
 CHEMBL3691806

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.5911   -2.9712   -2.5397 C   0  0  0  0  0
   -0.2347   -2.1496   -3.5322 C   0  0  0  0  0
   -1.6336   -2.2092   -2.8754 C   0  0  0  0  0
   -1.3240   -2.1531   -1.3531 C   0  0  0  0  0
    0.2214   -2.0659   -1.3602 C   0  0  0  0  0
    0.6099   -0.7517   -1.8867 N   0  0  0  0  0
    0.3759   -0.7480   -3.3272 C   0  0  0  0  0
    1.1008    0.2446   -1.0784 C   0  0  0  0  0
    1.1822    0.1352    0.1451 O   0  0  0  0  0
    1.7128    1.4377   -1.7024 C   0  0  0  0  0
    3.1216    1.4580   -1.6630 C   0  0  0  0  0
    3.8390    2.5471   -2.1593 C   0  0  0  0  0
    3.1585    3.6268   -2.7084 C   0  0  0  0  0
    1.7622    3.6206   -2.7513 C   0  0  0  0  0
    1.0212    2.5357   -2.2313 C   0  0  0  0  0
   -0.3941    2.6334   -2.2344 N   0  0  0  0  0
   -1.0268    3.6795   -2.8479 N   0  0  0  0  0
   -2.3127    3.4195   -2.6135 C   0  0  0  0  0
   -2.4295    2.2349   -1.8899 C   0  0  0  0  0
   -1.2219    1.7184   -1.6652 N   0  0  0  0  0
   -1.7857   -3.3799   -0.7813 O   0  0  0  0  0
   -1.9097   -3.4110    0.5751 C   0  0  0  0  0
   -1.4879   -4.5640    1.1377 N   0  0  0  0  0
   -1.7099   -4.6996    2.4699 C   0  0  0  0  0
   -2.3459   -3.7311    3.2371 C   0  0  0  0  0
   -2.7768   -2.5686    2.6642 N   0  0  0  0  0
   -2.5491   -2.4381    1.3319 C   0  0  0  0  0
   -2.5845   -3.9891    4.7113 C   0  0  0  0  0
   -2.0033   -3.0611    5.5234 F   0  0  0  0  0
   -3.9085   -4.0025    5.0440 F   0  0  0  0  0
   -2.0984   -5.1947    5.1364 F   0  0  0  0  0
    0.2521   -4.0055   -2.4289 H   0  0  0  0  0
    1.6620   -2.9558   -2.7717 H   0  0  0  0  0
   -0.2225   -2.4916   -4.5685 H   0  0  0  0  0
   -2.2620   -1.3699   -3.1899 H   0  0  0  0  0
   -2.1452   -3.1416   -3.1442 H   0  0  0  0  0
   -1.8031   -1.2723   -0.9140 H   0  0  0  0  0
    0.7040   -2.3213   -0.4144 H   0  0  0  0  0
    1.3335   -0.6293   -3.8419 H   0  0  0  0  0
   -0.3038    0.0564   -3.6182 H   0  0  0  0  0
    3.6629    0.6247   -1.2162 H   0  0  0  0  0
    4.9251    2.5585   -2.1014 H   0  0  0  0  0
    3.7096    4.4866   -3.0840 H   0  0  0  0  0
    1.2607    4.4952   -3.1663 H   0  0  0  0  0
   -3.0777    4.0922   -2.9747 H   0  0  0  0  0
   -3.3121    1.7296   -1.5261 H   0  0  0  0  0
   -1.3629   -5.6344    2.8968 H   0  0  0  0  0
   -2.9440   -1.5298    0.8948 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 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  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 45  1  0  0  0
 19 20  2  0  0  0
 19 46  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 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  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>
CHEMBL3691806

>  <PubChem CID>
86271691

>  <Formula>
C20H17F3N6O2

>  <Molecular Weight>
430.391000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC(C1N(C2)C(=O)C3=CC=CC=C3N4N=CC=N4)OC5=NC=C(N=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C2CC(C1N(C2)C(=O)C3=CC=CC=C3N4N=CC=N4)OC5=NC=C(N=C5)C(F)(F)F

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

>  <InChI Key>
CWZJPIYFFDDMCP-UHFFFAOYSA-N

