
 CHEMBL1829170

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.4895    1.1765   -0.3122 C   0  0  0  0  0
    0.9027    1.2745   -0.3882 C   0  0  0  0  0
    1.6917    0.1272   -0.2929 C   0  0  0  0  0
    1.0864   -1.1187   -0.1208 C   0  0  0  0  0
   -0.3052   -1.2176   -0.0454 C   0  0  0  0  0
   -1.1045   -0.0714   -0.1452 C   0  0  0  0  0
   -2.6063   -0.1771   -0.0429 C   0  0  0  0  0
   -3.0777   -0.0934    1.4054 C   0  0  0  0  0
   -4.5671   -0.2637    1.4856 C   0  0  0  0  0
   -5.3854    0.0010    0.6218 O   0  0  0  0  0
   -4.9638   -0.7311    2.6849 O   0  0  0  0  0
    3.1165    0.2244   -0.3710 C   0  0  0  0  0
    4.3137    0.2930   -0.4381 C   0  0  0  0  0
    5.7392    0.3610   -0.5210 C   0  0  0  0  0
    6.3802    1.5947   -0.5585 C   0  0  0  0  0
    7.7602    1.5942   -0.6422 C   0  0  0  0  0
    8.5257    0.4887   -0.6896 N   0  0  0  0  0
    7.8648   -0.6823   -0.6504 C   0  0  0  0  0
    6.4904   -0.8088   -0.5671 C   0  0  0  0  0
    8.8690   -2.0710   -0.7135 Cl  0  0  0  0  0
    8.6345    3.0690   -0.6954 Cl  0  0  0  0  0
   -1.0900    2.0803   -0.3868 H   0  0  0  0  0
    1.3627    2.2507   -0.5221 H   0  0  0  0  0
    1.6907   -2.0193   -0.0442 H   0  0  0  0  0
   -0.7603   -2.1962    0.0906 H   0  0  0  0  0
   -2.9369   -1.1205   -0.4972 H   0  0  0  0  0
   -3.0706    0.6153   -0.6444 H   0  0  0  0  0
   -2.8176    0.8732    1.8509 H   0  0  0  0  0
   -2.6008   -0.8837    1.9974 H   0  0  0  0  0
   -5.9403   -0.7807    2.6138 H   0  0  0  0  0
    5.8238    2.5249   -0.5243 H   0  0  0  0  0
    6.0212   -1.7860   -0.5401 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 30  1  0  0  0
 12 13  3  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829170

>  <PubChem CID>
54669771

>  <Formula>
C16H11Cl2NO2

>  <Molecular Weight>
320.169000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CCC(=O)O)C#CC2=CC(=NC(=C2)Cl)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CCC(=O)O)C#CC2=CC(=NC(=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C16H11Cl2NO2/c17-14-9-13(10-15(18)19-14)6-5-11-1-3-12(4-2-11)7-8-16(20)21/h1-4,9-10H,7-8H2,(H,20,21)

>  <InChI Key>
GCWBKYDSSJIRNJ-UHFFFAOYSA-N

