70135487
  -OEChem-04252413032D

 45 46  0     0  0  0  0  0  0999 V2000
    8.0622    5.9050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.9050    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
    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
    9.7942    6.9050    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    1.9050    0.0000 N   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
    4.3301    4.0000    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
    2.5981    7.0000    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
    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    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    1.0000    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
    9.7942    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9050    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
    2.9272    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
    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
    8.3913    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 44  1  0  0  0  0
  9 28  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 29  1  0  0  0  0
 12 45  1  0  0  0  0
 13 20  1  0  0  0  0
 14 35  3  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 42  1  0  0  0  0
 34 43  1  0  0  0  0
M  CHG  2  10  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
70135487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAEAwAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwIkCAAADA6DmDAwzoAQRgCZBiTSSwCiCAAkJ0AoiAEGb8oMpjuHt5uCeaDmwBEI+c/6yDCOIEABIAACCABAgAJAAAQQAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H7ClF3NO5.C7H3I2NO/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;8-5-1-4(3-10)2-6(9)7(5)11/h1-6H,(H,20,21);1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
GRFNOKUKNLAUMF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
731.82689

> <PUBCHEM_MOLECULAR_FORMULA>
C21H10ClF3I2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
732.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
731.82689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
15  19  8
15  25  8
16  21  8
16  22  8
17  23  8
17  24  8
18  19  8
18  20  8
20  26  8
21  23  8
22  24  8
25  26  8
29  31  8
29  32  8
30  33  8
30  34  8
31  33  8
32  34  8

$$$$