
 CHEMBL549494

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.2634    2.4045    2.4897 C   0  0  0  0  0
    3.3725    1.2931    2.9656 C   0  0  0  0  0
    2.2816    0.8360    2.2080 C   0  0  0  0  0
    1.5090   -0.2417    2.6644 C   0  0  0  0  0
    1.7636   -0.8112    3.9133 C   0  0  0  0  0
    2.8059   -0.3236    4.6969 C   0  0  0  0  0
    3.6002    0.7147    4.2185 C   0  0  0  0  0
    4.6086    1.1551    4.9843 F   0  0  0  0  0
    2.0838    1.4196    0.9771 O   0  0  0  0  0
    0.8125    1.6566    0.5237 C   0  0  0  0  0
    0.6816    1.5884   -0.8195 N   0  0  0  0  0
   -0.5487    1.8757   -1.3156 C   0  0  0  0  0
   -1.6243    2.2423   -0.5136 C   0  0  0  0  0
   -1.4993    2.3131    0.8330 N   0  0  0  0  0
   -0.2604    2.0346    1.3269 C   0  0  0  0  0
   -2.9359    2.5128   -1.0966 C   0  0  0  0  0
   -3.3311    1.9691   -2.2347 N   0  0  0  0  0
   -4.6398    2.2642   -2.4344 N   0  0  0  0  0
   -5.0495    3.0255   -1.4428 C   0  0  0  0  0
   -3.9875    3.2719   -0.5710 N   0  0  0  0  0
   -3.9783    4.1663    0.5370 C   0  0  0  0  0
   -2.8438    4.9107    0.8474 C   0  0  0  0  0
   -2.7669    5.7983    1.8704 N   0  0  0  0  0
   -3.8733    5.9545    2.6239 C   0  0  0  0  0
   -5.0555    5.2746    2.3911 C   0  0  0  0  0
   -5.1080    4.3637    1.3352 C   0  0  0  0  0
   -3.8698    6.8331    3.6874 O   0  0  0  0  0
   -2.5896    7.4068    3.9313 C   0  0  0  0  0
   -6.4077    3.6204   -1.3926 C   0  0  0  0  0
    4.3726    2.3900    1.4008 H   0  0  0  0  0
    5.2717    2.3021    2.9043 H   0  0  0  0  0
    3.8537    3.3707    2.7948 H   0  0  0  0  0
    0.7132   -0.6586    2.0510 H   0  0  0  0  0
    1.1566   -1.6394    4.2696 H   0  0  0  0  0
    3.0184   -0.7541    5.6707 H   0  0  0  0  0
   -0.6426    1.8040   -2.3958 H   0  0  0  0  0
   -0.1637    2.1404    2.4029 H   0  0  0  0  0
   -1.9315    4.8615    0.2602 H   0  0  0  0  0
   -5.9155    5.4389    3.0315 H   0  0  0  0  0
   -6.0235    3.7984    1.2029 H   0  0  0  0  0
   -2.6817    8.0713    4.7957 H   0  0  0  0  0
   -2.2552    8.0118    3.0812 H   0  0  0  0  0
   -1.8516    6.6362    4.1812 H   0  0  0  0  0
   -6.3739    4.6976   -1.2056 H   0  0  0  0  0
   -7.0216    3.1296   -0.6329 H   0  0  0  0  0
   -6.9146    3.4758   -2.3539 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
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  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 35  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 15 37  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 27 28  1  0  0  0
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 29 44  1  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549494

>  <PubChem CID>
45271580

>  <Formula>
C20H17FN6O2

>  <Molecular Weight>
392.394000

>  <IUPAC Name>
2-(3-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=C1F)OC2=NC=C(N=C2)C3=NN=C(N3C4=CN=C(C=C4)OC)C

>  <Isomeric SMILES>
CC1=C(C=CC=C1F)OC2=NC=C(N=C2)C3=NN=C(N3C4=CN=C(C=C4)OC)C

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

>  <InChI Key>
CFZOGYJFQBTDKQ-UHFFFAOYSA-N

