
 CHEMBL551395

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.8450    3.4929   -0.1773 C   0  0  0  0  0
    4.5142    2.7908    1.1330 C   0  0  0  0  0
    5.5612    1.7902    1.5679 C   0  0  0  0  0
    6.2995    2.0469    2.7372 C   0  0  0  0  0
    7.2720    1.1515    3.1849 C   0  0  0  0  0
    7.5376   -0.0040    2.4596 C   0  0  0  0  0
    6.8211   -0.2716    1.2946 C   0  0  0  0  0
    5.8078    0.5975    0.8628 C   0  0  0  0  0
    5.0846    0.3728   -0.2915 O   0  0  0  0  0
    4.7750   -0.9325   -0.6352 C   0  0  0  0  0
    4.5169   -1.8503    0.3239 N   0  0  0  0  0
    4.2142   -3.0932   -0.1284 C   0  0  0  0  0
    4.1824   -3.4241   -1.4803 C   0  0  0  0  0
    4.4183   -2.4961   -2.4417 N   0  0  0  0  0
    4.7006   -1.2446   -1.9865 C   0  0  0  0  0
    3.8070   -4.7638   -1.9141 C   0  0  0  0  0
    2.9264   -5.5066   -1.2674 N   0  0  0  0  0
    2.6475   -6.6058   -2.0147 N   0  0  0  0  0
    3.3886   -6.5677   -3.1016 C   0  0  0  0  0
    4.2069   -5.4387   -3.0672 N   0  0  0  0  0
    5.2726   -5.1230   -3.9526 C   0  0  0  0  0
    5.1860   -5.3875   -5.3136 C   0  0  0  0  0
    6.1774   -5.1361   -6.2030 N   0  0  0  0  0
    7.3082   -4.5881   -5.7124 C   0  0  0  0  0
    7.4999   -4.2981   -4.3737 C   0  0  0  0  0
    6.4622   -4.5613   -3.4775 C   0  0  0  0  0
    8.3641   -4.3144   -6.5584 O   0  0  0  0  0
    7.9777   -4.2932   -7.9291 C   0  0  0  0  0
    3.4161   -7.6625   -4.1022 C   0  0  0  0  0
    4.1157    4.2866   -0.3710 H   0  0  0  0  0
    4.8120    2.8049   -1.0272 H   0  0  0  0  0
    5.8415    3.9455   -0.1483 H   0  0  0  0  0
    3.5425    2.2883    1.0601 H   0  0  0  0  0
    4.3965    3.5594    1.9081 H   0  0  0  0  0
    6.1164    2.9505    3.3154 H   0  0  0  0  0
    7.8234    1.3583    4.0986 H   0  0  0  0  0
    8.2980   -0.7013    2.8008 H   0  0  0  0  0
    7.0550   -1.1759    0.7404 H   0  0  0  0  0
    3.9944   -3.8275    0.6409 H   0  0  0  0  0
    4.8762   -0.4921   -2.7467 H   0  0  0  0  0
    4.2887   -5.7808   -5.7800 H   0  0  0  0  0
    8.4361   -3.8711   -4.0339 H   0  0  0  0  0
    6.6260   -4.3486   -2.4270 H   0  0  0  0  0
    8.8572   -4.0170   -8.5191 H   0  0  0  0  0
    7.2067   -3.5351   -8.1066 H   0  0  0  0  0
    7.6456   -5.2796   -8.2702 H   0  0  0  0  0
    4.4375   -7.9740   -4.3371 H   0  0  0  0  0
    2.9000   -7.3647   -5.0189 H   0  0  0  0  0
    2.8919   -8.5408   -3.7087 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  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
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 13 14  1  0  0  0
 13 16  1  0  0  0
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 15 40  1  0  0  0
 16 20  1  0  0  0
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 17 18  1  0  0  0
 18 19  2  0  0  0
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 19 29  1  0  0  0
 20 21  1  0  0  0
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 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL551395

>  <PubChem CID>
45269934

>  <Formula>
C21H20N6O2

>  <Molecular Weight>
388.431000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC=CC=C1OC2=NC=C(N=C2)C3=NN=C(N3C4=CN=C(C=C4)OC)C

>  <Isomeric SMILES>
CCC1=CC=CC=C1OC2=NC=C(N=C2)C3=NN=C(N3C4=CN=C(C=C4)OC)C

>  <InChI Std. ID>
InChI=1S/C21H20N6O2/c1-4-15-7-5-6-8-18(15)29-20-13-22-17(12-24-20)21-26-25-14(2)27(21)16-9-10-19(28-3)23-11-16/h5-13H,4H2,1-3H3

>  <InChI Key>
BRALWNLHOJVISW-UHFFFAOYSA-N

