
 CHEMBL3659198

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.6259   -3.0132   -0.0870 C   0  0  0  0  0
    4.8137   -3.0817   -0.9782 C   0  0  0  0  0
    5.7981   -2.2195   -0.9609 N   0  0  0  0  0
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    6.3621   -3.5639   -2.8143 C   0  0  0  0  0
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    6.9795   -4.1631   -4.0200 C   0  0  0  0  0
    8.3739   -4.2148   -4.1717 C   0  0  0  0  0
    8.9618   -4.7797   -5.3131 C   0  0  0  0  0
    8.1685   -5.3305   -6.3162 C   0  0  0  0  0
    6.7862   -5.3029   -6.1848 C   0  0  0  0  0
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    4.8639   -4.6912   -5.0133 F   0  0  0  0  0
    7.8350   -1.5498   -2.2064 C   0  0  0  0  0
    8.3090   -1.3173   -3.3149 O   0  0  0  0  0
    8.3174   -0.9178   -1.0683 N   0  0  0  0  0
    8.4660   -1.5041    0.2495 C   0  0  0  0  0
    9.9045   -2.0538    0.1642 C   0  0  0  0  0
   10.5970   -1.0432   -0.7802 C   0  0  0  0  0
    9.4681   -0.0370   -1.0732 C   0  0  0  0  0
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    8.3639    2.0349   -0.0231 C   0  0  0  0  0
    8.9250    2.9053   -1.0089 O   0  0  0  0  0
    9.8018    3.8439   -0.5130 C   0  0  0  0  0
   10.4982    3.5811    0.6147 N   0  0  0  0  0
   11.3988    4.5193    0.9945 C   0  0  0  0  0
   11.6201    5.6977    0.3018 C   0  0  0  0  0
   10.8912    5.9450   -0.8508 C   0  0  0  0  0
    9.9688    4.9926   -1.2761 C   0  0  0  0  0
   12.5263    6.5833    0.7323 F   0  0  0  0  0
    2.7422   -2.7104   -0.6589 H   0  0  0  0  0
    3.7831   -2.2714    0.7025 H   0  0  0  0  0
    3.4248   -3.9777    0.3883 H   0  0  0  0  0
    9.0342   -3.8055   -3.4116 H   0  0  0  0  0
   10.0441   -4.7818   -5.4182 H   0  0  0  0  0
    8.6249   -5.7702   -7.1994 H   0  0  0  0  0
    6.1461   -5.7253   -6.9535 H   0  0  0  0  0
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    9.9183   -3.0510   -0.2901 H   0  0  0  0  0
   10.9138   -1.5540   -1.6959 H   0  0  0  0  0
   11.4764   -0.5790   -0.3248 H   0  0  0  0  0
    9.6061    0.5342   -1.9940 H   0  0  0  0  0
   10.1710    1.0729    0.6635 H   0  0  0  0  0
    7.4521    0.0841    1.3331 H   0  0  0  0  0
    8.9907   -0.3903    2.0762 H   0  0  0  0  0
    7.3796    1.7423   -0.4089 H   0  0  0  0  0
    8.1668    2.5671    0.9176 H   0  0  0  0  0
   11.9626    4.2952    1.8937 H   0  0  0  0  0
   11.0478    6.8612   -1.4098 H   0  0  0  0  0
    9.3875    5.1400   -2.1798 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3659198

>  <PubChem CID>
90412899

>  <Formula>
C23H21F2N3O2S

>  <Molecular Weight>
441.497000

>  <IUPAC Name>
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[3-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <Isomeric SMILES>
CC1=NC(=C(S1)C2=CC=CC=C2F)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C23H21F2N3O2S/c1-13-27-21(22(31-13)17-4-2-3-5-18(17)25)23(29)28-16-7-8-19(28)14(10-16)12-30-20-9-6-15(24)11-26-20/h2-6,9,11,14,16,19H,7-8,10,12H2,1H3

>  <InChI Key>
AKGIMZNLGCHCNE-UHFFFAOYSA-N

