70135332
  -OEChem-04232408202D

 54 55  0     0  0  0  0  0  0999 V2000
   11.8635    5.1742    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.3994    5.1742    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    5.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    4.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    4.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    1.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    5.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    5.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975    4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2655    4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975    3.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2655    3.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    7.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    7.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    6.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    6.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    7.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    7.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    6.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5344    3.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    3.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    6.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  8 27  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 33  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70135332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAwAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgIoCAAADh6jmCIyzoIABgC4BiRiWACyDAAhJ0ASiAAmb4gMpiPHs5vOeCjmzBlI+A+Q0AMOICBAAgCACBBAQIAEAQAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-<I>tert</I>-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-tert-butyl-1,3,4-oxadiazol-2-one;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18Cl2N2O3.C7H3I2NO/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;8-5-1-4(3-10)2-6(9)7(5)11/h6-8H,1-5H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
QXJSOCAZUNYDSK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
714.89986

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21Cl2I2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
716.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
714.89986

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  13  8
17  19  8
17  21  8
19  20  8
20  23  8
21  24  8
23  24  8
27  29  8
27  30  8
28  31  8
28  32  8
29  31  8
30  32  8
5  13  8
5  18  8
9  10  8
9  18  8

$$$$