
 CHEMBL233418

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.9174    0.0450   -0.0432 C   0  0  0  0  0
    2.4131   -0.0600   -0.0481 C   0  0  0  0  0
    3.1126    1.0980   -0.1189 N   0  0  0  0  0
    4.4559    1.0437   -0.0999 C   0  0  0  0  0
    5.1591   -0.1719   -0.0075 C   0  0  0  0  0
    4.4163   -1.3554    0.0707 C   0  0  0  0  0
    3.0271   -1.3006    0.0554 C   0  0  0  0  0
    6.5619   -0.1749    0.0089 C   0  0  0  0  0
    7.2693    1.0264   -0.0608 C   0  0  0  0  0
    6.5932    2.2507   -0.1491 C   0  0  0  0  0
    5.1860    2.2241   -0.1693 C   0  0  0  0  0
    7.3273    3.5237   -0.2100 C   0  0  0  0  0
    8.3788    3.7291   -1.1066 C   0  0  0  0  0
    9.1001    4.8734   -1.2057 N   0  0  0  0  0
    8.7584    5.8809   -0.3709 C   0  0  0  0  0
    7.7324    5.7944    0.5562 C   0  0  0  0  0
    7.0116    4.5995    0.6339 C   0  0  0  0  0
    7.4310    6.8992    1.4075 C   0  0  0  0  0
    7.1875    7.7990    2.1011 N   0  0  0  0  0
    0.4775   -0.6876   -0.7273 H   0  0  0  0  0
    0.5977    1.0408   -0.3666 H   0  0  0  0  0
    0.5341   -0.1308    0.9665 H   0  0  0  0  0
    4.9115   -2.3198    0.1473 H   0  0  0  0  0
    2.4400   -2.2106    0.1222 H   0  0  0  0  0
    7.1116   -1.1106    0.0829 H   0  0  0  0  0
    8.3571    0.9943   -0.0279 H   0  0  0  0  0
    4.6254    3.1540   -0.2511 H   0  0  0  0  0
    8.6792    2.9527   -1.8073 H   0  0  0  0  0
    9.3561    6.7833   -0.4778 H   0  0  0  0  0
    6.2085    4.5018    1.3633 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  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 23  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 27  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 30  1  0  0  0
 18 19  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL233418

>  <PubChem CID>
44178396

>  <Formula>
C16H11N3

>  <Molecular Weight>
245.285000

>  <IUPAC Name>
5-(2-methylquinolin-7-yl)pyridine-3-carbonitrile

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H11N3/c1-11-2-3-13-4-5-14(7-16(13)19-11)15-6-12(8-17)9-18-10-15/h2-7,9-10H,1H3

>  <InChI Key>
AYJCNPHACWMDIG-UHFFFAOYSA-N

