72200981
  -OEChem-05122408322D

 54 55  0     0  0  0  0  0  0999 V2000
   16.7224   -2.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9904    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9904    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
72200981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGghAACABrASgmAIyBoAABBCAQiBCAIACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqhfAwLAOABABAAAAAAAAIAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-lambda5-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxophosphorane

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-&lambda;<SUP>5</SUP>-phosphane

> <PUBCHEM_IUPAC_NAME>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]-dioxido-oxo-lambda5-phosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-bromanyl-2-[(3-octoxyphenyl)methoxy]phenyl]-bis(oxidanidyl)-oxidanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-bromo-2-(3-octoxybenzyl)oxy-phenyl]-keto-dioxido-phosphorane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
XTZIHTNEICPHNT-UHFFFAOYSA-L

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
468.07012

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26BrO5P-2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)Br)P(=O)([O-])[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCOC1=CC=CC(=C1)COC2=C(C=C(C=C2)Br)P(=O)([O-])[O-]

> <PUBCHEM_CACTVS_TPSA>
81.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.07012

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  18  8
16  19  8
17  18  8
17  21  8
19  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$