71464726
  -OEChem-05112417032D

 55 57  0     0  0  0  0  0  0999 V2000
    2.5000    0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.2321    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    0.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -1.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100   -1.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030    2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    3.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  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 29  1  0  0  0  0
  3 31  1  0  0  0  0
  4 29  2  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 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 20  2  0  0  0  0
 12 35  1  0  0  0  0
 13 21  2  0  0  0  0
 13 36  1  0  0  0  0
 14 22  2  0  0  0  0
 14 37  1  0  0  0  0
 15 26  2  3  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  2  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 18 42  1  0  0  0  0
 19 25  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
71464726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgwAAAAADACE0AKyCIAABCCMAiDSCAACAAAgAAAIiAEAAMgIJCKAMRCAMAAggAAIqYcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4Z)-5-methanethioyl-6-methoxy-1-methylene-6-oxo-hexa-2,4-dienyl]-triphenyl-phosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(5Z)-6-methanethioyl-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(5<I>Z</I>)-6-methanethioyl-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium

> <PUBCHEM_IUPAC_NAME>
[(5Z)-6-methanethioyl-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(5Z)-6-methanethioyl-7-methoxy-7-oxidanylidene-hepta-1,3,5-trien-2-yl]-triphenyl-phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(4Z)-6-keto-6-methoxy-1-methylene-5-thioformyl-hexa-2,4-dienyl]-triphenyl-phosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24O2PS/c1-22(13-12-14-23(21-31)27(28)29-2)30(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26/h3-21H,1H2,2H3/q+1/b13-12?,23-14+

> <PUBCHEM_IUPAC_INCHIKEY>
QQBZGPKUYFBDMI-IPZCUQPRSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
443.12346318

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24O2PS+

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(=CC=CC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)/C(=C/C=CC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/C=S

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.12346318

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
13  21  8
14  22  8
15  26  1
17  23  8
18  24  8
19  25  8
20  23  8
21  24  8
22  25  8
5  12  8
5  9  8
6  10  8
6  13  8
7  11  8
7  14  8
9  17  8

$$$$