
 CHEMBL3221211

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.8370   -1.6009   -0.4912 C   0  0  0  0  0
   -0.4994   -1.7842    0.2017 C   0  0  0  0  0
    0.3789   -0.6472    0.0533 N   0  0  0  0  0
    1.7102   -0.6954    0.3482 C   0  0  0  0  0
    2.3908   -1.6424    0.6922 O   0  0  0  0  0
    2.1290    0.7261    0.2044 C   0  0  0  0  0
    3.3881    1.1304    0.4010 C   0  0  0  0  0
    3.7924    2.5396    0.2770 C   0  0  0  0  0
    4.3903    3.0131   -0.9050 C   0  0  0  0  0
    4.7613    4.3568   -1.0346 C   0  0  0  0  0
    4.5397    5.2496    0.0114 C   0  0  0  0  0
    3.9508    4.7984    1.1904 C   0  0  0  0  0
    3.5802    3.4551    1.3248 C   0  0  0  0  0
    2.8819    2.9747    2.8367 Cl  0  0  0  0  0
    4.7085    1.9687   -2.2506 Cl  0  0  0  0  0
    1.0391    1.5011   -0.1192 N   0  0  0  0  0
    0.0627    0.6504   -0.1687 C   0  0  0  0  0
   -1.5529    1.1308   -0.5423 S   0  0  0  0  0
   -2.5005   -0.3171   -0.0261 C   0  0  0  0  0
   -1.7061   -1.5932   -1.5806 H   0  0  0  0  0
   -2.4834   -2.4541   -0.2551 H   0  0  0  0  0
    0.0119   -2.6749   -0.1810 H   0  0  0  0  0
   -0.6451   -1.9405    1.2777 H   0  0  0  0  0
    4.1710    0.4223    0.6567 H   0  0  0  0  0
    5.2221    4.7123   -1.9534 H   0  0  0  0  0
    4.8250    6.2937   -0.0917 H   0  0  0  0  0
    3.7805    5.4979    2.0057 H   0  0  0  0  0
   -2.6070   -0.3061    1.0641 H   0  0  0  0  0
   -3.5046   -0.2392   -0.4549 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 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  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>
CHEMBL3221211

>  <PubChem CID>
90667666

>  <Formula>
C13H10Cl2N2OS

>  <Molecular Weight>
313.196000

>  <IUPAC Name>
(2Z)-2-[(2,6-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=C3Cl)Cl)N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)Cl)/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C13H10Cl2N2OS/c14-9-3-1-4-10(15)8(9)7-11-12(18)17-5-2-6-19-13(17)16-11/h1,3-4,7H,2,5-6H2/b11-7-

>  <InChI Key>
PCLSYWYZRQXVAJ-XFFZJAGNSA-N

