
 CHEMBL1099115

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.0625   -1.3040   -1.8478 C   0  0  0  0  0
    3.3443   -1.0340   -1.1189 C   0  0  0  0  0
    3.8695    0.2084   -1.2502 N   0  0  0  0  0
    4.9936    0.5115   -0.5765 C   0  0  0  0  0
    5.6405   -0.4159    0.2597 C   0  0  0  0  0
    5.0821   -1.6936    0.3806 C   0  0  0  0  0
    3.9161   -2.0058   -0.3095 C   0  0  0  0  0
    6.8047   -0.0477    0.9484 C   0  0  0  0  0
    7.3237    1.2422    0.8153 C   0  0  0  0  0
    6.7047    2.1891   -0.0144 C   0  0  0  0  0
    5.5418    1.7841   -0.6994 C   0  0  0  0  0
    7.2479    3.5581   -0.1620 C   0  0  0  0  0
    6.4049    4.6793   -0.2353 C   0  0  0  0  0
    6.9111    5.9884   -0.3748 C   0  0  0  0  0
    8.3005    6.2184   -0.4404 C   0  0  0  0  0
    9.1409    5.0916   -0.3682 C   0  0  0  0  0
    8.6270    3.7947   -0.2342 C   0  0  0  0  0
    8.9081    7.5599   -0.5661 C   0  0  0  0  0
    9.9108    7.9905    0.3087 C   0  0  0  0  0
   10.5318    9.1941    0.2538 N   0  0  0  0  0
   10.1304   10.0353   -0.7198 C   0  0  0  0  0
    9.1492    9.7220   -1.6431 C   0  0  0  0  0
    8.5424    8.4679   -1.5686 C   0  0  0  0  0
    5.9542    7.0615   -0.4314 C   0  0  0  0  0
    5.1667    7.9084   -0.5018 N   0  0  0  0  0
    1.9229   -2.3749   -2.0266 H   0  0  0  0  0
    2.0660   -0.8007   -2.8199 H   0  0  0  0  0
    1.2176   -0.9313   -1.2607 H   0  0  0  0  0
    5.5444   -2.4457    1.0144 H   0  0  0  0  0
    3.4681   -2.9891   -0.2127 H   0  0  0  0  0
    7.3096   -0.7576    1.5995 H   0  0  0  0  0
    8.2148    1.5009    1.3838 H   0  0  0  0  0
    5.0333    2.4764   -1.3680 H   0  0  0  0  0
    5.3246    4.5425   -0.1680 H   0  0  0  0  0
   10.2230    5.2094   -0.4293 H   0  0  0  0  0
    9.3313    2.9647   -0.2018 H   0  0  0  0  0
   10.2602    7.3542    1.1190 H   0  0  0  0  0
   10.6337   10.9977   -0.7402 H   0  0  0  0  0
    8.8602   10.4364   -2.4062 H   0  0  0  0  0
    7.7832    8.2146   -2.3052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 25  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1099115

>  <PubChem CID>
46888047

>  <Formula>
C22H15N3

>  <Molecular Weight>
321.383000

>  <IUPAC Name>
5-(2-methylquinolin-7-yl)-2-pyridin-3-ylbenzonitrile

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C=CC(=C2)C3=CC(=C(C=C3)C4=CN=CC=C4)C#N

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C=CC(=C2)C3=CC(=C(C=C3)C4=CN=CC=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H15N3/c1-15-4-5-16-6-7-18(12-22(16)25-15)17-8-9-21(20(11-17)13-23)19-3-2-10-24-14-19/h2-12,14H,1H3

>  <InChI Key>
DISGEWVPWGIQEV-UHFFFAOYSA-N

