
 CHEMBL3691825

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.0129   -1.8489   -4.3611 C   0  0  0  0  0
    4.7350   -2.3407   -3.7512 C   0  0  0  0  0
    4.8262   -3.3629   -2.8717 N   0  0  0  0  0
    3.6832   -3.8456   -2.2938 C   0  0  0  0  0
    2.4314   -3.3392   -2.6163 C   0  0  0  0  0
    2.3625   -2.2407   -3.4886 C   0  0  0  0  0
    3.5275   -1.7356   -4.0605 C   0  0  0  0  0
    1.2317   -3.9178   -2.1478 N   0  0  0  0  0
    0.0372   -3.2565   -2.2513 N   0  0  0  0  0
   -0.8299   -4.1637   -1.8046 C   0  0  0  0  0
   -0.1659   -5.3607   -1.5356 C   0  0  0  0  0
    1.1346   -5.2310   -1.8051 N   0  0  0  0  0
    3.9295   -4.6739   -1.0579 C   0  0  0  0  0
    3.2461   -4.4550   -0.0581 O   0  0  0  0  0
    5.0000   -5.5552   -1.0262 N   0  0  0  0  0
    5.9327   -5.9281   -2.0884 C   0  0  0  0  0
    6.9584   -6.7790   -1.3105 C   0  0  0  0  0
    7.0170   -6.0108    0.0119 C   0  0  0  0  0
    5.5024   -6.1181    0.2289 C   0  0  0  0  0
    5.2885   -7.6536    0.2177 C   0  0  0  0  0
    6.3114   -8.1025   -0.8580 C   0  0  0  0  0
    5.6276   -8.1479    1.5186 O   0  0  0  0  0
    5.2042   -9.4351    1.7648 C   0  0  0  0  0
    4.9077  -10.2555    0.7364 N   0  0  0  0  0
    4.5367  -11.5184    1.0518 C   0  0  0  0  0
    4.4467  -12.0030    2.3495 C   0  0  0  0  0
    4.7728  -11.1264    3.3895 C   0  0  0  0  0
    5.1669   -9.8245    3.0931 C   0  0  0  0  0
    4.0069  -13.4084    2.6178 C   0  0  0  0  0
    4.9217  -14.1134    3.3392 F   0  0  0  0  0
    2.8485  -13.4629    3.3314 F   0  0  0  0  0
    3.7828  -14.1366    1.4890 F   0  0  0  0  0
    6.8540   -2.4851   -4.0660 H   0  0  0  0  0
    6.2224   -0.8280   -4.0279 H   0  0  0  0  0
    5.9433   -1.8663   -5.4530 H   0  0  0  0  0
    1.4081   -1.7882   -3.7523 H   0  0  0  0  0
    3.4828   -0.8950   -4.7457 H   0  0  0  0  0
   -1.8780   -3.9175   -1.7178 H   0  0  0  0  0
   -0.5561   -6.3052   -1.1815 H   0  0  0  0  0
    6.4245   -5.0427   -2.4960 H   0  0  0  0  0
    5.4097   -6.4722   -2.8799 H   0  0  0  0  0
    7.9089   -6.9090   -1.8309 H   0  0  0  0  0
    7.3594   -4.9772   -0.1130 H   0  0  0  0  0
    7.6134   -6.5048    0.7855 H   0  0  0  0  0
    5.1352   -5.6115    1.1249 H   0  0  0  0  0
    4.2525   -7.8982   -0.0506 H   0  0  0  0  0
    7.0705   -8.7729   -0.4391 H   0  0  0  0  0
    5.8201   -8.6098   -1.6948 H   0  0  0  0  0
    4.3075  -12.1466    0.1929 H   0  0  0  0  0
    4.7210  -11.4524    4.4264 H   0  0  0  0  0
    5.4303   -9.1249    3.8788 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  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 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
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 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691825

>  <PubChem CID>
86271694

>  <Formula>
C21H19F3N6O2

>  <Molecular Weight>
444.418000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CC3C(C4)OC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CC3C(C4)OC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H19F3N6O2/c1-12-2-4-15(30-26-6-7-27-30)19(28-12)20(31)29-11-13-8-16(29)17(9-13)32-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,16-17H,8-9,11H2,1H3

>  <InChI Key>
DIVFYQCMVDWPOD-UHFFFAOYSA-N

