
 CHEMBL185333

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6797    0.3260    0.0515 C   0  0  0  0  0
    2.1632    0.2522    0.2557 C   0  0  0  0  0
    2.9158    1.4204    0.3465 C   0  0  0  0  0
    4.2920    1.3209    0.5328 C   0  0  0  0  0
    4.8781    0.0629    0.6203 C   0  0  0  0  0
    4.0550   -1.0467    0.5160 C   0  0  0  0  0
    2.7172   -0.9801    0.3374 N   0  0  0  0  0
    4.5832   -2.3726    0.5753 C   0  0  0  0  0
    5.0024   -3.4972    0.6058 C   0  0  0  0  0
    5.4587   -4.8536    0.6199 C   0  0  0  0  0
    6.6337   -5.2098   -0.0454 C   0  0  0  0  0
    7.0472   -6.5441   -0.0467 C   0  0  0  0  0
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    4.7059   -5.8314    1.2765 C   0  0  0  0  0
    8.2099   -6.8299   -0.7932 O   0  0  0  0  0
    9.1069   -7.8237   -0.3908 C   0  0  0  0  0
    9.0291   -8.5071    0.6200 O   0  0  0  0  0
   10.2257   -7.8893   -1.4040 C   0  0  0  0  0
   11.1796   -9.0410   -1.0887 C   0  0  0  0  0
   12.3280   -9.1433   -2.0640 C   0  0  0  0  0
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    6.5794   -8.5728    0.5595 H   0  0  0  0  0
    4.5249   -7.9247    1.7594 H   0  0  0  0  0
    3.7879   -5.5617    1.7944 H   0  0  0  0  0
   10.7535   -6.9296   -1.3806 H   0  0  0  0  0
    9.7900   -8.0281   -2.4001 H   0  0  0  0  0
   10.6159   -9.9832   -1.0786 H   0  0  0  0  0
   11.5946   -8.9310   -0.0785 H   0  0  0  0  0
   13.1815   -7.2153   -1.5626 H   0  0  0  0  0
   15.0731   -7.4161   -3.1294 H   0  0  0  0  0
   15.3425   -9.4585   -4.5102 H   0  0  0  0  0
   13.6965  -11.3042   -4.3241 H   0  0  0  0  0
   11.7873  -11.1178   -2.7754 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL185333

>  <PubChem CID>
44392440

>  <Formula>
C23H19NO2

>  <Molecular Weight>
341.410000

>  <IUPAC Name>
[3-[2-(6-methylpyridin-2-yl)ethynyl]phenyl] 3-phenylpropanoate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=N1)C#CC2=CC(=CC=C2)OC(=O)CCC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=CC(=N1)C#CC2=CC(=CC=C2)OC(=O)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H19NO2/c1-18-7-5-11-21(24-18)15-13-20-10-6-12-22(17-20)26-23(25)16-14-19-8-3-2-4-9-19/h2-12,17H,14,16H2,1H3

>  <InChI Key>
AMDKVLILRAXWHO-UHFFFAOYSA-N

