
 CHEMBL1672280

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.6902    1.1488   -0.0007 C   0  0  0  0  0
    0.7089    1.1389    0.0018 C   0  0  0  0  0
    1.3963   -0.0747    0.0021 C   0  0  0  0  0
    0.6785   -1.2654   -0.0003 C   0  0  0  0  0
   -0.7121   -1.2715   -0.0026 C   0  0  0  0  0
   -1.4024   -0.0576   -0.0028 C   0  0  0  0  0
   -2.8352   -0.0435   -0.0051 C   0  0  0  0  0
   -3.9953   -0.0255   -0.0070 N   0  0  0  0  0
    1.3381   -2.4308   -0.0001 F   0  0  0  0  0
    1.4283    2.3740    0.0045 C   0  0  0  0  0
    2.0212    3.4189    0.0074 C   0  0  0  0  0
    2.7118    4.6646    0.0116 C   0  0  0  0  0
    2.1069    5.9023   -0.0085 C   0  0  0  0  0
    3.3161    7.1213    0.0064 S   0  0  0  0  0
    4.5130    5.8998    0.0377 C   0  0  0  0  0
    4.0879    4.6576    0.0379 N   0  0  0  0  0
    6.3454    6.3164    0.0703 Br  0  0  0  0  0
   -1.2260    2.0974   -0.0007 H   0  0  0  0  0
    2.4825   -0.1072    0.0038 H   0  0  0  0  0
   -1.2386   -2.2223   -0.0042 H   0  0  0  0  0
    1.0542    6.1448   -0.0302 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  7  8  3  0  0  0
 10 11  3  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672280

>  <PubChem CID>
51050150

>  <Formula>
C12H4BrFN2S

>  <Molecular Weight>
307.140000

>  <IUPAC Name>
3-[2-(2-bromo-1,3-thiazol-4-yl)ethynyl]-5-fluorobenzonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=C(C=C(C=C1C#N)F)C#CC2=CSC(=N2)Br

>  <Isomeric SMILES>
C1=C(C=C(C=C1C#N)F)C#CC2=CSC(=N2)Br

>  <InChI Std. ID>
InChI=1S/C12H4BrFN2S/c13-12-16-11(7-17-12)2-1-8-3-9(6-15)5-10(14)4-8/h3-5,7H

>  <InChI Key>
ABAUFLMLBRRLAN-UHFFFAOYSA-N

