
 CHEMBL1099112

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.9453   -0.0516   -0.4216 C   0  0  0  0  0
    2.4294   -0.1088   -0.2146 C   0  0  0  0  0
    3.1161    1.0523   -0.3353 N   0  0  0  0  0
    4.4458    1.0398   -0.1358 C   0  0  0  0  0
    5.1490   -0.1382    0.1821 C   0  0  0  0  0
    4.4195   -1.3270    0.2954 C   0  0  0  0  0
    3.0433   -1.3137    0.0979 C   0  0  0  0  0
    6.5388   -0.1015    0.3774 C   0  0  0  0  0
    7.2334    1.1025    0.2623 C   0  0  0  0  0
    6.5523    2.2853   -0.0463 C   0  0  0  0  0
    5.1617    2.2254   -0.2449 C   0  0  0  0  0
    7.2775    3.5587   -0.1723 C   0  0  0  0  0
    7.2034    4.5769    0.8026 C   0  0  0  0  0
    7.9145    5.7755    0.6307 C   0  0  0  0  0
    8.7007    5.9639   -0.5029 C   0  0  0  0  0
    8.7890    4.9705   -1.4717 C   0  0  0  0  0
    8.0822    3.7770   -1.3070 C   0  0  0  0  0
    9.5714    7.4335   -0.7036 Cl  0  0  0  0  0
    6.4245    4.4188    1.9992 C   0  0  0  0  0
    5.8100    4.3198    2.9782 N   0  0  0  0  0
    0.6478   -0.7326   -1.2249 H   0  0  0  0  0
    0.6290    0.9594   -0.6981 H   0  0  0  0  0
    0.4254   -0.3320    0.4995 H   0  0  0  0  0
    4.9143   -2.2628    0.5415 H   0  0  0  0  0
    2.4654   -2.2275    0.1899 H   0  0  0  0  0
    7.0860   -1.0085    0.6242 H   0  0  0  0  0
    8.3098    1.1110    0.4228 H   0  0  0  0  0
    4.6081    3.1292   -0.4932 H   0  0  0  0  0
    7.8559    6.5592    1.3848 H   0  0  0  0  0
    9.4021    5.1160   -2.3576 H   0  0  0  0  0
    8.1557    3.0103   -2.0785 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  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 24  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1099112

>  <PubChem CID>
46888044

>  <Formula>
C17H11ClN2

>  <Molecular Weight>
278.739000

>  <IUPAC Name>
5-chloro-2-(2-methylquinolin-7-yl)benzonitrile

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C17H11ClN2/c1-11-2-3-12-4-5-13(9-17(12)20-11)16-7-6-15(18)8-14(16)10-19/h2-9H,1H3

>  <InChI Key>
BYFVDRQULSVRKZ-UHFFFAOYSA-N

