$$$
