
 SCHEMBL2194167

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.3126   -1.4868   -0.0410 C   0  0  0  0  0
    0.1756   -0.7397    0.2359 C   0  0  0  0  0
    0.1789    0.6367    0.0159 C   0  0  0  0  0
    1.3179    1.2916   -0.4873 C   0  0  0  0  0
    2.4833    0.5361   -0.7336 C   0  0  0  0  0
    2.4597   -0.8577   -0.5247 C   0  0  0  0  0
    3.6965    1.1012   -1.2113 N   0  0  0  0  0
    4.5805    0.4977   -2.0994 C   0  0  0  0  0
    5.6113    1.2622   -2.4087 N   0  0  0  0  0
    5.4170    2.3749   -1.6708 C   0  0  0  0  0
    4.2898    2.3069   -0.8957 C   0  0  0  0  0
    3.9900    3.2998    0.0178 N   0  0  0  0  0
    4.8344    4.4498    0.1320 C   0  0  0  0  0
    4.5453    5.3084    0.9429 O   0  0  0  0  0
    6.0160    4.5003   -0.7696 C   0  0  0  0  0
    6.2773    3.4919   -1.6212 C   0  0  0  0  0
    1.0697    3.0162   -0.8945 S   0  0  0  0  0
    0.6998    2.8754   -2.6581 C   0  0  0  0  0
   -0.4598    3.4985   -2.9613 F   0  0  0  0  0
    1.6848    3.4579   -3.3822 F   0  0  0  0  0
    0.6021    1.5931   -3.0760 F   0  0  0  0  0
    1.3074   -2.5629    0.1253 H   0  0  0  0  0
   -0.7228   -1.2298    0.6075 H   0  0  0  0  0
   -0.7417    1.1873    0.2125 H   0  0  0  0  0
    3.3368   -1.4814   -0.6930 H   0  0  0  0  0
    4.3944   -0.4809   -2.5247 H   0  0  0  0  0
    3.1684    3.2530    0.6077 H   0  0  0  0  0
    6.6442    5.3786   -0.6980 H   0  0  0  0  0
    7.1402    3.5201   -2.2791 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2194167

>  <PubChem CID>
58345767

>  <Formula>
C13H8F3N3OS

>  <Molecular Weight>
311.282000

>  <IUPAC Name>
3-[2-(trifluoromethylsulfanyl)phenyl]-4H-imidazo[4,5-b]pyridin-5-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)N2C=NC3=C2NC(=O)C=C3)SC(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)N2C=NC3=C2NC(=O)C=C3)SC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H8F3N3OS/c14-13(15,16)21-10-4-2-1-3-9(10)19-7-17-8-5-6-11(20)18-12(8)19/h1-7H,(H,18,20)

>  <InChI Key>
AZQTZWXVWOGTLO-UHFFFAOYSA-N

