
 CHEMBL3221188

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.7042   -4.0021   -3.5213 C   0  0  0  0  0
    4.5934   -3.4710   -2.6324 C   0  0  0  0  0
    4.8723   -2.1707   -2.0665 N   0  0  0  0  0
    4.0955   -1.6037   -1.0983 C   0  0  0  0  0
    3.1397   -2.0691   -0.5048 O   0  0  0  0  0
    4.6538   -0.2239   -0.9935 C   0  0  0  0  0
    4.1462    0.6824   -0.1502 C   0  0  0  0  0
    4.5688    2.0847   -0.0088 C   0  0  0  0  0
    3.5931    3.0343    0.3352 C   0  0  0  0  0
    3.9285    4.3787    0.5250 C   0  0  0  0  0
    5.2566    4.7768    0.3705 C   0  0  0  0  0
    6.2385    3.8441    0.0365 C   0  0  0  0  0
    5.8965    2.5028   -0.1449 C   0  0  0  0  0
    3.0563    5.3799    0.8657 O   0  0  0  0  0
    1.6886    4.9991    1.0095 C   0  0  0  0  0
    0.8645    6.1855    1.4493 C   0  0  0  0  0
   -0.2294    6.6155    0.6838 C   0  0  0  0  0
   -1.0319    7.6693    1.1259 C   0  0  0  0  0
   -0.7448    8.2979    2.3354 C   0  0  0  0  0
    0.3428    7.8878    3.1033 C   0  0  0  0  0
    1.1462    6.8346    2.6609 C   0  0  0  0  0
   -1.7464    9.5834    2.8878 Cl  0  0  0  0  0
    5.6670   -0.0674   -1.9095 N   0  0  0  0  0
    5.7251   -1.2153   -2.5057 C   0  0  0  0  0
    6.8552   -1.5334   -3.7699 S   0  0  0  0  0
    6.0977   -2.9679   -4.5608 C   0  0  0  0  0
    6.5736   -4.2883   -2.9160 H   0  0  0  0  0
    5.3557   -4.9121   -4.0233 H   0  0  0  0  0
    4.3902   -4.1705   -1.8133 H   0  0  0  0  0
    3.6621   -3.3780   -3.2046 H   0  0  0  0  0
    3.3102    0.3861    0.4813 H   0  0  0  0  0
    2.5678    2.6950    0.4414 H   0  0  0  0  0
    5.5299    5.8195    0.5120 H   0  0  0  0  0
    7.2720    4.1594   -0.0811 H   0  0  0  0  0
    6.6810    1.7920   -0.3951 H   0  0  0  0  0
    1.5805    4.2206    1.7756 H   0  0  0  0  0
    1.3103    4.6221    0.0511 H   0  0  0  0  0
   -0.4688    6.1284   -0.2593 H   0  0  0  0  0
   -1.8799    7.9890    0.5263 H   0  0  0  0  0
    0.5676    8.3776    4.0467 H   0  0  0  0  0
    1.9921    6.5148    3.2669 H   0  0  0  0  0
    5.2270   -2.6416   -5.1398 H   0  0  0  0  0
    6.8207   -3.3952   -5.2624 H   0  0  0  0  0
  1 26  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3 24  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 23  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221188

>  <PubChem CID>
85469571

>  <Formula>
C20H17ClN2O2S

>  <Molecular Weight>
384.878000

>  <IUPAC Name>
(2Z)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C(=O)C(=CC3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C20H17ClN2O2S/c21-16-7-5-14(6-8-16)13-25-17-4-1-3-15(11-17)12-18-19(24)23-9-2-10-26-20(23)22-18/h1,3-8,11-12H,2,9-10,13H2/b18-12-

>  <InChI Key>
XJBQRMOGMULGPP-PDGQHHTCSA-N

