
 CHEMBL161724

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.3284    2.4151    1.3779 C   0  0  0  0  0
    3.0203    3.3695    2.3575 C   0  0  0  0  0
    2.6868    4.8311    2.0317 C   0  0  0  0  0
    2.5278    3.0635    3.7795 C   0  0  0  0  0
    4.4371    3.1374    2.3881 O   0  0  0  0  0
    5.1452    3.3473    1.1655 C   0  0  0  0  0
    6.6295    3.0698    1.3986 C   0  0  0  0  0
    7.4091    3.2646    0.2138 O   0  0  0  0  0
    7.8735    4.5561    0.0901 C   0  0  0  0  0
    7.1733    5.5671    0.6378 N   0  0  0  0  0
    7.6773    6.8153    0.4812 C   0  0  0  0  0
    8.8556    7.1105   -0.1986 C   0  0  0  0  0
    9.5378    6.0311   -0.7727 C   0  0  0  0  0
    9.0352    4.7367   -0.6378 C   0  0  0  0  0
    9.3291    8.4911   -0.2649 C   0  0  0  0  0
    8.7365    9.5464    0.2579 N   0  0  0  0  0
    9.5560   10.6150   -0.0067 C   0  0  0  0  0
   10.6826   10.2320   -0.7119 C   0  0  0  0  0
   10.4961    8.8781   -0.8761 N   0  0  0  0  0
   11.8480   10.9710   -1.2051 C   0  0  0  0  0
   12.8784   10.3275   -1.9114 C   0  0  0  0  0
   13.9934   11.0334   -2.3702 C   0  0  0  0  0
   14.0980   12.3999   -2.1310 C   0  0  0  0  0
   13.0857   13.0609   -1.4325 C   0  0  0  0  0
   11.9683   12.3492   -0.9733 C   0  0  0  0  0
   13.1929   14.4698   -1.1836 C   0  0  0  0  0
   13.2849   15.6066   -0.9857 N   0  0  0  0  0
    2.6908    1.3898    1.5139 H   0  0  0  0  0
    2.5358    2.6902    0.3381 H   0  0  0  0  0
    1.2414    2.4228    1.5081 H   0  0  0  0  0
    2.9585    5.0914    1.0037 H   0  0  0  0  0
    3.2395    5.5128    2.6881 H   0  0  0  0  0
    1.6156    5.0303    2.1452 H   0  0  0  0  0
    2.7740    2.0346    4.0658 H   0  0  0  0  0
    1.4448    3.1986    3.8713 H   0  0  0  0  0
    3.0189    3.7157    4.5113 H   0  0  0  0  0
    4.9972    4.3689    0.8105 H   0  0  0  0  0
    4.7806    2.6696    0.3870 H   0  0  0  0  0
    6.7446    2.0154    1.6788 H   0  0  0  0  0
    7.0254    3.6321    2.2554 H   0  0  0  0  0
    7.0865    7.6037    0.9438 H   0  0  0  0  0
   10.4635    6.1632   -1.3219 H   0  0  0  0  0
    9.5500    3.8865   -1.0708 H   0  0  0  0  0
    9.2873   11.6057    0.3375 H   0  0  0  0  0
   11.1278    8.2541   -1.3493 H   0  0  0  0  0
   12.8441    9.2628   -2.1222 H   0  0  0  0  0
   14.7793   10.5128   -2.9127 H   0  0  0  0  0
   14.9708   12.9419   -2.4903 H   0  0  0  0  0
   11.1925   12.8847   -0.4286 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 49  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL161724

>  <PubChem CID>
9930778

>  <Formula>
C21H22N4O2

>  <Molecular Weight>
362.433000

>  <IUPAC Name>
3-[2-[6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridin-3-yl]-1H-imidazol-5-yl]benzonitrile

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OCCOC1=NC=C(C=C1)C2=NC=C(N2)C3=CC=CC(=C3)C#N

>  <Isomeric SMILES>
CC(C)(C)OCCOC1=NC=C(C=C1)C2=NC=C(N2)C3=CC=CC(=C3)C#N

>  <InChI Std. ID>
InChI=1S/C21H22N4O2/c1-21(2,3)27-10-9-26-19-8-7-17(13-23-19)20-24-14-18(25-20)16-6-4-5-15(11-16)12-22/h4-8,11,13-14H,9-10H2,1-3H3,(H,24,25)

>  <InChI Key>
SDXRWXOUFKHXTG-UHFFFAOYSA-N

