
 CHEMBL3322508

 52 55  0  0  0  0  0  0  0  0999 V2000
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    2.7107   -1.2835   -2.0789 O   0  0  0  0  0
    1.8971   -1.9252   -0.0072 N   0  0  0  0  0
    1.0291   -1.7368    1.0691 C   0  0  0  0  0
    0.9016   -2.5314    1.9974 O   0  0  0  0  0
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   -1.2768    1.8595    1.1173 C   0  0  0  0  0
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    4.1965   -2.8113    0.2330 C   0  0  0  0  0
    5.0598   -4.0752    0.2402 C   0  0  0  0  0
    6.5528   -3.7648    0.3719 C   0  0  0  0  0
    6.7883   -3.0258    1.6129 N   0  0  0  0  0
    8.3555   -2.6380    2.0605 S   0  0  0  0  0
    9.0102   -2.0677    0.9034 O   0  0  0  0  0
    8.3071   -1.9344    3.3199 O   0  0  0  0  0
    9.1162   -4.2105    2.3885 C   0  0  0  0  0
    8.6978   -5.0112    3.4604 C   0  0  0  0  0
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   10.2337   -4.5830    1.6244 C   0  0  0  0  0
   11.4489   -8.1427    3.3932 Br  0  0  0  0  0
    7.4972   -4.6998    4.2668 C   0  0  0  0  0
    6.4318   -4.2958    3.8433 O   0  0  0  0  0
    7.7012   -4.9582    5.5679 O   0  0  0  0  0
    0.8638    3.1168   -2.7559 H   0  0  0  0  0
   -0.7412    3.5290   -0.9304 H   0  0  0  0  0
    2.1449    1.0023   -2.8352 H   0  0  0  0  0
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    2.6146   -3.6020   -1.0175 H   0  0  0  0  0
    2.3647   -3.8558    0.7090 H   0  0  0  0  0
    4.2797   -2.2894    1.1941 H   0  0  0  0  0
    4.5781   -2.1222   -0.5292 H   0  0  0  0  0
    4.9002   -4.6370   -0.6879 H   0  0  0  0  0
    4.7445   -4.7241    1.0669 H   0  0  0  0  0
    6.8911   -3.1735   -0.4854 H   0  0  0  0  0
    7.1044   -4.7102    0.3848 H   0  0  0  0  0
    6.2468   -3.3339    2.4352 H   0  0  0  0  0
    9.0815   -6.8265    4.5773 H   0  0  0  0  0
   11.7955   -6.0341    1.3301 H   0  0  0  0  0
   10.5880   -3.9539    0.8086 H   0  0  0  0  0
    6.8698   -4.6911    6.0149 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 15  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
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 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3322508

>  <PubChem CID>
118710194

>  <Formula>
C23H19BrN2O6S

>  <Molecular Weight>
531.377000

>  <IUPAC Name>
5-bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCNS(=O)(=O)C4=C(C=C(C=C4)Br)C(=O)O

>  <Isomeric SMILES>
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCNS(=O)(=O)C4=C(C=C(C=C4)Br)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19BrN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)

>  <InChI Key>
CGMFLYNZHMMUAI-UHFFFAOYSA-N

