
 CHEMBL1829146

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.8530    0.1481    0.0362 C   0  0  0  0  0
    2.3458    0.2449    0.1351 C   0  0  0  0  0
    2.9530    1.4795    0.3528 C   0  0  0  0  0
    4.3412    1.5410    0.4361 C   0  0  0  0  0
    5.0827    0.3731    0.2980 C   0  0  0  0  0
    4.3974   -0.8118    0.0808 C   0  0  0  0  0
    3.0520   -0.9017   -0.0028 N   0  0  0  0  0
    5.0934   -2.0459   -0.0860 C   0  0  0  0  0
    5.6866   -3.0811   -0.2392 C   0  0  0  0  0
    6.3941   -4.3072   -0.4355 C   0  0  0  0  0
    7.6820   -4.2916   -0.9734 C   0  0  0  0  0
    8.3729   -5.4892   -1.1732 C   0  0  0  0  0
    7.7836   -6.7139   -0.8323 C   0  0  0  0  0
    6.4885   -6.7215   -0.2970 C   0  0  0  0  0
    5.7979   -5.5230   -0.0978 C   0  0  0  0  0
    8.5225   -8.0072   -1.0712 C   0  0  0  0  0
    8.2222   -8.5782   -2.4536 C   0  0  0  0  0
    8.9690   -9.8628   -2.6694 C   0  0  0  0  0
    9.9974  -10.2189   -2.1203 O   0  0  0  0  0
    8.3965  -10.6328   -3.6149 O   0  0  0  0  0
    0.5381   -0.8910   -0.1039 H   0  0  0  0  0
    0.4928    0.7320   -0.8165 H   0  0  0  0  0
    0.3874    0.5240    0.9526 H   0  0  0  0  0
    2.3571    2.3809    0.4556 H   0  0  0  0  0
    4.8398    2.4910    0.6051 H   0  0  0  0  0
    6.1652    0.3916    0.3558 H   0  0  0  0  0
    8.1540   -3.3501   -1.2430 H   0  0  0  0  0
    9.3745   -5.4592   -1.5967 H   0  0  0  0  0
    6.0071   -7.6603   -0.0317 H   0  0  0  0  0
    4.7932   -5.5447    0.3182 H   0  0  0  0  0
    8.2521   -8.7331   -0.2931 H   0  0  0  0  0
    9.6004   -7.8374   -0.9505 H   0  0  0  0  0
    8.5141   -7.8765   -3.2429 H   0  0  0  0  0
    7.1477   -8.7752   -2.5476 H   0  0  0  0  0
    8.9811  -11.4176   -3.6724 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
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829146

>  <PubChem CID>
54757514

>  <Formula>
C17H15NO2

>  <Molecular Weight>
265.312000

>  <IUPAC Name>
3-[4-[2-(6-methylpyridin-2-yl)ethynyl]phenyl]propanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=N1)C#CC2=CC=C(C=C2)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=N1)C#CC2=CC=C(C=C2)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H15NO2/c1-13-3-2-4-16(18-13)11-9-14-5-7-15(8-6-14)10-12-17(19)20/h2-8H,10,12H2,1H3,(H,19,20)

>  <InChI Key>
AVAPGBWGSJATFN-UHFFFAOYSA-N

