
 CHEMBL3691824

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.2014   -1.4019    0.8940 C   0  0  0  0  0
   -0.0774   -1.7901   -0.5606 C   0  0  0  0  0
   -1.4629   -1.1560   -0.7828 C   0  0  0  0  0
   -1.3806    0.1634    0.0223 C   0  0  0  0  0
    0.0540    0.1009    0.6044 C   0  0  0  0  0
    1.0432    0.2570   -0.4846 N   0  0  0  0  0
    0.9897   -0.9589   -1.2950 C   0  0  0  0  0
    2.0774    1.1605   -0.6849 C   0  0  0  0  0
    2.9030    0.9999   -1.5780 O   0  0  0  0  0
    2.2376    2.3539    0.1862 C   0  0  0  0  0
    2.2597    2.1284    1.5758 C   0  0  0  0  0
    2.4445    3.1678    2.4869 C   0  0  0  0  0
    2.6850    4.4508    2.0236 C   0  0  0  0  0
    2.7854    4.6817    0.6528 C   0  0  0  0  0
    2.5845    3.6417   -0.2840 C   0  0  0  0  0
    2.7788    3.9768   -1.6564 N   0  0  0  0  0
    3.6085    4.9692   -2.1362 C   0  0  0  0  0
    3.5107    5.0690   -3.4423 N   0  0  0  0  0
    2.6147    4.1218   -3.8561 N   0  0  0  0  0
    2.1993    3.4688   -2.7897 C   0  0  0  0  0
   -2.3671    0.0919    1.0602 O   0  0  0  0  0
   -2.7528    1.3159    1.5583 C   0  0  0  0  0
   -1.9791    2.4000    1.3473 N   0  0  0  0  0
   -2.4410    3.5783    1.8298 C   0  0  0  0  0
   -3.6376    3.7226    2.5204 C   0  0  0  0  0
   -4.3918    2.5682    2.7534 C   0  0  0  0  0
   -3.9393    1.3430    2.2724 C   0  0  0  0  0
   -4.1096    5.0701    2.9733 C   0  0  0  0  0
   -5.2838    5.4308    2.3861 F   0  0  0  0  0
   -4.3318    5.1218    4.3151 F   0  0  0  0  0
   -3.2323    6.0750    2.7011 F   0  0  0  0  0
   -0.5344   -1.7939    1.6037 H   0  0  0  0  0
    1.2100   -1.6808    1.2179 H   0  0  0  0  0
   -0.0433   -2.8566   -0.7899 H   0  0  0  0  0
   -1.6548   -0.9693   -1.8441 H   0  0  0  0  0
   -2.2546   -1.8118   -0.4001 H   0  0  0  0  0
   -1.5446    1.0158   -0.6487 H   0  0  0  0  0
    0.1951    0.7320    1.4756 H   0  0  0  0  0
    1.9691   -1.4486   -1.2795 H   0  0  0  0  0
    0.7168   -0.7099   -2.3254 H   0  0  0  0  0
    2.1705    1.1194    1.9714 H   0  0  0  0  0
    2.4180    2.9670    3.5551 H   0  0  0  0  0
    2.8241    5.2688    2.7264 H   0  0  0  0  0
    2.9920    5.7033    0.3373 H   0  0  0  0  0
    4.2756    5.5511   -1.5167 H   0  0  0  0  0
    1.4716    2.6733   -2.7990 H   0  0  0  0  0
   -1.7972    4.4317    1.6251 H   0  0  0  0  0
   -5.3354    2.6222    3.2937 H   0  0  0  0  0
   -4.5105    0.4344    2.4287 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
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 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
 26 48  1  0  0  0
 27 49  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>
CHEMBL3691824

>  <PubChem CID>
86271970

>  <Formula>
C21H18F3N5O2

>  <Molecular Weight>
429.403000

>  <IUPAC Name>
[2-(1,2,4-triazol-4-yl)phenyl]-[5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2CC(C1N(C2)C(=O)C3=CC=CC=C3N4C=NN=C4)OC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C2CC(C1N(C2)C(=O)C3=CC=CC=C3N4C=NN=C4)OC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H18F3N5O2/c22-21(23,24)14-5-6-19(25-9-14)31-18-8-13-7-17(18)29(10-13)20(30)15-3-1-2-4-16(15)28-11-26-27-12-28/h1-6,9,11-13,17-18H,7-8,10H2

>  <InChI Key>
CTAUDMRXJCJSKS-UHFFFAOYSA-N

