6446892
  -OEChem-04172420522D

 70 71  0     0  0  0  0  0  0999 V2000
    9.0841    6.4030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    6.0369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    4.6709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    5.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    5.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8531    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5851    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5342    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9142    8.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    6.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    7.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    4.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    4.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.2085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    8.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    8.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 41  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 33 57  1  0  0  0  0
 34 39  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 40  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 63  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6446892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIHAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgIAACAADQegmOIyBoAABRCAQiBCAIACCAAgJQAIiAAGCogMJiKFMxqAMCAkwBEIqAeAwPAOpAAAAACBAABIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

> <PUBCHEM_IUPAC_NAME>
[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1-methoxy-4-[2,2,2-tris(chloranyl)-1-(4-methoxyphenyl)ethyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15Cl3O2.C12H14Cl3O4P/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12;1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h3-10,15H,1-2H3;5-8H,3-4H2,1-2H3/b;12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
SSNAAGFYBOZIEE-AMEPUADKSA-N

> <PUBCHEM_EXACT_MASS>
703.980342

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29Cl6O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
705.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl.COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl.COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
701.983292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
15  20  8
16  19  8
16  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  26  8
25  27  8
30  32  8
30  33  8
32  36  8
33  37  8
36  38  8
37  38  8

$$$$