
 CHEMBL3663413

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.7369    2.4644    2.5784 C   0  0  0  0  0
    4.9401    2.3787    3.3250 O   0  0  0  0  0
    5.3177    1.1172    3.7058 C   0  0  0  0  0
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    5.5479    0.0135    2.8615 C   0  0  0  0  0
    5.0985    0.0445    1.4499 C   0  0  0  0  0
    5.7789    0.6354    0.6153 O   0  0  0  0  0
    3.8863   -0.5553    1.1511 N   0  0  0  0  0
    3.5520   -1.0547   -0.1676 C   0  0  0  0  0
    3.7398   -2.5727    0.0332 C   0  0  0  0  0
    3.3568   -2.7686    1.5219 C   0  0  0  0  0
    2.9644   -1.3399    1.9528 C   0  0  0  0  0
    1.6102   -1.0360    1.2605 C   0  0  0  0  0
    2.0408   -0.7867   -0.2164 C   0  0  0  0  0
    0.8656    0.1737    1.8251 C   0  0  0  0  0
   -0.4313    0.2519    1.2179 O   0  0  0  0  0
   -1.4186   -0.4372    1.8884 C   0  0  0  0  0
   -1.3126   -0.6334    3.2208 N   0  0  0  0  0
   -2.3500   -1.2671    3.8186 C   0  0  0  0  0
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   -4.4554   -2.3462    3.7897 F   0  0  0  0  0
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    7.0573   -3.3873    3.1297 N   0  0  0  0  0
    7.5133   -4.0556    2.0687 C   0  0  0  0  0
    7.4221   -3.2570    0.9316 C   0  0  0  0  0
    6.8786   -2.0837    1.2497 N   0  0  0  0  0
    3.2885    3.4424    2.7778 H   0  0  0  0  0
    3.0185    1.7039    2.8888 H   0  0  0  0  0
    3.9421    2.4145    1.5067 H   0  0  0  0  0
    5.4548    1.8879    5.7169 H   0  0  0  0  0
    6.3444   -0.2078    6.6811 H   0  0  0  0  0
    6.8810   -2.1046    5.2191 H   0  0  0  0  0
    4.1291   -0.6295   -0.9907 H   0  0  0  0  0
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    4.2139   -3.1373    2.0891 H   0  0  0  0  0
    2.5456   -3.4925    1.6493 H   0  0  0  0  0
    3.0035   -1.1594    3.0283 H   0  0  0  0  0
    0.9465   -1.9084    1.3094 H   0  0  0  0  0
    1.8495    0.2475   -0.5239 H   0  0  0  0  0
    1.5165   -1.4495   -0.9125 H   0  0  0  0  0
    1.3789    1.0993    1.5478 H   0  0  0  0  0
    0.8343    0.1616    2.9198 H   0  0  0  0  0
   -2.2628   -1.4052    4.8909 H   0  0  0  0  0
   -4.4170   -1.8596    1.2187 H   0  0  0  0  0
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    7.8835   -5.0648    2.1782 H   0  0  0  0  0
    7.7038   -3.4629   -0.0921 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  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663413

>  <PubChem CID>
90412492

>  <Formula>
C22H22FN5O3

>  <Molecular Weight>
423.448000

>  <IUPAC Name>
[3-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-methoxy-6-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1C(=O)N2C3CCC2C(C3)COC4=NC=C(C=C4)F)N5N=CC=N5

>  <Isomeric SMILES>
COC1=CC=CC(=C1C(=O)N2C3CCC2C(C3)COC4=NC=C(C=C4)F)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3

>  <InChI Key>
DFEKQDAZWFHCQK-UHFFFAOYSA-N

