70585251
  -OEChem-05132406542D

 34 34  0     0  0  0  0  0  0999 V2000
    5.3429    5.1200    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    4.4768    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
70585251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAACAADASAmAAyBoAAARCAQiBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methane;(4-methylphenoxy)-oxo-phenoxy-phosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
methane;(4-methylphenoxy)-oxo-phenoxyphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
methane;(4-methylphenoxy)-oxo-phenoxyphosphanium

> <PUBCHEM_IUPAC_NAME>
methane;(4-methylphenoxy)-oxo-phenoxyphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methane;(4-methylphenoxy)-oxidanylidene-phenoxy-phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
keto-(4-methylphenoxy)-phenoxy-phosphonium;methane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O3P.CH4/c1-11-7-9-13(10-8-11)16-17(14)15-12-5-3-2-4-6-12;/h2-10H,1H3;1H4/q+1;

> <PUBCHEM_IUPAC_INCHIKEY>
SWRFHNUXQIJGDJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
263.08370637

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3P+

> <PUBCHEM_MOLECULAR_WEIGHT>
263.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C.CC1=CC=C(C=C1)O[P+](=O)OC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C.CC1=CC=C(C=C1)O[P+](=O)OC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.08370637

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
5  7  8
5  8  8
6  10  8
6  9  8
7  9  8
8  10  8

$$$$