6446725
  -OEChem-05062420552D

 78 79  0     0  0  0  0  0  0999 V2000
   12.1942    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1942    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7301    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7301    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.7901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.2901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957    8.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    7.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    7.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    8.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297    7.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   10.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   11.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957    9.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557    9.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957   11.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   11.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   10.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   11.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618   10.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6618   11.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297    8.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637    6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8651    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3282    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485    8.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957   12.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7485   12.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928    9.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928   11.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975    9.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1975   11.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    8.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    8.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    6.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    5.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    9.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   10.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    9.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    6.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    7.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    6.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    7.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268    6.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
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  8 43  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 11 40  1  0  0  0  0
 12 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 40  2  0  0  0  0
 17 40  1  0  0  0  0
 17 47  1  0  0  0  0
 17 75  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 32  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  2  0  0  0  0
 32 59  1  0  0  0  0
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 37 42  2  0  0  0  0
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 38 63  1  0  0  0  0
 39 45  1  0  0  0  0
 39 64  1  0  0  0  0
 39 65  1  0  0  0  0
 41 43  2  0  0  0  0
 41 66  1  0  0  0  0
 42 43  1  0  0  0  0
 42 67  1  0  0  0  0
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 44 69  1  0  0  0  0
 44 70  1  0  0  0  0
 45 71  1  0  0  0  0
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 45 73  1  0  0  0  0
 46 74  1  0  0  0  0
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 47 77  1  0  0  0  0
 47 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6446725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
701

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAIHgAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHgIQACAADAegmGYyDsLABRCIQiBCGIACCAAgJQAIiMAOCokMJiKFMxqIMiAkwhEIqAeAwLAOhAABAACZAAAIACIAATIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate;1,2,3,4,5,6-hexachlorocyclohexane;1-naphthyl N-methylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4,5,6-hexachlorocyclohexane;N-methylcarbamic acid 1-naphthalenyl ester;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;1,2,3,4,5,6-hexachlorocyclohexane;naphthalen-1-yl <I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1,2,3,4,5,6-hexachlorocyclohexane;naphthalen-1-yl N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate;1,2,3,4,5,6-hexakis(chloranyl)cyclohexane;naphthalen-1-yl N-methylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4,5,6-hexachlorocyclohexane;N-methylcarbamic acid 1-naphthyl ester;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14Cl3O4P.C12H11NO2.C6H6Cl6/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;7-1-2(8)4(10)6(12)5(11)3(1)9/h5-8H,3-4H2,1-2H3;2-8H,1H3,(H,13,14);1-6H/b12-8+;;

> <PUBCHEM_IUPAC_INCHIKEY>
ITNYVHLKDFAWIV-BPWZRWDXSA-N

> <PUBCHEM_EXACT_MASS>
850.902674

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31Cl9NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
851.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl.CNC(=O)OC1=CC=CC2=CC=CC=C21.C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl.CNC(=O)OC1=CC=CC2=CC=CC=C21.C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
846.908574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
24  27  8
25  28  8
25  29  8
26  30  8
27  32  8
28  31  8
29  33  8
30  31  8
32  33  8
34  36  8
34  37  8
36  41  8
37  42  8
41  43  8
42  43  8

$$$$