
 CHEMBL480808

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.0667    1.8874   -1.8957 C   0  0  0  0  0
    2.8210    2.7781   -2.9378 C   0  0  0  0  0
    1.5204    2.8342   -3.4459 C   0  0  0  0  0
    0.4692    2.0619   -2.9379 C   0  0  0  0  0
    0.7177    1.2312   -1.8151 C   0  0  0  0  0
    2.0378    1.1268   -1.3443 C   0  0  0  0  0
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   -1.7593   -1.1935    1.3289 O   0  0  0  0  0
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   -4.3577    2.3461    1.2333 O   0  0  0  0  0
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   -5.9555   -1.4273   -1.1824 C   0  0  0  0  0
   -4.4609   -0.6821   -0.9165 S   0  0  0  0  0
   -6.1743   -2.3479   -2.6179 Cl  0  0  0  0  0
   -8.4793   -1.7426   -0.1190 Cl  0  0  0  0  0
   -0.6608    2.3409   -3.7675 C   0  0  0  0  0
   -0.2944    3.2989   -4.6944 C   0  0  0  0  0
    1.0228    3.5990   -4.4766 N   0  0  0  0  0
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   -3.7392    3.5916   -4.6498 N   0  0  0  0  0
    4.0764    1.7891   -1.5021 H   0  0  0  0  0
    3.6224    3.3817   -3.3526 H   0  0  0  0  0
    2.2992    0.4455   -0.5394 H   0  0  0  0  0
    0.3793    0.8343    0.7029 H   0  0  0  0  0
    0.4017   -0.8458    0.0593 H   0  0  0  0  0
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    1.5690    4.2631   -5.0108 H   0  0  0  0  0
   -4.8663    2.8753   -7.4656 H   0  0  0  0  0
   -3.6211    4.2180   -3.8599 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
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  5  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL480808

>  <PubChem CID>
44570153

>  <Formula>
C16H11Cl2N5O6S3

>  <Molecular Weight>
536.373000

>  <IUPAC Name>
N-(4,5-dichlorothiophen-2-yl)sulfonyl-2-[[3-(1H-1,2,4-triazol-5-ylsulfonyl)-1H-indol-4-yl]oxy]acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC2=C(C(=C1)OCC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)C(=CN2)S(=O)(=O)C4=NC=NN4

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)OCC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)C(=CN2)S(=O)(=O)C4=NC=NN4

>  <InChI Std. ID>
InChI=1S/C16H11Cl2N5O6S3/c17-8-4-13(30-15(8)18)32(27,28)23-12(24)6-29-10-3-1-2-9-14(10)11(5-19-9)31(25,26)16-20-7-21-22-16/h1-5,7,19H,6H2,(H,23,24)(H,20,21,22)

>  <InChI Key>
CBIXUBXNOLLGBV-UHFFFAOYSA-N

