70135185
  -OEChem-04252423162D

 55 57  0     0  0  0  0  0  0999 V2000
    8.4424    5.2589    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.9065    5.2589    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    5.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    4.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    6.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    1.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    7.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    5.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084    4.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    4.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0405    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    0.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    3.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    2.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    1.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    2.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    2.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    3.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    7.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    7.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    7.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776    5.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    6.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    6.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715    3.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774    3.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114    6.5689    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 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 29  1  0  0  0  0
  9 55  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 35  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  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 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70135185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAwAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABQAAAHwIgCAAADB6jmCoyzoMABgCYBiVSWAKiCAAhJ0AAiABGb8gOpiPHs5+PeCjmxDnY+Q+Q0AMOIABAAgAACABAAIAEAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-chloro-5-(cyclopentoxy)-2-fluoro-phenyl]-5-isopropylidene-oxazolidine-2,4-dione;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylideneoxazolidine-2,4-dione;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME>
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;3-(4-chloranyl-5-cyclopentyloxy-2-fluoranyl-phenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-chloro-5-(cyclopentoxy)-2-fluoro-phenyl]-5-isopropylidene-oxazolidine-2,4-quinone;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClFNO4.C7H3I2NO/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;8-5-1-4(3-10)2-6(9)7(5)11/h7-8,10H,3-6H2,1-2H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
DFWAKCZWTBDHNP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
723.91342

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20ClFI2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
724.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
99.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
723.91342

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
29  31  8
29  32  8
30  33  8
30  34  8
31  33  8
32  34  8

$$$$