
 CHEMBL3221207

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.9069   -1.5895   -0.3873 C   0  0  0  0  0
   -0.4966   -1.7834    0.1378 C   0  0  0  0  0
    0.3165   -0.5947    0.0264 N   0  0  0  0  0
    1.6752   -0.6093    0.1485 C   0  0  0  0  0
    2.4251   -1.5550    0.2920 O   0  0  0  0  0
    2.0268    0.8404    0.1152 C   0  0  0  0  0
    3.2980    1.2587    0.1621 C   0  0  0  0  0
    3.7757    2.6505    0.1273 C   0  0  0  0  0
    5.0317    2.9125   -0.4392 C   0  0  0  0  0
    5.5398    4.2127   -0.4614 C   0  0  0  0  0
    4.8150    5.2668    0.0875 C   0  0  0  0  0
    3.5732    5.0169    0.6671 C   0  0  0  0  0
    3.0611    3.7160    0.6917 C   0  0  0  0  0
    7.0792    4.5150   -1.1705 Cl  0  0  0  0  0
    0.8748    1.5877    0.0276 N   0  0  0  0  0
   -0.0700    0.7013   -0.0028 C   0  0  0  0  0
   -1.7349    1.1423   -0.1173 S   0  0  0  0  0
   -2.5661   -0.4062    0.2982 C   0  0  0  0  0
   -1.8943   -1.4455   -1.4750 H   0  0  0  0  0
   -2.4904   -2.4969   -0.1935 H   0  0  0  0  0
    0.0019   -2.6017   -0.3945 H   0  0  0  0  0
   -0.5181   -2.0617    1.1987 H   0  0  0  0  0
    4.0836    0.5059    0.2126 H   0  0  0  0  0
    5.6171    2.1055   -0.8736 H   0  0  0  0  0
    5.2103    6.2785    0.0699 H   0  0  0  0  0
    3.0000    5.8315    1.1026 H   0  0  0  0  0
    2.0933    3.5491    1.1603 H   0  0  0  0  0
   -2.5600   -0.5341    1.3861 H   0  0  0  0  0
   -3.6114   -0.3276   -0.0168 H   0  0  0  0  0
  1 18  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 14  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
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 28  1  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221207

>  <PubChem CID>
10468802

>  <Formula>
C13H11ClN2OS

>  <Molecular Weight>
278.754000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H11ClN2OS/c14-10-4-1-3-9(7-10)8-11-12(17)16-5-2-6-18-13(16)15-11/h1,3-4,7-8H,2,5-6H2/b11-8-

>  <InChI Key>
GWJYZCALWBDHTL-FLIBITNWSA-N

