
 CHEMBL489386

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.3834   -2.0317    2.3635 C   0  0  0  0  0
    3.2363   -2.8854    1.4423 C   0  0  0  0  0
    3.4171   -2.2174    0.1928 O   0  0  0  0  0
    4.6515   -1.6976   -0.0864 C   0  0  0  0  0
    5.0057   -1.5537   -1.4360 C   0  0  0  0  0
    6.2427   -1.0068   -1.8071 C   0  0  0  0  0
    7.1654   -0.6117   -0.8327 C   0  0  0  0  0
    6.7857   -0.7188    0.5153 C   0  0  0  0  0
    5.5423   -1.2452    0.8864 C   0  0  0  0  0
    8.4661   -0.0008   -1.1453 C   0  0  0  0  0
    8.9899    0.9556   -0.4006 N   0  0  0  0  0
   10.1156    1.4206   -1.0015 N   0  0  0  0  0
   10.3121    0.7342   -2.1065 C   0  0  0  0  0
    9.3158   -0.2324   -2.2321 N   0  0  0  0  0
    9.2461   -1.2688   -3.1977 C   0  0  0  0  0
    8.8809   -2.5618   -2.8317 C   0  0  0  0  0
    8.7999   -3.5955   -3.7027 N   0  0  0  0  0
    9.0868   -3.3333   -4.9956 C   0  0  0  0  0
    9.4575   -2.0811   -5.4547 C   0  0  0  0  0
    9.5417   -1.0334   -4.5408 C   0  0  0  0  0
    9.0010   -4.3263   -5.9486 O   0  0  0  0  0
    8.7377   -5.6129   -5.3989 C   0  0  0  0  0
   11.5242    0.8801   -2.9554 C   0  0  0  0  0
   11.1652    1.6881   -4.0747 O   0  0  0  0  0
   12.3099    2.1049   -4.8071 C   0  0  0  0  0
    3.9340   -2.0510   -2.7011 Cl  0  0  0  0  0
    2.2228   -2.5361    3.3212 H   0  0  0  0  0
    1.4089   -1.8325    1.9061 H   0  0  0  0  0
    2.8513   -1.0607    2.5498 H   0  0  0  0  0
    2.6995   -3.8166    1.2279 H   0  0  0  0  0
    4.1772   -3.1808    1.9188 H   0  0  0  0  0
    6.4580   -0.8810   -2.8649 H   0  0  0  0  0
    7.4565   -0.3635    1.2980 H   0  0  0  0  0
    5.2908   -1.2628    1.9432 H   0  0  0  0  0
    8.6651   -2.8393   -1.8044 H   0  0  0  0  0
    9.6634   -1.9219   -6.5078 H   0  0  0  0  0
    9.7814   -0.0434   -4.9182 H   0  0  0  0  0
    8.6726   -6.3214   -6.2300 H   0  0  0  0  0
    7.7806   -5.6364   -4.8675 H   0  0  0  0  0
    9.5588   -5.9349   -4.7491 H   0  0  0  0  0
   11.9141   -0.0858   -3.2913 H   0  0  0  0  0
   12.3088    1.3804   -2.3746 H   0  0  0  0  0
   12.9414    2.7530   -4.1925 H   0  0  0  0  0
   11.9719    2.6722   -5.6787 H   0  0  0  0  0
   12.8807    1.2379   -5.1534 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489386

>  <PubChem CID>
44579441

>  <Formula>
C18H19ClN4O3

>  <Molecular Weight>
374.825000

>  <IUPAC Name>
5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C(C=C(C=C1)C2=NN=C(N2C3=CN=C(C=C3)OC)COC)Cl

>  <Isomeric SMILES>
CCOC1=C(C=C(C=C1)C2=NN=C(N2C3=CN=C(C=C3)OC)COC)Cl

>  <InChI Std. ID>
InChI=1S/C18H19ClN4O3/c1-4-26-15-7-5-12(9-14(15)19)18-22-21-16(11-24-2)23(18)13-6-8-17(25-3)20-10-13/h5-10H,4,11H2,1-3H3

>  <InChI Key>
ATFKUEIQKWUBJO-UHFFFAOYSA-N

