
 CHEMBL3787296

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.2651   -0.1637   -0.1888 C   0  0  0  0  0
    1.7067    0.1026    0.0807 C   0  0  0  0  0
    2.3631    1.3110    0.2763 C   0  0  0  0  0
    3.7509    1.1988    0.4467 N   0  0  0  0  0
    4.0922   -0.0704    0.4385 C   0  0  0  0  0
    2.8269   -1.1938    0.1854 S   0  0  0  0  0
    1.7161    2.6339    0.2838 C   0  0  0  0  0
    0.4981    2.7617    0.3265 O   0  0  0  0  0
    2.6433    3.6563    0.2041 N   0  0  0  0  0
    2.3958    5.0376    0.1243 C   0  0  0  0  0
    1.1420    5.6136    0.2882 C   0  0  0  0  0
    0.9478    7.0070    0.1739 C   0  0  0  0  0
    2.0224    7.8809   -0.1241 C   0  0  0  0  0
    3.2806    7.2639   -0.2682 C   0  0  0  0  0
    3.4690    5.8774   -0.1403 C   0  0  0  0  0
    1.9150    9.3098   -0.2906 N   0  0  0  0  0
    0.6625   10.0376   -0.1878 C   0  0  0  0  0
    1.0348   11.4538   -0.4610 C   0  0  0  0  0
    2.4015   11.5525   -0.6996 C   0  0  0  0  0
    2.9681   10.1978   -0.5918 C   0  0  0  0  0
    4.1539    9.9764   -0.7525 O   0  0  0  0  0
    2.9937   12.7722   -0.9809 C   0  0  0  0  0
    2.1744   13.9077   -1.0176 C   0  0  0  0  0
    0.7939   13.8072   -0.7756 C   0  0  0  0  0
    0.2133   12.5703   -0.4940 C   0  0  0  0  0
    4.6735   12.9628   -1.2873 Cl  0  0  0  0  0
   -0.7000    7.4844    0.4421 Cl  0  0  0  0  0
   -0.1366    0.5614   -0.9045 H   0  0  0  0  0
   -0.3142   -0.0951    0.7373 H   0  0  0  0  0
    0.1053   -1.1576   -0.6198 H   0  0  0  0  0
    5.1142   -0.3975    0.5795 H   0  0  0  0  0
    3.6068    3.3366    0.1375 H   0  0  0  0  0
    0.2791    4.9964    0.5219 H   0  0  0  0  0
    4.1763    7.8341   -0.4942 H   0  0  0  0  0
    4.4724    5.4787   -0.2749 H   0  0  0  0  0
   -0.0352    9.6952   -0.9572 H   0  0  0  0  0
    0.2687    9.9621    0.8296 H   0  0  0  0  0
    2.6044   14.8833   -1.2357 H   0  0  0  0  0
    0.1754   14.7021   -0.8091 H   0  0  0  0  0
   -0.8541   12.4905   -0.3071 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
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 15 35  1  0  0  0
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 17 37  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
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 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3787296

>  <PubChem CID>
127033435

>  <Formula>
C19H13Cl2N3O2S

>  <Molecular Weight>
418.292000

>  <IUPAC Name>
N-[3-chloro-4-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N=CS1)C(=O)NC2=CC(=C(C=C2)N3CC4=C(C3=O)C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
CC1=C(N=CS1)C(=O)NC2=CC(=C(C=C2)N3CC4=C(C3=O)C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H13Cl2N3O2S/c1-10-17(22-9-27-10)18(25)23-12-5-6-15(14(21)7-12)24-8-11-3-2-4-13(20)16(11)19(24)26/h2-7,9H,8H2,1H3,(H,23,25)

>  <InChI Key>
BVURCENMQQMGOC-UHFFFAOYSA-N

