
 CHEMBL1917389

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.5470    0.9690   -0.3609 C   0  0  0  0  0
    0.8284    0.8749   -0.5850 C   0  0  0  0  0
    1.4542   -0.3743   -0.5820 C   0  0  0  0  0
    0.7037   -1.5323   -0.3657 C   0  0  0  0  0
   -0.6683   -1.4311   -0.1403 C   0  0  0  0  0
   -1.2965   -0.1861   -0.1340 C   0  0  0  0  0
   -1.5932   -2.8544    0.1463 Cl  0  0  0  0  0
    2.8719   -0.4661   -0.7589 C   0  0  0  0  0
    4.0633   -0.5614   -0.8477 C   0  0  0  0  0
    5.4894   -0.7203   -0.8875 C   0  0  0  0  0
    6.3581    0.3452   -0.5891 C   0  0  0  0  0
    7.7407    0.1218   -0.6067 C   0  0  0  0  0
    8.2487   -1.1485   -0.8955 C   0  0  0  0  0
    7.3790   -2.1974   -1.1791 C   0  0  0  0  0
    6.0032   -1.9897   -1.1803 C   0  0  0  0  0
    8.0104   -3.7596   -1.5243 Cl  0  0  0  0  0
    5.7860    1.5659   -0.3293 O   0  0  0  0  0
    6.5506    2.4647    0.4660 C   0  0  0  0  0
    5.7584    3.7175    0.7951 C   0  0  0  0  0
    4.6371    4.0229    0.4276 O   0  0  0  0  0
    6.4637    4.5601    1.5856 O   0  0  0  0  0
   -1.0304    1.9427   -0.3547 H   0  0  0  0  0
    1.4105    1.7800   -0.7494 H   0  0  0  0  0
    1.1867   -2.5058   -0.3606 H   0  0  0  0  0
   -2.3647   -0.1093    0.0505 H   0  0  0  0  0
    8.4539    0.9162   -0.4133 H   0  0  0  0  0
    9.3239   -1.3096   -0.9011 H   0  0  0  0  0
    5.3292   -2.8143   -1.3993 H   0  0  0  0  0
    7.4383    2.7958   -0.0831 H   0  0  0  0  0
    6.8209    1.9840    1.4136 H   0  0  0  0  0
    5.8599    5.3230    1.7119 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  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  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 17  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 28  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1917389

>  <PubChem CID>
46865762

>  <Formula>
C16H10Cl2O3

>  <Molecular Weight>
321.153000

>  <IUPAC Name>
2-[4-chloro-2-[2-(3-chlorophenyl)ethynyl]phenoxy]acetic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H10Cl2O3/c17-13-3-1-2-11(8-13)4-5-12-9-14(18)6-7-15(12)21-10-16(19)20/h1-3,6-9H,10H2,(H,19,20)

>  <InChI Key>
LROYLZZPNSRGAA-UHFFFAOYSA-N

