
 methoxymethyl-MTEP

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9607    0.0758    0.0438 C   0  0  0  0  0
    2.4331   -0.1374    0.0716 C   0  0  0  0  0
    3.3252    0.8305    0.0587 N   0  0  0  0  0
    4.5896    0.2859    0.0899 C   0  0  0  0  0
    4.6593   -1.0877    0.1266 C   0  0  0  0  0
    3.0711   -1.7361    0.1213 S   0  0  0  0  0
    5.7079    1.1672    0.0782 C   0  0  0  0  0
    6.6363    1.9299    0.0635 C   0  0  0  0  0
    7.7187    2.8602    0.0405 C   0  0  0  0  0
    7.4783    4.2318    0.1075 C   0  0  0  0  0
    8.5514    5.1314    0.0872 C   0  0  0  0  0
    9.8308    4.5939   -0.0246 C   0  0  0  0  0
   10.0983    3.2676   -0.0972 N   0  0  0  0  0
    9.0344    2.4323   -0.0584 C   0  0  0  0  0
    8.3136    6.6147    0.1077 C   0  0  0  0  0
    9.3901    7.2803    0.7657 O   0  0  0  0  0
    9.1902    8.6867    0.8054 C   0  0  0  0  0
    0.7300    1.1460    0.0471 H   0  0  0  0  0
    0.4842   -0.3737    0.9206 H   0  0  0  0  0
    0.5223   -0.3606   -0.8592 H   0  0  0  0  0
    5.5323   -1.7233    0.1542 H   0  0  0  0  0
    6.4566    4.5988    0.1762 H   0  0  0  0  0
   10.7081    5.2361   -0.0606 H   0  0  0  0  0
    9.2834    1.3764   -0.1150 H   0  0  0  0  0
    7.3828    6.8349    0.6439 H   0  0  0  0  0
    8.2289    6.9761   -0.9239 H   0  0  0  0  0
   10.0440    9.1414    1.3148 H   0  0  0  0  0
    8.2808    8.9291    1.3636 H   0  0  0  0  0
    9.1305    9.0940   -0.2084 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  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 21  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 17 27  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
methoxymethyl-MTEP

>  <PubChem CID>
10354477

>  <Formula>
C13H12N2OS

>  <Molecular Weight>
244.312000

>  <IUPAC Name>
4-[2-[5-(methoxymethyl)pyridin-3-yl]ethynyl]-2-methyl-1,3-thiazole

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H12N2OS/c1-10-15-13(9-17-10)4-3-11-5-12(8-16-2)7-14-6-11/h5-7,9H,8H2,1-2H3

>  <InChI Key>
AWDRAHDWMICWJM-UHFFFAOYSA-N

