16211033
  -OEChem-06191316182D

 49 50  0     0  0  0  0  0  0999 V2000
    3.7532    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    6.1200    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    2.1807    5.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    7.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    5.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3864    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    6.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    5.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    6.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    5.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    5.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    6.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    7.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    4.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    7.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    6.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    6.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    5.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    5.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 13 33  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 16 24  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
16211033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAIEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGggAAAAACACokAIyCIAABCCIACDSCAACAAAgAAAIiAAAAIgIICKAERCCIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-ethoxy-2-oxo-ethyl)-triphenyl-phosphonium;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2-ethoxy-2-oxoethyl)-triphenylphosphonium;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2-ethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-ethoxy-2-oxidanylidene-ethyl)-triphenyl-phosphanium;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-ethoxy-2-keto-ethyl)-triphenyl-phosphonium;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22O2P.ClH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;

> <PUBCHEM_IUPAC_INCHIKEY>
DJGHVEPNEJKZBF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
385.112419

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClO2P+

> <PUBCHEM_MOLECULAR_WEIGHT>
385.843582

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.112419

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
11  17  8
12  19  8
13  21  8
14  20  8
16  24  8
17  22  8
18  23  8
19  24  8
20  22  8
21  23  8
6  11  8
6  14  8
7  10  8
7  13  8
8  12  8
8  9  8
9  16  8

$$$$