
 CHEMBL3663490

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.9283   -3.1713   -1.4771 C   0  0  0  0  0
   -1.1024   -1.8106   -2.1941 C   0  0  0  0  0
    0.0205   -0.9617   -1.5708 C   0  0  0  0  0
    1.3871   -1.4387   -2.1439 C   0  0  0  0  0
    1.5438   -2.8229   -1.4544 C   0  0  0  0  0
    0.2851   -2.9138   -0.5628 C   0  0  0  0  0
    0.0650   -1.5227   -0.2387 N   0  0  0  0  0
   -0.3763   -0.8772    0.8838 C   0  0  0  0  0
   -0.7788    0.2827    0.8667 O   0  0  0  0  0
   -0.4747   -1.6240    2.1572 C   0  0  0  0  0
   -1.7821   -1.7531    2.6633 C   0  0  0  0  0
   -2.0236   -2.4283    3.8598 C   0  0  0  0  0
   -0.9629   -2.9914    4.5604 C   0  0  0  0  0
    0.3396   -2.8691    4.0710 C   0  0  0  0  0
    0.6015   -2.1612    2.8792 C   0  0  0  0  0
    1.9545   -1.9887    2.4925 N   0  0  0  0  0
    2.9529   -2.7383    3.0526 N   0  0  0  0  0
    4.0279   -2.3299    2.3763 C   0  0  0  0  0
    3.6699   -1.3224    1.4829 C   0  0  0  0  0
    2.3652   -1.0720    1.5862 N   0  0  0  0  0
    2.4595   -0.5323   -1.7133 N   0  0  0  0  0
    3.5306   -0.3405   -2.5783 C   0  0  0  0  0
    3.7942   -1.2462   -3.5410 N   0  0  0  0  0
    4.8959   -1.0656   -4.3092 C   0  0  0  0  0
    5.7768   -0.0061   -4.1709 C   0  0  0  0  0
    5.5032    0.9177   -3.1634 C   0  0  0  0  0
    4.3849    0.7362   -2.3510 C   0  0  0  0  0
    6.9616    0.1379   -5.0722 C   0  0  0  0  0
    6.8707    1.2306   -5.8794 F   0  0  0  0  0
    8.1281    0.2804   -4.3836 F   0  0  0  0  0
    7.1491   -0.9245   -5.9034 F   0  0  0  0  0
   -0.7714   -3.9949   -2.1795 H   0  0  0  0  0
   -1.8245   -3.3876   -0.8839 H   0  0  0  0  0
   -2.0857   -1.3907   -1.9535 H   0  0  0  0  0
   -1.0200   -1.8932   -3.2821 H   0  0  0  0  0
   -0.1549    0.1169   -1.6126 H   0  0  0  0  0
    1.3284   -1.5156   -3.2362 H   0  0  0  0  0
    2.4547   -2.8714   -0.8485 H   0  0  0  0  0
    1.5854   -3.6358   -2.1871 H   0  0  0  0  0
    0.3614   -3.5955    0.2843 H   0  0  0  0  0
   -2.6177   -1.3106    2.1225 H   0  0  0  0  0
   -3.0368   -2.5055    4.2471 H   0  0  0  0  0
   -1.1426   -3.5072    5.5010 H   0  0  0  0  0
    1.1527   -3.2937    4.6594 H   0  0  0  0  0
    4.9932   -2.7768    2.5675 H   0  0  0  0  0
    4.2736   -0.7698    0.7772 H   0  0  0  0  0
    2.1039    0.3299   -1.3103 H   0  0  0  0  0
    5.0472   -1.8366   -5.0619 H   0  0  0  0  0
    6.1556    1.7733   -3.0016 H   0  0  0  0  0
    4.1772    1.4421   -1.5525 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  7  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
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  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
 21 47  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 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  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>
CHEMBL3663490

>  <PubChem CID>
90445454

>  <Formula>
C21H19F3N6O

>  <Molecular Weight>
428.419000

>  <IUPAC Name>
[2-(triazol-2-yl)phenyl]-[3-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=CC=CC=C3N4N=CC=N4)NC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=CC=CC=C3N4N=CC=N4)NC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H19F3N6O/c22-21(23,24)13-5-8-19(25-12-13)28-16-11-14-6-7-18(16)29(14)20(31)15-3-1-2-4-17(15)30-26-9-10-27-30/h1-5,8-10,12,14,16,18H,6-7,11H2,(H,25,28)

>  <InChI Key>
AORXOPBYJPVESQ-UHFFFAOYSA-N

