70136695
  -OEChem-05142414592D

 57 58  0     0  0  0  0  0  0999 V2000
   11.5263    7.9050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.9050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   11.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    8.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   10.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    9.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   10.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067   11.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   12.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   13.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762   12.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    9.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 29  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  2  0  0  0  0
 14 35  1  0  0  0  0
 14 57  1  0  0  0  0
 15 20  1  0  0  0  0
 16 41  3  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 55  1  0  0  0  0
 40 56  1  0  0  0  0
M  CHG  2  11  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
70136695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
804

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PYAEAwAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIkCAAADA6jmDIyzoAQRgCZBiTSSwKiCAAkJ0AoiAFGb8oNpjuHt5+CeaDmwBEK+c/6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-ethoxy-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (2-ethoxy-2-oxoethyl) ester;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;(2-ethoxy-2-oxidanylidene-ethyl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-ethyl) ester;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClF3NO7.C7H3I2NO/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11/h3-8H,2,9H2,1H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
BQNPTHDLXIHLCE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
817.86367

> <PUBCHEM_MOLECULAR_FORMULA>
C25H16ClF3I2N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
818.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
817.86367

> <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>
0

> <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>
17  19  8
17  20  8
18  19  8
18  22  8
20  23  8
21  25  8
21  26  8
22  23  8
24  27  8
24  28  8
25  27  8
26  28  8
35  37  8
35  38  8
36  39  8
36  40  8
37  39  8
38  40  8

$$$$