
 CHEMBL492029

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.9930    0.5277   -3.2333 C   0  0  0  0  0
    3.0435    1.4305   -2.0167 C   0  0  0  0  0
    3.8418    0.7900   -1.0178 O   0  0  0  0  0
    3.8767    1.5095    0.2185 C   0  0  0  0  0
    4.7361    2.7100    0.0538 C   0  0  0  0  0
    4.2428    3.9201   -0.1131 N   0  0  0  0  0
    5.2758    4.7947   -0.1997 N   0  0  0  0  0
    6.4126    4.1267   -0.1140 C   0  0  0  0  0
    6.1236    2.7823    0.1456 N   0  0  0  0  0
    7.0284    1.7491    0.5168 C   0  0  0  0  0
    6.8378    0.4310    0.1185 C   0  0  0  0  0
    7.6368   -0.5973    0.4930 N   0  0  0  0  0
    8.6875   -0.3003    1.2829 C   0  0  0  0  0
    8.9933    0.9850    1.6939 C   0  0  0  0  0
    8.1405    2.0233    1.3198 C   0  0  0  0  0
    9.5332   -1.3040    1.7031 O   0  0  0  0  0
    8.9027   -2.5815    1.6867 C   0  0  0  0  0
    7.7173    4.7610   -0.3412 C   0  0  0  0  0
    7.9112    6.0845    0.0830 C   0  0  0  0  0
    9.1257    6.7556   -0.1353 C   0  0  0  0  0
   10.1727    6.0867   -0.7879 C   0  0  0  0  0
    9.9819    4.7759   -1.2304 C   0  0  0  0  0
    8.7575    4.1271   -1.0296 C   0  0  0  0  0
   11.3462    6.7817   -0.9151 O   0  0  0  0  0
   12.2126    6.3832   -1.9768 C   0  0  0  0  0
   13.3812    7.3514   -2.0149 C   0  0  0  0  0
    9.2799    8.1835    0.3095 C   0  0  0  0  0
    2.4162    0.9919   -4.0384 H   0  0  0  0  0
    2.5360   -0.4346   -2.9799 H   0  0  0  0  0
    4.0034    0.3152   -3.5990 H   0  0  0  0  0
    2.0309    1.6010   -1.6360 H   0  0  0  0  0
    3.4903    2.3885   -2.3007 H   0  0  0  0  0
    4.2626    0.8448    0.9968 H   0  0  0  0  0
    2.8601    1.7863    0.5198 H   0  0  0  0  0
    6.0527    0.1260   -0.5648 H   0  0  0  0  0
    9.8600    1.1691    2.3198 H   0  0  0  0  0
    8.3505    3.0201    1.6996 H   0  0  0  0  0
    9.6045   -3.3058    2.1129 H   0  0  0  0  0
    8.6690   -2.9050    0.6661 H   0  0  0  0  0
    8.0031   -2.5824    2.3143 H   0  0  0  0  0
    7.0939    6.6073    0.5810 H   0  0  0  0  0
   10.7689    4.2233   -1.7330 H   0  0  0  0  0
    8.6379    3.1209   -1.4250 H   0  0  0  0  0
   11.6767    6.4188   -2.9332 H   0  0  0  0  0
   12.6044    5.3753   -1.8014 H   0  0  0  0  0
   13.0296    8.3827   -2.1197 H   0  0  0  0  0
   14.0529    7.1177   -2.8458 H   0  0  0  0  0
   13.9488    7.3009   -1.0794 H   0  0  0  0  0
    8.3472    8.5773    0.7278 H   0  0  0  0  0
    9.5486    8.8180   -0.5420 H   0  0  0  0  0
   10.0533    8.2606    1.0791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  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
 11 35  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL492029

>  <PubChem CID>
44579399

>  <Formula>
C20H24N4O3

>  <Molecular Weight>
368.437000

>  <IUPAC Name>
5-[3-(ethoxymethyl)-5-(4-ethoxy-3-methylphenyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCC1=NN=C(N1C2=CN=C(C=C2)OC)C3=CC(=C(C=C3)OCC)C

>  <Isomeric SMILES>
CCOCC1=NN=C(N1C2=CN=C(C=C2)OC)C3=CC(=C(C=C3)OCC)C

>  <InChI Std. ID>
InChI=1S/C20H24N4O3/c1-5-26-13-18-22-23-20(15-7-9-17(27-6-2)14(3)11-15)24(18)16-8-10-19(25-4)21-12-16/h7-12H,5-6,13H2,1-4H3

>  <InChI Key>
CMWAFGVDYAWHSS-UHFFFAOYSA-N

