
 CHEMBL3663406

 53 57  0  0  0  0  0  0  0  0999 V2000
    6.9376   -0.7966    2.5083 C   0  0  0  0  0
    5.6552   -0.2370    1.9710 C   0  0  0  0  0
    4.7812   -1.1057    1.4203 N   0  0  0  0  0
    3.6208   -0.6139    0.8791 C   0  0  0  0  0
    3.2905    0.7469    0.8765 C   0  0  0  0  0
    4.2261    1.6125    1.4706 C   0  0  0  0  0
    5.4137    1.1263    2.0136 C   0  0  0  0  0
    2.0670    1.3206    0.3289 C   0  0  0  0  0
    0.7477    0.9442    0.2269 C   0  0  0  0  0
    0.1211    2.0068   -0.4636 C   0  0  0  0  0
    0.9846    2.9952   -0.7189 N   0  0  0  0  0
    2.2022    2.5600   -0.2321 O   0  0  0  0  0
   -1.2911    2.1140   -0.8908 C   0  0  0  0  0
    2.7881   -1.6546    0.1773 C   0  0  0  0  0
    2.1620   -1.3661   -0.8400 O   0  0  0  0  0
    2.7937   -2.9483    0.6665 N   0  0  0  0  0
    2.9737   -3.4236    2.0237 C   0  0  0  0  0
    1.5065   -3.5715    2.4690 C   0  0  0  0  0
    0.7951   -3.9716    1.1545 C   0  0  0  0  0
    1.9564   -4.0055    0.1407 C   0  0  0  0  0
    2.8328   -5.2423    0.4401 C   0  0  0  0  0
    3.5446   -4.8276    1.7590 C   0  0  0  0  0
    3.8453   -5.5174   -0.6772 C   0  0  0  0  0
    3.1382   -5.9271   -1.8480 O   0  0  0  0  0
    3.9714   -6.1607   -2.9218 C   0  0  0  0  0
    3.3399   -6.3634   -4.0906 N   0  0  0  0  0
    4.1318   -6.6140   -5.1556 C   0  0  0  0  0
    5.5015   -6.6775   -5.0794 C   0  0  0  0  0
    6.0453   -6.4672   -3.8376 C   0  0  0  0  0
    5.3057   -6.2097   -2.7375 N   0  0  0  0  0
    6.2599   -6.9345   -6.1501 F   0  0  0  0  0
    6.9172   -1.8912    2.5007 H   0  0  0  0  0
    7.0962   -0.4671    3.5398 H   0  0  0  0  0
    7.7781   -0.4648    1.8908 H   0  0  0  0  0
    4.0374    2.6848    1.5094 H   0  0  0  0  0
    6.1340    1.8094    2.4530 H   0  0  0  0  0
    0.3013    0.0214    0.5649 H   0  0  0  0  0
   -1.4255    2.9005   -1.6409 H   0  0  0  0  0
   -1.9312    2.3464   -0.0341 H   0  0  0  0  0
   -1.6323    1.1715   -1.3308 H   0  0  0  0  0
    3.5677   -2.8046    2.6949 H   0  0  0  0  0
    1.3735   -4.3159    3.2604 H   0  0  0  0  0
    1.1093   -2.6141    2.8256 H   0  0  0  0  0
    0.0643   -3.2002    0.8855 H   0  0  0  0  0
    0.2705   -4.9284    1.2371 H   0  0  0  0  0
    1.6444   -3.8777   -0.8981 H   0  0  0  0  0
    2.2084   -6.1329    0.5819 H   0  0  0  0  0
    4.6313   -4.7783    1.6229 H   0  0  0  0  0
    3.3353   -5.5271    2.5747 H   0  0  0  0  0
    4.5127   -6.3244   -0.3479 H   0  0  0  0  0
    4.4377   -4.6167   -0.8855 H   0  0  0  0  0
    3.6190   -6.7686   -6.0988 H   0  0  0  0  0
    7.1189   -6.5027   -3.6873 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  3  2  0  0  0
  2  7  1  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  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
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 17 18  1  0  0  0
 17 22  1  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663406

>  <PubChem CID>
90412468

>  <Formula>
C22H22FN5O3

>  <Molecular Weight>
423.448000

>  <IUPAC Name>
[3-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)pyridin-2-yl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=C(C=C1)C2=CC(=NO2)C)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=N5)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)C2=CC(=NO2)C)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=N5)F

>  <InChI Std. ID>
InChI=1S/C22H22FN5O3/c1-12-3-5-17(19-7-13(2)27-31-19)20(26-12)21(29)28-16-4-6-18(28)14(8-16)11-30-22-24-9-15(23)10-25-22/h3,5,7,9-10,14,16,18H,4,6,8,11H2,1-2H3

>  <InChI Key>
GLMTYLNCWJSHLG-UHFFFAOYSA-N

