
 CHEMBL563771

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.4550    0.2428    2.4438 C   0  0  0  0  0
    2.3661    1.2479    2.6908 C   0  0  0  0  0
    2.1164    2.3040    1.7936 C   0  0  0  0  0
    1.0421    3.1775    2.0175 C   0  0  0  0  0
    0.2377    3.0278    3.1478 C   0  0  0  0  0
    0.4904    1.9896    4.0335 C   0  0  0  0  0
    1.5352    1.0982    3.8130 C   0  0  0  0  0
   -0.2943    1.8329    5.1079 F   0  0  0  0  0
    2.8784    2.3641    0.6450 O   0  0  0  0  0
    3.3303    3.6005    0.2065 C   0  0  0  0  0
    3.4488    4.6417    1.0598 N   0  0  0  0  0
    3.9417    5.7849    0.5152 C   0  0  0  0  0
    4.2959    5.9055   -0.8286 C   0  0  0  0  0
    4.1958    4.8526   -1.6749 N   0  0  0  0  0
    3.7110    3.7044   -1.1260 C   0  0  0  0  0
    4.8720    7.1465   -1.3399 C   0  0  0  0  0
    5.5169    7.9912   -0.5531 N   0  0  0  0  0
    6.0970    8.9514   -1.3126 N   0  0  0  0  0
    5.7768    8.7335   -2.5704 C   0  0  0  0  0
    4.9443    7.6150   -2.6558 N   0  0  0  0  0
    4.2667    7.1470   -3.8219 C   0  0  0  0  0
    2.9951    6.5863   -3.7421 C   0  0  0  0  0
    2.2784    6.1588   -4.8137 N   0  0  0  0  0
    2.8526    6.3015   -6.0249 C   0  0  0  0  0
    4.1000    6.8652   -6.2165 C   0  0  0  0  0
    4.8232    7.2778   -5.0979 C   0  0  0  0  0
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    1.1561    4.9542   -6.8873 C   0  0  0  0  0
    6.1639    9.6606   -3.6624 C   0  0  0  0  0
    4.3426    0.7166    2.0135 H   0  0  0  0  0
    3.0962   -0.5358    1.7634 H   0  0  0  0  0
    3.7696   -0.2316    3.3799 H   0  0  0  0  0
    0.8222    3.9781    1.3172 H   0  0  0  0  0
   -0.5875    3.7069    3.3347 H   0  0  0  0  0
    1.6885    0.2877    4.5201 H   0  0  0  0  0
    4.0527    6.6157    1.2071 H   0  0  0  0  0
    3.6351    2.8564   -1.7979 H   0  0  0  0  0
    2.4561    6.4860   -2.8047 H   0  0  0  0  0
    4.5103    6.9598   -7.2158 H   0  0  0  0  0
    5.8265    7.6528   -5.2635 H   0  0  0  0  0
    0.7369    4.6320   -7.8456 H   0  0  0  0  0
    0.3452    5.3980   -6.3007 H   0  0  0  0  0
    1.5649    4.0682   -6.3889 H   0  0  0  0  0
    5.3142    9.9196   -4.2998 H   0  0  0  0  0
    6.9693    9.2350   -4.2680 H   0  0  0  0  0
    6.5446   10.5973   -3.2404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
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  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL563771

>  <PubChem CID>
45273367

>  <Formula>
C20H17FN6O2

>  <Molecular Weight>
392.394000

>  <IUPAC Name>
2-(4-fluoro-2-methylphenoxy)-5-[4-(6-methoxypyridin-3-yl)-5-methyl-1,2,4-triazol-3-yl]pyrazine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)OC2=NC=C(N=C2)C3=NN=C(N3C4=CN=C(C=C4)OC)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)OC2=NC=C(N=C2)C3=NN=C(N3C4=CN=C(C=C4)OC)C

>  <InChI Std. ID>
InChI=1S/C20H17FN6O2/c1-12-8-14(21)4-6-17(12)29-19-11-22-16(10-24-19)20-26-25-13(2)27(20)15-5-7-18(28-3)23-9-15/h4-11H,1-3H3

>  <InChI Key>
BDHILEZTYXNNPL-UHFFFAOYSA-N

