
 CHEMBL3221205

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.9162   -1.5904   -0.3792 C   0  0  0  0  0
   -0.5006   -1.7830    0.1315 C   0  0  0  0  0
    0.3070   -0.5905    0.0206 N   0  0  0  0  0
    1.6663   -0.6015    0.1303 C   0  0  0  0  0
    2.4206   -1.5472    0.2598 O   0  0  0  0  0
    2.0137    0.8496    0.1042 C   0  0  0  0  0
    3.2853    1.2698    0.1431 C   0  0  0  0  0
    3.7658    2.6602    0.1150 C   0  0  0  0  0
    5.0275    2.9202   -0.4402 C   0  0  0  0  0
    5.5490    4.2169   -0.4588 C   0  0  0  0  0
    4.8198    5.2696    0.0880 C   0  0  0  0  0
    3.5725    5.0246    0.6562 C   0  0  0  0  0
    3.0519    3.7270    0.6747 C   0  0  0  0  0
    0.8585    1.5931    0.0320 N   0  0  0  0  0
   -0.0832    0.7044    0.0037 C   0  0  0  0  0
   -1.7510    1.1400   -0.0936 S   0  0  0  0  0
   -2.5731   -0.4137    0.3198 C   0  0  0  0  0
   -1.9141   -1.4394   -1.4662 H   0  0  0  0  0
   -2.4949   -2.5010   -0.1860 H   0  0  0  0  0
   -0.0044   -2.5959   -0.4105 H   0  0  0  0  0
   -0.5115   -2.0681    1.1909 H   0  0  0  0  0
    4.0715    0.5171    0.1825 H   0  0  0  0  0
    5.6165    2.1149   -0.8728 H   0  0  0  0  0
    6.5251    4.4030   -0.9003 H   0  0  0  0  0
    5.2230    6.2783    0.0738 H   0  0  0  0  0
    3.0003    5.8411    1.0884 H   0  0  0  0  0
    2.0797    3.5650    1.1354 H   0  0  0  0  0
   -2.5565   -0.5485    1.4067 H   0  0  0  0  0
   -3.6215   -0.3368    0.0148 H   0  0  0  0  0
  1 17  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221205

>  <PubChem CID>
14950683

>  <Formula>
C13H12N2OS

>  <Molecular Weight>
244.312000

>  <IUPAC Name>
(2Z)-2-benzylidene-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN2C(=O)C(=CC3=CC=CC=C3)N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=CC=CC=C3)/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C13H12N2OS/c16-12-11(9-10-5-2-1-3-6-10)14-13-15(12)7-4-8-17-13/h1-3,5-6,9H,4,7-8H2/b11-9-

>  <InChI Key>
VPVLVCLXJKWFTA-LUAWRHEFSA-N

