
 CHEMBL3221209

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.8875   -1.5688   -0.4552 C   0  0  0  0  0
   -0.4845   -1.7984    0.0749 C   0  0  0  0  0
    0.3386   -0.6122    0.0297 N   0  0  0  0  0
    1.6949   -0.6442    0.1778 C   0  0  0  0  0
    2.4336   -1.6001    0.3047 O   0  0  0  0  0
    2.0562    0.8022    0.2148 C   0  0  0  0  0
    3.3250    1.2190    0.3039 C   0  0  0  0  0
    3.7582    2.6292    0.3339 C   0  0  0  0  0
    4.8080    3.1065   -0.4798 C   0  0  0  0  0
    5.2108    4.4499   -0.3856 C   0  0  0  0  0
    4.5820    5.3147    0.5146 C   0  0  0  0  0
    3.5520    4.8482    1.3257 C   0  0  0  0  0
    3.1482    3.5158    1.2388 C   0  0  0  0  0
    6.4863    5.1113   -1.3514 Cl  0  0  0  0  0
    5.5895    2.0382   -1.6098 Cl  0  0  0  0  0
    0.9123    1.5640    0.1465 N   0  0  0  0  0
   -0.0382    0.6871    0.0574 C   0  0  0  0  0
   -1.6980    1.1459   -0.0586 S   0  0  0  0  0
   -2.5450   -0.4133    0.2777 C   0  0  0  0  0
   -1.8622   -1.3746   -1.5349 H   0  0  0  0  0
   -2.4798   -2.4795   -0.3098 H   0  0  0  0  0
    0.0143   -2.5935   -0.4910 H   0  0  0  0  0
   -0.5194   -2.1275    1.1208 H   0  0  0  0  0
    4.1235    0.4799    0.3351 H   0  0  0  0  0
    4.8916    6.3547    0.5874 H   0  0  0  0  0
    3.0604    5.5198    2.0258 H   0  0  0  0  0
    2.3413    3.1734    1.8856 H   0  0  0  0  0
   -2.5505   -0.5909    1.3586 H   0  0  0  0  0
   -3.5865   -0.3122   -0.0433 H   0  0  0  0  0
  1 19  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 17  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  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
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 28  1  0  0  0
 19 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221209

>  <PubChem CID>
11045217

>  <Formula>
C13H10Cl2N2OS

>  <Molecular Weight>
313.196000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H10Cl2N2OS/c14-9-4-1-3-8(11(9)15)7-10-12(18)17-5-2-6-19-13(17)16-10/h1,3-4,7H,2,5-6H2/b10-7-

>  <InChI Key>
PBHQXZWCGJMABF-YFHOEESVSA-N

