
 SCHEMBL2191868

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.5434   -0.6787    1.3717 C   0  0  0  0  0
    1.2320   -0.5065    0.9433 C   0  0  0  0  0
    0.9647    0.1746   -0.2474 C   0  0  0  0  0
    2.0050    0.6757   -1.0482 C   0  0  0  0  0
    3.3317    0.4928   -0.6026 C   0  0  0  0  0
    3.5936   -0.1742    0.6090 C   0  0  0  0  0
    4.4483    0.9909   -1.3183 N   0  0  0  0  0
    5.4697    1.7506   -0.7810 C   0  0  0  0  0
    6.3239    2.0095   -1.8195 C   0  0  0  0  0
    7.4868    2.7862   -1.6291 C   0  0  0  0  0
    7.7683    3.2836   -0.4117 C   0  0  0  0  0
    6.8673    3.0403    0.7505 C   0  0  0  0  0
    7.0516    3.4487    1.8787 O   0  0  0  0  0
    5.6919    2.2574    0.4877 N   0  0  0  0  0
    5.9374    1.4233   -2.9731 N   0  0  0  0  0
    4.8251    0.7976   -2.6401 C   0  0  0  0  0
    4.0735   -0.3731   -3.6333 Cl  0  0  0  0  0
    1.5739    1.7081   -2.4492 S   0  0  0  0  0
    0.4872    0.6084   -3.3856 C   0  0  0  0  0
   -0.8106    0.9380   -3.1914 F   0  0  0  0  0
    0.7403    0.7039   -4.7110 F   0  0  0  0  0
    0.6335   -0.6917   -3.0409 F   0  0  0  0  0
    2.7443   -1.2139    2.2981 H   0  0  0  0  0
    0.4095   -0.8945    1.5421 H   0  0  0  0  0
   -0.0792    0.3219   -0.5234 H   0  0  0  0  0
    4.6100   -0.3555    0.9553 H   0  0  0  0  0
    8.1424    2.9663   -2.4763 H   0  0  0  0  0
    8.6507    3.8806   -0.2191 H   0  0  0  0  0
    5.0424    2.1114    1.2504 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2191868

>  <PubChem CID>
58345656

>  <Formula>
C13H7ClF3N3OS

>  <Molecular Weight>
345.724000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C(=C1)N2C3=C(C=CC(=O)N3)N=C2Cl)SC(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)N2C3=C(C=CC(=O)N3)N=C2Cl)SC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H7ClF3N3OS/c14-12-18-7-5-6-10(21)19-11(7)20(12)8-3-1-2-4-9(8)22-13(15,16)17/h1-6H,(H,19,21)

>  <InChI Key>
HLUCMICIQGMDBP-UHFFFAOYSA-N

