
 CHEMBL2386357

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.6552   -0.0014    0.2594 C   0  0  0  0  0
   -1.0211    1.2374    0.1627 C   0  0  0  0  0
    0.3623    1.3030   -0.0183 C   0  0  0  0  0
    1.1126    0.1280   -0.1028 C   0  0  0  0  0
    0.4752   -1.1119   -0.0052 C   0  0  0  0  0
   -0.9077   -1.1759    0.1758 C   0  0  0  0  0
    2.5305    0.1894   -0.2903 C   0  0  0  0  0
    3.7200    0.2184   -0.4501 C   0  0  0  0  0
    5.1356    0.2188   -0.6513 C   0  0  0  0  0
    5.7266    1.4308   -0.5866 N   0  0  0  0  0
    7.0618    1.4649   -0.8001 C   0  0  0  0  0
    7.8409    0.3438   -1.0761 C   0  0  0  0  0
    7.1956   -0.8942   -1.1128 C   0  0  0  0  0
    5.8203   -0.9607   -0.9021 C   0  0  0  0  0
    9.3181    0.4618   -1.3315 C   0  0  0  0  0
   10.1467    0.3603   -0.0540 C   0  0  0  0  0
   11.6113    0.4853   -0.3686 C   0  0  0  0  0
   12.1180    0.6919   -1.4577 O   0  0  0  0  0
   12.3799    0.3472    0.7283 O   0  0  0  0  0
   -2.7320   -0.0513    0.4000 H   0  0  0  0  0
   -1.6036    2.1528    0.2281 H   0  0  0  0  0
    0.8491    2.2725   -0.0930 H   0  0  0  0  0
    1.0499   -2.0323   -0.0694 H   0  0  0  0  0
   -1.4016   -2.1413    0.2513 H   0  0  0  0  0
    7.5006    2.4585   -0.7503 H   0  0  0  0  0
    7.7522   -1.8051   -1.3185 H   0  0  0  0  0
    5.2998   -1.9112   -0.9438 H   0  0  0  0  0
    9.5216    1.4123   -1.8420 H   0  0  0  0  0
    9.6243   -0.3192   -2.0403 H   0  0  0  0  0
    9.9776   -0.6073    0.4324 H   0  0  0  0  0
    9.8734    1.1590    0.6447 H   0  0  0  0  0
   13.2960    0.4544    0.3949 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2386357

>  <PubChem CID>
71655226

>  <Formula>
C16H13NO2

>  <Molecular Weight>
251.285000

>  <IUPAC Name>
3-[6-(2-phenylethynyl)pyridin-3-yl]propanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C#CC2=NC=C(C=C2)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C#CC2=NC=C(C=C2)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H13NO2/c18-16(19)11-8-14-7-10-15(17-12-14)9-6-13-4-2-1-3-5-13/h1-5,7,10,12H,8,11H2,(H,18,19)

>  <InChI Key>
AKRJMXPWEDZRLB-UHFFFAOYSA-N

