
 CHEMBL1099113

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.0912   -1.5429   -1.2121 C   0  0  0  0  0
    3.4632   -1.2163   -0.7029 C   0  0  0  0  0
    3.8846    0.0641   -0.8390 N   0  0  0  0  0
    5.0970    0.4008   -0.3629 C   0  0  0  0  0
    5.9393   -0.5305    0.2709 C   0  0  0  0  0
    5.4866   -1.8492    0.3956 C   0  0  0  0  0
    4.2324   -2.1972   -0.0925 C   0  0  0  0  0
    7.1889   -0.1271    0.7616 C   0  0  0  0  0
    7.6017    1.2007    0.6303 C   0  0  0  0  0
    6.7886    2.1526   -0.0029 C   0  0  0  0  0
    5.5423    1.7125   -0.4919 C   0  0  0  0  0
    7.2194    3.5617   -0.1468 C   0  0  0  0  0
    6.3171    4.6265    0.0105 C   0  0  0  0  0
    6.7167    5.9744   -0.1170 C   0  0  0  0  0
    8.0569    6.3016   -0.4073 C   0  0  0  0  0
    8.9554    5.2298   -0.5693 C   0  0  0  0  0
    8.5471    3.8949   -0.4437 C   0  0  0  0  0
    8.5640    7.6885   -0.5340 C   0  0  0  0  0
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    4.8584    7.7616    0.2082 N   0  0  0  0  0
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    3.8658   -3.2136    0.0063 H   0  0  0  0  0
    7.8447   -0.8397    1.2567 H   0  0  0  0  0
    8.5670    1.4841    1.0452 H   0  0  0  0  0
    4.8812    2.4084   -1.0052 H   0  0  0  0  0
    5.2753    4.4142    0.2551 H   0  0  0  0  0
   10.0000    5.4261   -0.8102 H   0  0  0  0  0
    9.2913    3.1149   -0.5962 H   0  0  0  0  0
   10.2249    7.4027    0.8352 H   0  0  0  0  0
   11.1081    9.6841    0.6063 H   0  0  0  0  0
    9.9647   11.3303   -0.8557 H   0  0  0  0  0
    7.9380   10.6585   -2.1178 H   0  0  0  0  0
    7.0716    8.3723   -1.9588 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
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  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
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M  END

>  <Chemical Name>
CHEMBL1099113

>  <PubChem CID>
46888045

>  <Formula>
C23H16N2

>  <Molecular Weight>
320.395000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C23H16N2/c1-16-7-8-18-9-10-20(14-23(18)25-16)19-11-12-22(21(13-19)15-24)17-5-3-2-4-6-17/h2-14H,1H3

>  <InChI Key>
AGKCPUQJKJZENU-UHFFFAOYSA-N

