
 CHEMBL594838

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.3330    0.6940   -0.7218 C   0  0  0  0  0
    1.7215    0.2944   -0.2005 C   0  0  0  0  0
    2.4281   -0.5182   -1.2974 C   0  0  0  0  0
    2.5720    1.5360    0.2217 C   0  0  0  0  0
    1.9248    2.4464    1.2723 C   0  0  0  0  0
    1.1393    1.9483    2.3255 C   0  0  0  0  0
    0.5870    2.8097    3.2777 C   0  0  0  0  0
    0.8357    4.1766    3.2016 C   0  0  0  0  0
    1.6327    4.6896    2.1835 C   0  0  0  0  0
    2.1732    3.8292    1.2252 C   0  0  0  0  0
    0.1617    5.2355    4.3783 Cl  0  0  0  0  0
    3.9612    1.1045    0.7251 C   0  0  0  0  0
    5.1404    1.3705    0.2648 N   0  0  0  0  0
    5.3050    2.1974   -0.7910 C   0  0  0  0  0
    4.6660    3.3117   -1.0711 N   0  0  0  0  0
    5.2050    3.9200   -2.1880 C   0  0  0  0  0
    6.2715    3.2693   -2.7616 C   0  0  0  0  0
    6.6036    1.8378   -1.8849 S   0  0  0  0  0
    3.8274    0.2933    1.8233 O   0  0  0  0  0
    5.0307   -0.0356    2.5245 C   0  0  0  0  0
   -0.2706    1.1813    0.0486 H   0  0  0  0  0
   -0.2261   -0.1904   -1.0504 H   0  0  0  0  0
    0.4109    1.3782   -1.5742 H   0  0  0  0  0
    1.5809   -0.3769    0.6557 H   0  0  0  0  0
    2.6042    0.0903   -2.1896 H   0  0  0  0  0
    1.8185   -1.3792   -1.5920 H   0  0  0  0  0
    3.3903   -0.9080   -0.9520 H   0  0  0  0  0
    2.6755    2.1291   -0.6913 H   0  0  0  0  0
    0.9491    0.8814    2.4231 H   0  0  0  0  0
   -0.0276    2.4049    4.0760 H   0  0  0  0  0
    1.8426    5.7535    2.1290 H   0  0  0  0  0
    2.8017    4.2480    0.4411 H   0  0  0  0  0
    4.7825    4.8539   -2.5399 H   0  0  0  0  0
    6.8568    3.5587   -3.6214 H   0  0  0  0  0
    4.7594   -0.6441    3.3906 H   0  0  0  0  0
    5.5228    0.8738    2.8824 H   0  0  0  0  0
    5.7019   -0.6203    1.8868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 19 20  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594838

>  <PubChem CID>
46226436

>  <Formula>
C15H17ClN2OS

>  <Molecular Weight>
308.824000

>  <IUPAC Name>
methyl (1Z,2S)-2-(4-chlorophenyl)-3-methyl-N-(1,3-thiazol-2-yl)butanimidate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=NC2=NC=CS2)OC

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)/C(=N/C2=NC=CS2)/OC

>  <InChI Std. ID>
InChI=1S/C15H17ClN2OS/c1-10(2)13(11-4-6-12(16)7-5-11)14(19-3)18-15-17-8-9-20-15/h4-10,13H,1-3H3/b18-14-/t13-/m0/s1

>  <InChI Key>
HDRMLSKXRFARLT-SSICXYGWSA-N

