
 CHEMBL3643058

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7746    0.1255    0.0027 C   0  0  0  0  0
    2.2537   -0.0386    0.0011 C   0  0  0  0  0
    3.1148    0.9577   -0.0070 N   0  0  0  0  0
    4.3957    0.4528   -0.0064 C   0  0  0  0  0
    4.5085   -0.9185    0.0024 C   0  0  0  0  0
    2.9425   -1.6170    0.0096 S   0  0  0  0  0
    5.4907    1.3639   -0.0102 C   0  0  0  0  0
    6.4176    2.1277   -0.0051 C   0  0  0  0  0
    7.5218    3.0322    0.0157 C   0  0  0  0  0
    7.3715    4.3594   -0.3648 C   0  0  0  0  0
    8.3751    5.2689   -0.3530 N   0  0  0  0  0
    9.5825    4.8319    0.0729 C   0  0  0  0  0
    9.8367    3.5197    0.4478 C   0  0  0  0  0
    8.7836    2.6073    0.4249 C   0  0  0  0  0
   10.6695    5.6951    0.0886 O   0  0  0  0  0
   10.4383    7.0281    0.3373 C   0  0  0  0  0
    9.5618    7.4891    1.3231 C   0  0  0  0  0
    9.4356    8.8596    1.5586 C   0  0  0  0  0
   10.2000    9.7679    0.8264 C   0  0  0  0  0
   11.0945    9.3078   -0.1396 C   0  0  0  0  0
   11.2184    7.9383   -0.3791 C   0  0  0  0  0
    0.5074    1.1869    0.0153 H   0  0  0  0  0
    0.3315   -0.3439    0.8868 H   0  0  0  0  0
    0.3331   -0.3229   -0.8929 H   0  0  0  0  0
    5.4016   -1.5260    0.0058 H   0  0  0  0  0
    6.4118    4.7457   -0.6995 H   0  0  0  0  0
   10.8309    3.2185    0.7588 H   0  0  0  0  0
    8.9542    1.5773    0.7261 H   0  0  0  0  0
    8.9692    6.7928    1.9089 H   0  0  0  0  0
    8.7414    9.2167    2.3145 H   0  0  0  0  0
   10.1004   10.8343    1.0114 H   0  0  0  0  0
   11.6959   10.0144   -0.7050 H   0  0  0  0  0
   11.9201    7.5806   -1.1272 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 25  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
 10 26  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 20 32  1  0  0  0
 21 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3643058

>  <PubChem CID>
57823030

>  <Formula>
C17H12N2OS

>  <Molecular Weight>
292.356000

>  <IUPAC Name>
2-methyl-4-[2-(6-phenoxypyridin-3-yl)ethynyl]-1,3-thiazole

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC(=CS1)C#CC2=CN=C(C=C2)OC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=NC(=CS1)C#CC2=CN=C(C=C2)OC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H12N2OS/c1-13-19-15(12-21-13)9-7-14-8-10-17(18-11-14)20-16-5-3-2-4-6-16/h2-6,8,10-12H,1H3

>  <InChI Key>
AJLSIFSVPXGSSU-UHFFFAOYSA-N

