
 CHEMBL3221192

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.5917   -3.4926   -3.9281 C   0  0  0  0  0
    5.5366   -3.1835   -2.8797 C   0  0  0  0  0
    5.5964   -1.8230   -2.3975 N   0  0  0  0  0
    4.9445   -1.3996   -1.2730 C   0  0  0  0  0
    4.2933   -2.0412   -0.4710 O   0  0  0  0  0
    5.1820    0.0753   -1.2917 C   0  0  0  0  0
    4.7232    0.8899   -0.3324 C   0  0  0  0  0
    4.8942    2.3522   -0.2751 C   0  0  0  0  0
    3.9093    3.1260    0.3540 C   0  0  0  0  0
    4.0515    4.5148    0.4394 C   0  0  0  0  0
    5.1849    5.1502   -0.0592 C   0  0  0  0  0
    6.1750    4.3882   -0.6732 C   0  0  0  0  0
    6.0340    3.0009   -0.7718 C   0  0  0  0  0
    3.0378    5.1989    1.1413 O   0  0  0  0  0
    2.6355    6.4706    0.7621 C   0  0  0  0  0
    3.0172    7.1096   -0.2061 O   0  0  0  0  0
    1.6353    6.9882    1.7372 C   0  0  0  0  0
    1.1932    8.3107    1.5886 C   0  0  0  0  0
    0.2592    8.8467    2.4775 C   0  0  0  0  0
   -0.2403    8.0653    3.5181 C   0  0  0  0  0
    0.1920    6.7488    3.6728 C   0  0  0  0  0
    1.1275    6.2089    2.7866 C   0  0  0  0  0
    5.8916    0.4087   -2.4233 N   0  0  0  0  0
    6.0815   -0.7250   -3.0192 C   0  0  0  0  0
    6.9526   -0.8345   -4.5048 S   0  0  0  0  0
    6.5160   -2.4919   -5.0675 C   0  0  0  0  0
    7.5925   -3.4862   -3.4779 H   0  0  0  0  0
    6.4257   -4.5033   -4.3179 H   0  0  0  0  0
    5.6351   -3.8632   -2.0261 H   0  0  0  0  0
    4.5324   -3.3354   -3.2935 H   0  0  0  0  0
    4.1504    0.4565    0.4856 H   0  0  0  0  0
    3.0229    2.6576    0.7735 H   0  0  0  0  0
    5.3160    6.2245    0.0238 H   0  0  0  0  0
    7.0628    4.8701   -1.0741 H   0  0  0  0  0
    6.8342    2.4354   -1.2442 H   0  0  0  0  0
    1.5764    8.9305    0.7795 H   0  0  0  0  0
   -0.0778    9.8735    2.3571 H   0  0  0  0  0
   -0.9683    8.4829    4.2097 H   0  0  0  0  0
   -0.1999    6.1409    4.4849 H   0  0  0  0  0
    1.4462    5.1797    2.9304 H   0  0  0  0  0
    5.5108   -2.4695   -5.5020 H   0  0  0  0  0
    7.2121   -2.7762   -5.8629 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 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221192

>  <PubChem CID>
90667658

>  <Formula>
C20H16N2O3S

>  <Molecular Weight>
364.419000

>  <IUPAC Name>
[3-[(Z)-(3-oxo-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-2-ylidene)methyl]phenyl] benzoate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H16N2O3S/c23-18-17(21-20-22(18)10-5-11-26-20)13-14-6-4-9-16(12-14)25-19(24)15-7-2-1-3-8-15/h1-4,6-9,12-13H,5,10-11H2/b17-13-

>  <InChI Key>
QFKUTMZIJHAEGY-LGMDPLHJSA-N

