70679365
  -OEChem-05231316092D

 56 57  0     0  0  0  0  0  0999 V2000
   11.5263   -5.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042   -1.7131    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 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  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 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  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  END
> <PUBCHEM_COMPOUND_CID>
70679365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGghACCABrASgmAIyBoAABBCAQiBCAIACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqhfAwLAOABABAAAAAAAAIAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-bromanyl-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-bromo-2-(3-octoxybenzyl)oxy-phenyl]phosphonic acid

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
XTZIHTNEICPHNT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
470.085773

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28BrO5P

> <PUBCHEM_MOLECULAR_WEIGHT>
471.321782

> <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>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.085773

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  20  8
17  18  8
17  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$