
 CHEMBL289390

 57 59  0  0  0  0  0  0  0  0999 V2000
    5.7576    1.7680   -1.4850 C   0  0  0  0  0
    7.2137    2.0416   -1.1981 C   0  0  0  0  0
    8.0749    1.1718   -1.3472 O   0  0  0  0  0
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    3.2428    5.2471   -0.1164 O   0  0  0  0  0
    2.3954    6.3885   -0.0041 C   0  0  0  0  0
    0.9384    5.9196    0.0748 C   0  0  0  0  0
    0.7136    4.9808    1.2758 C   0  0  0  0  0
   -0.7218    4.6680    1.4274 N   0  0  0  0  0
   -0.9194    3.8166    2.6084 C   0  0  0  0  0
   -2.3857    3.3935    2.7911 C   0  0  0  0  0
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   -4.3997    1.9432    1.6980 S   0  0  0  0  0
   -5.2899    3.0760    1.7784 O   0  0  0  0  0
   -4.4957    0.9502    0.6538 O   0  0  0  0  0
   -4.4727    1.0754    3.2528 C   0  0  0  0  0
   -3.6245   -0.0169    3.4604 C   0  0  0  0  0
   -3.5966   -0.6441    4.7157 C   0  0  0  0  0
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   -5.3205    1.5209    4.2669 C   0  0  0  0  0
   -4.4704   -0.8866    7.3266 Cl  0  0  0  0  0
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   -1.8348   -2.2758    3.6913 O   0  0  0  0  0
   -1.6129   -1.6231    6.1153 O   0  0  0  0  0
   -3.3759   -3.2632    5.3650 N   0  0  0  0  0
    0.0763    7.0569    0.1952 O   0  0  0  0  0
    5.5731    0.6968   -1.3572 H   0  0  0  0  0
    5.5529    2.0309   -2.5277 H   0  0  0  0  0
    8.6076    3.4484   -0.8780 H   0  0  0  0  0
    4.6432    7.6079   -0.0423 H   0  0  0  0  0
    7.0611    7.7918   -0.3312 H   0  0  0  0  0
    8.4377    5.7925   -0.7389 H   0  0  0  0  0
    2.5106    7.0436   -0.8765 H   0  0  0  0  0
    2.6423    6.9635    0.8975 H   0  0  0  0  0
    0.6716    5.3909   -0.8483 H   0  0  0  0  0
    1.0541    5.4884    2.1870 H   0  0  0  0  0
    1.2946    4.0600    1.1521 H   0  0  0  0  0
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   -0.6051    4.3601    3.5068 H   0  0  0  0  0
   -0.2995    2.9148    2.5252 H   0  0  0  0  0
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   -2.4533    2.8506    3.7389 H   0  0  0  0  0
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   -0.7492    6.7007    0.5854 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
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 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 34  1  0  0  0
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 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289390

>  <PubChem CID>
11757304

>  <Formula>
C19H23ClN4O7S3

>  <Molecular Weight>
551.044000

>  <IUPAC Name>
4-chloro-1-N-[2-[[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]amino]ethyl]benzene-1,3-disulfonamide

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1C(=O)NC2=C(S1)C(=CC=C2)OCC(CNCCNS(=O)(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O

>  <Isomeric SMILES>
C1C(=O)NC2=C(S1)C(=CC=C2)OCC(CNCCNS(=O)(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O

>  <InChI Std. ID>
InChI=1S/C19H23ClN4O7S3/c20-14-5-4-13(8-17(14)33(21,27)28)34(29,30)23-7-6-22-9-12(25)10-31-16-3-1-2-15-19(16)32-11-18(26)24-15/h1-5,8,12,22-23,25H,6-7,9-11H2,(H,24,26)(H2,21,27,28)

>  <InChI Key>
AUZYBLAIJMTQCQ-UHFFFAOYSA-N

