
 CHEMBL3220959

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.7092   -1.4398   -0.6192 C   0  0  0  0  0
    2.4203   -0.2477    0.1008 O   0  0  0  0  0
    3.2243    0.8300   -0.1478 C   0  0  0  0  0
    2.9147    1.9761    0.5858 C   0  0  0  0  0
    3.6617    3.1488    0.4293 C   0  0  0  0  0
    4.7428    3.1926   -0.4591 C   0  0  0  0  0
    5.0330    2.0449   -1.2065 C   0  0  0  0  0
    4.2865    0.8701   -1.0480 C   0  0  0  0  0
    5.4863    4.4532   -0.6113 C   0  0  0  0  0
    6.7870    4.5808   -0.9027 C   0  0  0  0  0
    7.4511    5.9128   -1.0081 C   0  0  0  0  0
    6.9622    7.0092   -0.8081 O   0  0  0  0  0
    8.7369    5.5863   -1.3289 N   0  0  0  0  0
    9.8023    6.5594   -1.4032 C   0  0  0  0  0
   11.0498    6.0304   -2.0873 C   0  0  0  0  0
   11.5096    4.7427   -1.4275 C   0  0  0  0  0
   10.3028    3.4225   -1.6699 S   0  0  0  0  0
    8.8178    4.2358   -1.3356 C   0  0  0  0  0
    7.7177    3.5893   -1.1149 N   0  0  0  0  0
    1.9855   -2.2005   -0.3112 H   0  0  0  0  0
    3.7094   -1.8147   -0.3779 H   0  0  0  0  0
    2.5929   -1.2879   -1.6975 H   0  0  0  0  0
    2.0849    1.9571    1.2880 H   0  0  0  0  0
    3.3928    4.0220    1.0194 H   0  0  0  0  0
    5.8492    2.0437   -1.9255 H   0  0  0  0  0
    4.5668    0.0097   -1.6459 H   0  0  0  0  0
    4.9020    5.3568   -0.4436 H   0  0  0  0  0
    9.4284    7.4493   -1.9224 H   0  0  0  0  0
   10.0315    6.8654   -0.3750 H   0  0  0  0  0
   10.8606    5.8679   -3.1560 H   0  0  0  0  0
   11.8443    6.7820   -2.0164 H   0  0  0  0  0
   11.6695    4.8894   -0.3538 H   0  0  0  0  0
   12.4612    4.4191   -1.8608 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220959

>  <PubChem CID>
15262805

>  <Formula>
C14H14N2O2S

>  <Molecular Weight>
274.338000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C=C2C(=O)N3CCCSC3=N2

>  <Isomeric SMILES>
COC1=CC=C(C=C1)/C=C\2/C(=O)N3CCCSC3=N2

>  <InChI Std. ID>
InChI=1S/C14H14N2O2S/c1-18-11-5-3-10(4-6-11)9-12-13(17)16-7-2-8-19-14(16)15-12/h3-6,9H,2,7-8H2,1H3/b12-9-

>  <InChI Key>
FZDLKXUFIKGEOR-XFXZXTDPSA-N

