
 CHEMBL464042

 54 57  0  0  0  0  0  0  0  0999 V2000
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    1.7594   -2.4612    2.7806 N   0  0  0  0  0
    2.1855   -2.2533    4.3639 S   0  0  0  0  0
    3.3314   -1.3822    4.4619 O   0  0  0  0  0
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    3.0467   -6.0888    5.4627 C   0  0  0  0  0
    3.3758   -5.5051    6.6595 C   0  0  0  0  0
    3.2210   -3.8175    6.6449 S   0  0  0  0  0
    3.8828   -6.2782    8.1103 Cl  0  0  0  0  0
    3.0660   -7.7597    5.1028 Cl  0  0  0  0  0
   -2.0633   -0.8946   -0.4197 C   0  0  0  0  0
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   -2.5681   -4.8218    5.2015 C   0  0  0  0  0
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   -0.6028   -6.2362    5.2837 O   0  0  0  0  0
   -0.5666   -4.3428    6.5044 N   0  0  0  0  0
    2.2923    2.0943   -0.4747 H   0  0  0  0  0
    0.0000    3.0046   -0.7478 H   0  0  0  0  0
    2.6634   -0.2444    0.0187 H   0  0  0  0  0
    2.6280   -2.3723   -0.4560 H   0  0  0  0  0
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    0.7645   -2.3554    2.5917 H   0  0  0  0  0
    2.3131   -5.3442    3.5004 H   0  0  0  0  0
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    0.3881   -4.5592    6.7564 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  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL464042

>  <PubChem CID>
44570192

>  <Formula>
C22H17Cl2N3O7S3

>  <Molecular Weight>
602.472000

>  <IUPAC Name>
2-[4-[[4-[2-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-oxoethoxy]-1H-indol-3-yl]sulfonyl]phenyl]acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H17Cl2N3O7S3/c23-14-9-20(35-22(14)24)37(32,33)27-19(29)11-34-16-3-1-2-15-21(16)17(10-26-15)36(30,31)13-6-4-12(5-7-13)8-18(25)28/h1-7,9-10,26H,8,11H2,(H2,25,28)(H,27,29)

>  <InChI Key>
BHXXLIORSYABJI-UHFFFAOYSA-N

