67853879
  -OEChem-05092402482D

 36 36  0     1  0  0  0  0  0999 V2000
    9.4651    4.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 25  3  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67853879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAGAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIgCAAADBajmCIyDoAABgCYBiDSCAIiCAAgJUAIiAFGC4gNpiOHMx6CeCCkwBELuA+AwAAOICAAAACACABAQAAAAQAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenoxy)propanoic acid;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenoxy)propanoic acid;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dichlorophenoxy)propanoic acid;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenoxy)propanoic acid;4-hydroxy-3,5-diiodobenzonitrile

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenoxy)propionic acid;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8Cl2O3.C7H3I2NO/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11;8-5-1-4(3-10)2-6(9)7(5)11/h2-5H,1H3,(H,12,13);1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
NHGSJDNFEFEORL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
604.81546

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11Cl2I2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
606.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
604.81546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  3
11  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8
19  21  8
19  22  8
20  23  8
20  24  8
21  23  8
22  24  8

$$$$