
 CHEMBL159775

 52 54  0  0  0  0  0  0  0  0999 V2000
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    0.3190    1.5304   -0.5402 C   0  0  0  0  0
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   -2.1782   -2.4889   -1.6711 N   0  0  0  0  0
   -1.8367   -3.1066   -3.1910 S   0  0  0  0  0
   -2.2105   -2.0895   -4.1474 O   0  0  0  0  0
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   -2.7090   -5.7118   -2.9321 C   0  0  0  0  0
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   -4.8907   -6.4577   -3.6676 C   0  0  0  0  0
   -5.2097   -5.1627   -4.0791 C   0  0  0  0  0
   -4.2780   -4.1366   -3.9145 C   0  0  0  0  0
   -6.2748   -7.9874   -3.9255 I   0  0  0  0  0
    2.5652    0.6935    0.2470 C   0  0  0  0  0
    3.2127    1.8024    0.4868 N   0  0  0  0  0
    2.3913    2.9143    0.7015 O   0  0  0  0  0
    3.1710    4.1029    0.6139 C   0  0  0  0  0
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    3.9317   -2.7091   -0.7893 C   0  0  0  0  0
    3.0994   -1.5909   -0.7491 C   0  0  0  0  0
   -1.6355    2.1812   -1.1611 H   0  0  0  0  0
    0.7959    2.4040   -0.9750 H   0  0  0  0  0
    0.9819   -1.3787    1.1013 H   0  0  0  0  0
   -2.7716    0.1528   -0.3486 H   0  0  0  0  0
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   -4.5218   -3.1331   -4.2589 H   0  0  0  0  0
    4.2315    3.8821    0.4450 H   0  0  0  0  0
    3.0573    4.6464    1.5565 H   0  0  0  0  0
    2.9967    6.5799   -1.3956 H   0  0  0  0  0
    4.9116    0.1752    1.5031 H   0  0  0  0  0
    5.7449   -3.5681    0.0067 H   0  0  0  0  0
    3.7002   -3.5526   -1.4310 H   0  0  0  0  0
    2.2184   -1.5631   -1.3851 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
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  2  3  1  0  0  0
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  3 20  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL159775

>  <PubChem CID>
44374886

>  <Formula>
C22H20IN3O5S

>  <Molecular Weight>
565.382000

>  <IUPAC Name>
2-[(E)-[[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-pyridin-3-ylmethylidene]amino]oxyacetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)I)C(=NOCC(=O)O)C3=CN=CC=C3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)I)/C(=N\OCC(=O)O)/C3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H20IN3O5S/c23-19-6-8-20(9-7-19)32(29,30)25-12-10-16-3-1-4-17(13-16)22(26-31-15-21(27)28)18-5-2-11-24-14-18/h1-9,11,13-14,25H,10,12,15H2,(H,27,28)/b26-22+

>  <InChI Key>
DQRRRJQMMFHFRI-XTCLZLMSSA-N

