
 CHEMBL3663415

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.7513   -2.4357   -2.2035 C   0  0  0  0  0
    3.5861   -1.6216   -0.9452 C   0  0  0  0  0
    2.7991   -2.0423    0.1601 C   0  0  0  0  0
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    3.3478    0.0270    1.3155 C   0  0  0  0  0
    4.0604    0.4692    0.2043 C   0  0  0  0  0
    4.1968   -0.3568   -0.9065 C   0  0  0  0  0
    2.1614   -1.7019    2.5296 N   0  0  0  0  0
    1.8733   -0.8373    3.5501 N   0  0  0  0  0
    1.4426   -1.6598    4.5080 C   0  0  0  0  0
    1.5028   -2.9793    4.0633 C   0  0  0  0  0
    1.9464   -3.0123    2.8078 N   0  0  0  0  0
    1.9616   -3.2634   -0.0048 C   0  0  0  0  0
    2.5091   -4.3264   -0.2722 O   0  0  0  0  0
    0.5916   -3.1261    0.0478 N   0  0  0  0  0
   -0.3066   -4.0881   -0.5437 C   0  0  0  0  0
   -1.4917   -4.0412    0.4360 C   0  0  0  0  0
   -1.4360   -2.5895    0.9643 C   0  0  0  0  0
   -0.2914   -1.9756    0.1328 C   0  0  0  0  0
   -0.8061   -1.8605   -1.3220 C   0  0  0  0  0
   -0.6859   -3.3259   -1.8300 C   0  0  0  0  0
   -0.0177   -0.8620   -2.1679 C   0  0  0  0  0
    0.0221    0.4414   -1.5761 O   0  0  0  0  0
   -1.0615    1.2404   -1.8686 C   0  0  0  0  0
   -2.2011    0.6821   -2.3313 N   0  0  0  0  0
   -3.2402    1.5226   -2.5472 C   0  0  0  0  0
   -3.1795    2.8873   -2.3283 C   0  0  0  0  0
   -1.9997    3.4388   -1.8539 C   0  0  0  0  0
   -0.9174    2.5971   -1.6078 C   0  0  0  0  0
   -4.2425    3.6645   -2.5669 F   0  0  0  0  0
    3.8782   -3.5008   -1.9974 H   0  0  0  0  0
    4.6572   -2.1335   -2.7424 H   0  0  0  0  0
    2.8976   -2.2926   -2.8711 H   0  0  0  0  0
    3.2988    0.6731    2.1904 H   0  0  0  0  0
    4.5337    1.4485    0.2152 H   0  0  0  0  0
    4.7787   -0.0037   -1.7565 H   0  0  0  0  0
    1.1242   -1.2633    5.4616 H   0  0  0  0  0
    1.2548   -3.8987    4.5743 H   0  0  0  0  0
    0.1109   -5.0819   -0.7190 H   0  0  0  0  0
   -2.4470   -4.2744   -0.0462 H   0  0  0  0  0
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   -1.1828   -2.5978    2.0308 H   0  0  0  0  0
   -2.3893   -2.0644    0.8458 H   0  0  0  0  0
    0.1342   -1.0694    0.5597 H   0  0  0  0  0
   -1.8594   -1.5615   -1.3132 H   0  0  0  0  0
    0.1147   -3.4172   -2.5742 H   0  0  0  0  0
   -1.6167   -3.6856   -2.2788 H   0  0  0  0  0
   -0.3867   -0.8241   -3.2007 H   0  0  0  0  0
    1.0228   -1.1832   -2.2422 H   0  0  0  0  0
   -4.1525    1.0600   -2.9085 H   0  0  0  0  0
   -1.9307    4.5064   -1.6764 H   0  0  0  0  0
    0.0197    2.9875   -1.2265 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  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
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663415

>  <PubChem CID>
90412859

>  <Formula>
C22H22FN5O2

>  <Molecular Weight>
407.449000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=CC=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

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

>  <InChI Key>
BEAGVPLMMXLLEB-UHFFFAOYSA-N

