70137638
  -OEChem-04182401332D

 54 56  0     0  0  0  0  0  0999 V2000
    9.5123    6.2465    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.9764    6.2465    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135    4.3354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.7552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778    5.8240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    2.0219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    8.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992    7.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    7.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    3.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    2.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    4.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    6.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    7.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    6.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783    5.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    5.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3783    4.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    4.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635    9.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443    3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    3.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    3.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    5.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    2.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    6.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274    6.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8414    4.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6473    4.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    9.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    9.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    9.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7813    7.5565    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 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  8 28  1  0  0  0  0
  8 35  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 36  3  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  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 36  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70137638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBkAwAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHwYoCAAADA7H2C6zz4IABgi4BiTSfACiEAFgLxATiBgMbogIpiKjm5OEcARkxhEo2A+QwAAOIABAACAAAIBAAIAAQAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]acetic acid methyl ester;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3,5-diiodobenzonitrile;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-diiodobenzonitrile;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;methyl 2-[2-chloranyl-4-fluoranyl-5-[(3-oxidanylidene-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-chloro-4-fluoro-5-[(3-keto-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]acetic acid methyl ester;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15ClFN3O3S2.C7H3I2NO/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;8-5-1-4(3-10)2-6(9)7(5)11/h6-7H,2-5,8H2,1H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
HQMJWQMUCNUPHL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
773.85315

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18ClFI2N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
774.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
773.85315

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  12  8
11  19  8
12  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
29  31  8
29  32  8
30  33  8
30  34  8
31  33  8
32  34  8
4  19  8
4  20  8

$$$$