
 CHEMBL3663429

 52 56  0  0  0  0  0  0  0  0999 V2000
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   -2.2941   -4.5953    2.6892 N   0  0  0  0  0
   -3.0624   -3.7510    3.4409 N   0  0  0  0  0
   -3.5572   -2.9168    2.5300 C   0  0  0  0  0
   -3.1537   -3.3166    1.2573 C   0  0  0  0  0
   -2.3946   -4.4108    1.3408 N   0  0  0  0  0
    0.2586   -5.4839    1.4543 C   0  0  0  0  0
    0.5366   -4.2908    1.5291 O   0  0  0  0  0
    0.6556   -6.2902    0.4171 N   0  0  0  0  0
    0.2828   -7.6307    0.0172 C   0  0  0  0  0
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    0.4572   -6.1359   -1.8637 C   0  0  0  0  0
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    7.4730   -3.9189    0.6235 C   0  0  0  0  0
    6.3408   -4.2880   -0.1001 C   0  0  0  0  0
    8.8800   -4.3100    2.4828 F   0  0  0  0  0
   -3.0783   -4.9488    5.7618 H   0  0  0  0  0
   -3.4633   -6.6531    5.9946 H   0  0  0  0  0
   -4.0801   -5.8522    4.5680 H   0  0  0  0  0
   -1.4848   -7.7833    5.9691 H   0  0  0  0  0
    0.5718   -8.5410    4.8593 H   0  0  0  0  0
    1.3187   -7.4729    2.7762 H   0  0  0  0  0
   -4.1819   -2.0878    2.8349 H   0  0  0  0  0
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    2.8655   -7.2093   -1.7585 H   0  0  0  0  0
    2.0877   -8.6308    0.7239 H   0  0  0  0  0
    1.6545   -9.0707   -0.9365 H   0  0  0  0  0
    4.3131   -7.6564    0.2410 H   0  0  0  0  0
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    7.2249   -6.2765    3.0284 H   0  0  0  0  0
    8.0910   -3.0849    0.3091 H   0  0  0  0  0
    6.0491   -3.7498   -0.9948 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
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  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663429

>  <PubChem CID>
90413422

>  <Formula>
C22H22FN5O2

>  <Molecular Weight>
407.449000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC(=C1N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <Isomeric SMILES>
CC1=CC=CC(=C1N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C22H22FN5O2/c1-14-3-2-4-18(21(14)28-25-9-10-26-28)22(29)27-17-6-7-19(27)15(11-17)13-30-20-8-5-16(23)12-24-20/h2-5,8-10,12,15,17,19H,6-7,11,13H2,1H3

>  <InChI Key>
ARROVLDPBPBLQE-UHFFFAOYSA-N

