70137944
  -OEChem-04252415082D

 52 53  0     1  0  0  0  0  0999 V2000
    7.1962    7.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    7.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   10.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   10.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
 22  9  1  1  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  1  0  0  0  0
 13 52  1  0  0  0  0
 14 38  3  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 20 27  2  0  0  0  0
 20 41  1  0  0  0  0
 21 27  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 50  1  0  0  0  0
 37 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70137944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAGAwAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIgCAAADBajmDIyDoAABgCYBiDSCAIiCAAkJUAIiAFGC8gNpjOHNx6CeSCkwBELvY/KyDCOICABIAABCABAQAJAAAIQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-oxomethoxy]propanoic acid;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;(2S)-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]carbonyloxypropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropionic acid;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11Cl2F3O5.C7H3I2NO/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;8-5-1-4(3-10)2-6(9)7(5)11/h2-8H,1H3,(H,23,24);1-2,11H/t8-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUHBMVALKVOFBZ-QRPNPIFTSA-N

> <PUBCHEM_EXACT_MASS>
792.82397

> <PUBCHEM_MOLECULAR_FORMULA>
C24H14Cl2F3I2NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
794.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
792.82397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
15  18  8
15  20  8
16  18  8
16  21  8
17  23  8
17  24  8
19  25  8
19  26  8
20  27  8
21  27  8
23  25  8
24  26  8
32  34  8
32  35  8
33  36  8
33  37  8
34  36  8
35  37  8
22  9  5

$$$$