70393431
  -OEChem-05122405152D

 39 39  0     1  0  0  0  0  0999 V2000
   10.0021    4.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.6550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    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 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 25  3  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  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 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70393431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAEAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIgCAAADBajmCIyDoAABgCYBiDSCAIiCAAgJQAIiAFGCogNpiKHMx6CeCCkwBELuA+AwCAOICAAIAAIAABAQABAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClO3.C7H3I2NO/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;8-5-1-4(3-10)2-6(9)7(5)11/h3-5,7H,1-2H3,(H,12,13);1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
YSXSFIVHLKCTAS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
584.87008

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClI2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
585.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
90.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.87008

> <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  14  3
11  13  8
12  16  8
13  17  8
16  17  8
19  21  8
19  22  8
20  23  8
20  24  8
21  23  8
22  24  8
9  11  8
9  12  8

$$$$