53496906
  -OEChem-05122406392D

 34 34  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0185    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5185    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4446    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.6350    0.9255    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.5611    0.3055    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7915    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.0185    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.9446    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -0.7875    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    7.1350    0.0595    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0611   -0.5605    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  ISO  8  21   2  22   2  23   2  24   2  26   2  27   2  28   2  29   2
M  ISO  2  30   2  31   2
M  END
> <PUBCHEM_COMPOUND_CID>
53496906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAIGEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgJAACABTAagmCIyAIAAARCAQiBCAIACAAAgBQAIiAAACogIJiKBExCAMAAkwAEIiAeAwCAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-bromo-1-(2,4-dichlorophenyl)vinyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid [(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate

> <PUBCHEM_IUPAC_NAME>
[(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-bromanyl-1-(2,4-dichlorophenyl)ethenyl] bis(1,1,2,2,2-pentadeuterioethyl) phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid [(E)-2-bromo-1-(2,4-dichlorophenyl)vinyl] bis(1,1,2,2,2-pentadeuterioethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+/i1D3,2D3,3D2,4D2

> <PUBCHEM_IUPAC_INCHIKEY>
ORDKAVSHIKNMAN-MKROIWPFSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
411.98178

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14BrCl2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
414.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])([2H])OP(=O)(O/C(=C/Br)/C1=C(C=C(C=C1)Cl)Cl)OC([2H])([2H])C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.98178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
10

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
14  18  8
17  19  8
18  19  8
9  13  8
9  14  8

$$$$