
 CHEMBL3322514

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.0195    1.9182   -2.2641 C   0  0  0  0  0
   -0.3434    2.4982   -1.0376 C   0  0  0  0  0
   -0.0236    1.8548    0.1687 C   0  0  0  0  0
    0.6298    0.5997    0.1349 C   0  0  0  0  0
    0.9491    0.0308   -1.1032 C   0  0  0  0  0
    0.6284    0.6869   -2.2986 C   0  0  0  0  0
    1.6516   -1.2703   -1.1537 C   0  0  0  0  0
    2.0017   -1.7239   -2.2405 O   0  0  0  0  0
    1.9036   -1.9008    0.0646 N   0  0  0  0  0
    1.6442   -1.3425    1.3175 C   0  0  0  0  0
    1.9844   -1.8627    2.3777 O   0  0  0  0  0
    0.9509   -0.0351    1.3402 C   0  0  0  0  0
    0.6391    0.5604    2.5695 C   0  0  0  0  0
   -0.0031    1.7951    2.6013 C   0  0  0  0  0
   -0.3340    2.4371    1.4079 C   0  0  0  0  0
    2.6698   -3.1445    0.0303 C   0  0  0  0  0
    4.1683   -2.8409    0.0806 C   0  0  0  0  0
    5.0254   -4.1082    0.1118 C   0  0  0  0  0
    6.5161   -3.7715    0.2122 C   0  0  0  0  0
    6.8015   -3.2480    1.5506 N   0  0  0  0  0
    8.3711   -2.7815    1.9460 S   0  0  0  0  0
    9.0175   -2.3767    0.7181 O   0  0  0  0  0
    8.1968   -1.9031    3.0812 O   0  0  0  0  0
    9.1358   -4.2705    2.5214 C   0  0  0  0  0
   10.5308   -4.3587    2.6157 C   0  0  0  0  0
   11.1249   -5.5860    2.9524 C   0  0  0  0  0
   10.3305   -6.7017    3.2055 C   0  0  0  0  0
    8.9432   -6.6121    3.1309 C   0  0  0  0  0
    8.3435   -5.3977    2.7923 C   0  0  0  0  0
   11.0655   -8.2014    3.6139 Cl  0  0  0  0  0
   11.4583   -3.2355    2.3823 C   0  0  0  0  0
   12.5643   -3.3294    1.8790 O   0  0  0  0  0
   11.0193   -2.0986    2.9289 O   0  0  0  0  0
   -0.2684    2.4282   -3.1918 H   0  0  0  0  0
   -0.8460    3.4640   -1.0309 H   0  0  0  0  0
    0.8854    0.2411   -3.2580 H   0  0  0  0  0
    0.8990    0.0656    3.5037 H   0  0  0  0  0
   -0.2434    2.2593    3.5550 H   0  0  0  0  0
   -0.8338    3.4032    1.4533 H   0  0  0  0  0
    2.4286   -3.7043   -0.8805 H   0  0  0  0  0
    2.3823   -3.7705    0.8832 H   0  0  0  0  0
    4.3715   -2.2253    0.9637 H   0  0  0  0  0
    4.4513   -2.2321   -0.7870 H   0  0  0  0  0
    4.8500   -4.6821   -0.8059 H   0  0  0  0  0
    4.7254   -4.7428    0.9550 H   0  0  0  0  0
    6.7809   -3.0345   -0.5521 H   0  0  0  0  0
    7.1041   -4.6798    0.0451 H   0  0  0  0  0
    6.1341   -2.6066    1.9824 H   0  0  0  0  0
   12.2089   -5.6649    3.0203 H   0  0  0  0  0
    8.3227   -7.4839    3.3258 H   0  0  0  0  0
    7.2586   -5.3525    2.7331 H   0  0  0  0  0
   11.7080   -1.4272    2.7376 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
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
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 20 21  1  0  0  0
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 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
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 33 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3322514

>  <PubChem CID>
77461257

>  <Formula>
C23H19ClN2O6S

>  <Molecular Weight>
486.923000

>  <IUPAC Name>
5-chloro-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)Cl)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)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19ClN2O6S/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>
OVJUYQCJIFWMBI-UHFFFAOYSA-N

