
 CHEMBL1950562

 54 58  0  0  0  0  0  0  0  0999 V2000
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   -0.3734   -0.4743   -0.6732 C   0  0  0  0  0
    0.9528    0.1028   -0.1744 C   0  0  0  0  0
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    3.6267   -0.1117   -2.9329 C   0  0  0  0  0
    2.7019   -0.4579   -1.9450 C   0  0  0  0  0
    1.5566   -0.5348    1.0877 C   0  0  0  0  0
    1.6218   -1.8903    1.1329 N   0  0  0  0  0
    2.1570   -2.3963    2.2595 C   0  0  0  0  0
    2.6313   -1.6914    3.3556 C   0  0  0  0  0
    2.5574   -0.2940    3.2915 C   0  0  0  0  0
    2.0146    0.2754    2.1355 C   0  0  0  0  0
    3.1155   -2.4719    4.3903 N   0  0  0  0  0
    3.0335   -3.7513    4.0635 C   0  0  0  0  0
    2.3253   -4.0652    2.5204 S   0  0  0  0  0
    3.4257   -4.8466    4.9644 C   0  0  0  0  0
    3.9126   -6.0789    4.5237 C   0  0  0  0  0
    4.2646   -7.0899    5.4220 C   0  0  0  0  0
    4.1833   -6.8953    6.8059 C   0  0  0  0  0
    3.6702   -5.6751    7.2535 C   0  0  0  0  0
    3.3153   -4.6606    6.3504 C   0  0  0  0  0
    4.4883   -7.9761    7.6487 N   0  0  0  0  0
    4.8892   -7.7017    9.0267 C   0  0  0  0  0
    5.1119   -9.0071    9.8017 C   0  0  0  0  0
    6.1909   -9.9248    9.2399 C   0  0  0  0  0
    7.5283   -9.2465    9.1681 C   0  0  0  0  0
    7.9715   -8.6414    8.2073 O   0  0  0  0  0
    8.2228   -9.3341   10.3165 O   0  0  0  0  0
    4.0795   -6.3318    3.2165 F   0  0  0  0  0
   -0.5547    1.7269   -0.6613 H   0  0  0  0  0
   -0.8031    0.9571    0.9599 H   0  0  0  0  0
   -0.5447   -0.5238   -1.7427 H   0  0  0  0  0
   -0.8126   -1.3012   -0.1262 H   0  0  0  0  0
    1.6455    2.6517   -1.0847 H   0  0  0  0  0
    3.2553    3.2597   -2.8461 H   0  0  0  0  0
    4.5383    1.4979   -4.0324 H   0  0  0  0  0
    4.1894   -0.8882   -3.4428 H   0  0  0  0  0
    2.5595   -1.5095   -1.6988 H   0  0  0  0  0
    2.9119    0.3183    4.1129 H   0  0  0  0  0
    1.9468    1.3559    2.0493 H   0  0  0  0  0
    4.6162   -8.0339    5.0151 H   0  0  0  0  0
    3.5272   -5.4786    8.3113 H   0  0  0  0  0
    2.9344   -3.7180    6.7427 H   0  0  0  0  0
    5.1472   -8.5931    7.1762 H   0  0  0  0  0
    4.0991   -7.1535    9.5529 H   0  0  0  0  0
    5.7944   -7.0840    9.0443 H   0  0  0  0  0
    4.1695   -9.5670    9.8385 H   0  0  0  0  0
    5.3644   -8.7475   10.8375 H   0  0  0  0  0
    5.9375  -10.2918    8.2418 H   0  0  0  0  0
    6.2888  -10.8191    9.8678 H   0  0  0  0  0
    9.0639   -8.8607   10.1299 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 20 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1950562

>  <PubChem CID>
44599687

>  <Formula>
C25H22FN3O2S

>  <Molecular Weight>
447.528000

>  <IUPAC Name>
4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]anilino]butanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1(C2=CC=CC=C2)C3=NC4=C(C=C3)N=C(S4)C5=C(C=C(C=C5)NCCCC(=O)O)F

>  <Isomeric SMILES>
C1CC1(C2=CC=CC=C2)C3=NC4=C(C=C3)N=C(S4)C5=C(C=C(C=C5)NCCCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C25H22FN3O2S/c26-19-15-17(27-14-4-7-22(30)31)8-9-18(19)23-28-20-10-11-21(29-24(20)32-23)25(12-13-25)16-5-2-1-3-6-16/h1-3,5-6,8-11,15,27H,4,7,12-14H2,(H,30,31)

>  <InChI Key>
AKZSHTFFWDWNND-UHFFFAOYSA-N

