
 CHEMBL3691827

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7050   -2.3879   -1.4643 C   0  0  0  0  0
    0.5275   -1.7451   -2.8413 C   0  0  0  0  0
   -0.9327   -1.2493   -2.7388 C   0  0  0  0  0
   -1.0412   -0.7482   -1.2725 C   0  0  0  0  0
    0.3731   -1.0870   -0.7250 C   0  0  0  0  0
    1.3300   -0.1700   -1.3386 N   0  0  0  0  0
    1.4995   -0.5496   -2.7351 C   0  0  0  0  0
    1.8675    0.9094   -0.6709 C   0  0  0  0  0
    1.5937    1.2133    0.4893 O   0  0  0  0  0
    2.9120    1.6940   -1.3824 C   0  0  0  0  0
    2.6633    2.8682   -2.0822 C   0  0  0  0  0
    3.7719    3.5568   -2.6040 C   0  0  0  0  0
    5.0583    3.0559   -2.4150 C   0  0  0  0  0
    5.2047    1.8702   -1.7205 C   0  0  0  0  0
    4.1686    1.1745   -1.2136 N   0  0  0  0  0
    1.3645    3.3749   -2.3048 N   0  0  0  0  0
    1.1696    4.5399   -2.9959 N   0  0  0  0  0
   -0.1602    4.6511   -3.0026 C   0  0  0  0  0
   -0.7296    3.5555   -2.3571 C   0  0  0  0  0
    0.2302    2.7256   -1.9526 N   0  0  0  0  0
   -2.0810   -1.4812   -0.6079 O   0  0  0  0  0
   -2.3273   -1.0150    0.6682 C   0  0  0  0  0
   -1.7662    0.1415    1.0672 N   0  0  0  0  0
   -1.9388    0.5124    2.3530 C   0  0  0  0  0
   -2.6855   -0.2130    3.2666 C   0  0  0  0  0
   -3.2978   -1.3880    2.8112 C   0  0  0  0  0
   -3.1153   -1.7987    1.4910 C   0  0  0  0  0
   -2.8144    0.2491    4.6839 C   0  0  0  0  0
   -4.1058    0.5111    5.0287 F   0  0  0  0  0
   -2.3744   -0.6806    5.5768 F   0  0  0  0  0
   -2.1195    1.3872    4.9592 F   0  0  0  0  0
    0.0031   -3.2024   -1.2609 H   0  0  0  0  0
    1.7314   -2.7299   -1.2897 H   0  0  0  0  0
    0.7123   -2.3900   -3.7021 H   0  0  0  0  0
   -1.1315   -0.4453   -3.4552 H   0  0  0  0  0
   -1.6350   -2.0683   -2.9342 H   0  0  0  0  0
   -1.2656    0.3258   -1.2860 H   0  0  0  0  0
    0.4693   -1.1476    0.3605 H   0  0  0  0  0
    2.5407   -0.8447   -2.8967 H   0  0  0  0  0
    1.2380    0.2807   -3.3979 H   0  0  0  0  0
    3.6487    4.4859   -3.1582 H   0  0  0  0  0
    5.9249    3.5814   -2.8019 H   0  0  0  0  0
    6.1861    1.4397   -1.5412 H   0  0  0  0  0
   -0.6330    5.5030   -3.4707 H   0  0  0  0  0
   -1.7676    3.3151   -2.1724 H   0  0  0  0  0
   -1.4263    1.4334    2.6255 H   0  0  0  0  0
   -3.8987   -1.9931    3.4870 H   0  0  0  0  0
   -3.5548   -2.7184    1.1224 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691827

>  <PubChem CID>
86271973

>  <Formula>
C20H17F3N6O2

>  <Molecular Weight>
430.391000

>  <IUPAC Name>
[3-(triazol-2-yl)pyridin-2-yl]-[5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC(C1N(C2)C(=O)C3=C(C=CC=N3)N4N=CC=N4)OC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C2CC(C1N(C2)C(=O)C3=C(C=CC=N3)N4N=CC=N4)OC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H17F3N6O2/c21-20(22,23)13-3-4-17(25-10-13)31-16-9-12-8-15(16)28(11-12)19(30)18-14(2-1-5-24-18)29-26-6-7-27-29/h1-7,10,12,15-16H,8-9,11H2

>  <InChI Key>
FLULXEHMBMNJCY-UHFFFAOYSA-N

