
 CHEMBL3691807

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.4099   -0.1371    1.8162 C   0  0  0  0  0
    3.6367   -0.2834    0.9692 C   0  0  0  0  0
    4.0310   -1.5401    0.6748 N   0  0  0  0  0
    5.1240   -1.7274   -0.1292 C   0  0  0  0  0
    5.8457   -0.6586   -0.6433 C   0  0  0  0  0
    5.4441    0.6409   -0.2898 C   0  0  0  0  0
    4.3222    0.8305    0.5137 C   0  0  0  0  0
    6.9266   -0.8168   -1.5340 N   0  0  0  0  0
    7.8209    0.1983   -1.7404 N   0  0  0  0  0
    8.6260   -0.3181   -2.6704 C   0  0  0  0  0
    8.1402   -1.5614   -3.0752 C   0  0  0  0  0
    7.0294   -1.8603   -2.3995 N   0  0  0  0  0
    5.6038   -3.1531   -0.1537 C   0  0  0  0  0
    6.8041   -3.3830   -0.0069 O   0  0  0  0  0
    4.6681   -4.1737   -0.2167 N   0  0  0  0  0
    5.0330   -5.5749   -0.0521 C   0  0  0  0  0
    3.6650   -6.2774   -0.2076 C   0  0  0  0  0
    2.7269   -5.2533    0.4332 C   0  0  0  0  0
    3.2211   -4.1177   -0.4672 C   0  0  0  0  0
    2.9920   -4.6796   -1.8938 C   0  0  0  0  0
    3.2001   -6.1978   -1.6753 C   0  0  0  0  0
    1.6650   -4.3642   -2.3237 O   0  0  0  0  0
    1.5646   -4.3555   -3.6967 C   0  0  0  0  0
    2.3455   -5.1844   -4.4235 N   0  0  0  0  0
    2.1893   -5.1093   -5.7669 C   0  0  0  0  0
    1.2860   -4.2496   -6.3806 C   0  0  0  0  0
    0.4839   -3.4305   -5.6338 N   0  0  0  0  0
    0.6391   -3.5120   -4.2876 C   0  0  0  0  0
    1.2108   -4.2204   -7.8925 C   0  0  0  0  0
   -0.0333   -4.4979   -8.3747 F   0  0  0  0  0
    1.5625   -3.0146   -8.4217 F   0  0  0  0  0
    2.0390   -5.1296   -8.4898 F   0  0  0  0  0
    2.0475   -1.1170    2.1448 H   0  0  0  0  0
    1.6123    0.3458    1.2437 H   0  0  0  0  0
    2.6307    0.4588    2.7061 H   0  0  0  0  0
    5.9764    1.5147   -0.6628 H   0  0  0  0  0
    3.9924    1.8328    0.7681 H   0  0  0  0  0
    9.4920    0.2356   -3.0066 H   0  0  0  0  0
    8.5230   -2.2424   -3.8237 H   0  0  0  0  0
    5.4565   -5.7108    0.9482 H   0  0  0  0  0
    5.7646   -5.8720   -0.8096 H   0  0  0  0  0
    3.6313   -7.2856    0.2094 H   0  0  0  0  0
    2.9450   -5.0859    1.4940 H   0  0  0  0  0
    1.6646   -5.4850    0.3062 H   0  0  0  0  0
    2.7327   -3.1618   -0.2966 H   0  0  0  0  0
    3.7456   -4.2528   -2.5716 H   0  0  0  0  0
    2.2646   -6.7527   -1.8156 H   0  0  0  0  0
    3.9517   -6.6055   -2.3580 H   0  0  0  0  0
    2.8309   -5.7747   -6.3376 H   0  0  0  0  0
    0.0095   -2.8599   -3.6926 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
 28 50  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691807

>  <PubChem CID>
86271695

>  <Formula>
C20H18F3N7O2

>  <Molecular Weight>
445.406000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C20H18F3N7O2/c1-11-2-3-13(30-26-4-5-27-30)18(28-11)19(31)29-10-12-6-14(29)15(7-12)32-17-9-24-16(8-25-17)20(21,22)23/h2-5,8-9,12,14-15H,6-7,10H2,1H3

>  <InChI Key>
CKWUPZSHHCLQII-UHFFFAOYSA-N

