
 CHEMBL3658257

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.6579    2.1045    0.4383 C   0  0  0  0  0
    0.6561    2.5583    0.5962 C   0  0  0  0  0
    1.1592    3.5276   -0.2611 C   0  0  0  0  0
    0.3767    4.0474   -1.2823 C   0  0  0  0  0
   -0.9319    3.5877   -1.4463 C   0  0  0  0  0
   -1.4642    2.6169   -0.5817 C   0  0  0  0  0
   -2.8030    2.2332   -0.8021 N   0  0  0  0  0
   -3.5703    1.3674   -0.0426 C   0  0  0  0  0
   -3.1903    0.7171    0.9260 O   0  0  0  0  0
   -4.9906    1.2219   -0.4671 C   0  0  0  0  0
   -5.6985    0.0986   -0.0545 C   0  0  0  0  0
   -6.9976   -0.1474   -0.3719 N   0  0  0  0  0
   -7.6372    0.7723   -1.1246 C   0  0  0  0  0
   -7.0153    1.9330   -1.5711 C   0  0  0  0  0
   -5.6803    2.1651   -1.2323 C   0  0  0  0  0
   -9.3461    0.5073   -1.5474 S   0  0  0  0  0
   -9.6669   -1.0517   -0.6625 C   0  0  0  0  0
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   -9.3903   -0.9517    0.3933 H   0  0  0  0  0
   -9.0536   -1.8548   -1.0875 H   0  0  0  0  0
  -10.9106   -2.5192   -2.6509 H   0  0  0  0  0
  -14.0710   -0.8898    1.0382 H   0  0  0  0  0
  -11.6325   -0.3792    1.0797 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
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  3 27  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
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  5 31  1  0  0  0
  6  7  1  0  0  0
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  8 10  1  0  0  0
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 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3658257

>  <PubChem CID>
46896479

>  <Formula>
C19H13FN4OS2

>  <Molecular Weight>
396.458000

>  <IUPAC Name>
6-(2,1,3-benzothiadiazol-5-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC3=CC4=NSN=C4C=C3)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC3=CC4=NSN=C4C=C3)F

>  <InChI Std. ID>
InChI=1S/C19H13FN4OS2/c20-14-3-5-15(6-4-14)22-19(25)13-2-8-18(21-10-13)26-11-12-1-7-16-17(9-12)24-27-23-16/h1-10H,11H2,(H,22,25)

>  <InChI Key>
BZULHNXJHHTZBK-UHFFFAOYSA-N

