
 CHEMBL3221196

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.6734    0.5990   -4.8427 C   0  0  0  0  0
    2.7228    1.7123   -4.8915 C   0  0  0  0  0
    2.4476    2.9195   -4.0030 C   0  0  0  0  0
    1.9665    2.4166   -2.3425 S   0  0  0  0  0
    0.2629    2.2117   -2.5485 C   0  0  0  0  0
   -0.5467    2.6205   -1.6234 N   0  0  0  0  0
   -1.7931    2.3139   -2.1059 C   0  0  0  0  0
   -2.9833    2.5262   -1.5317 C   0  0  0  0  0
   -3.2383    3.1195   -0.2079 C   0  0  0  0  0
   -4.4727    3.7467    0.0130 C   0  0  0  0  0
   -4.8168    4.2182    1.2858 C   0  0  0  0  0
   -3.8982    4.1394    2.3309 C   0  0  0  0  0
   -2.6616    3.5351    2.1213 C   0  0  0  0  0
   -2.3438    3.0110    0.8655 C   0  0  0  0  0
   -6.0208    4.8199    1.5772 O   0  0  0  0  0
   -7.1653    4.3382    0.9820 C   0  0  0  0  0
   -7.4185    2.9801    0.7660 C   0  0  0  0  0
   -8.6022    2.5832    0.1420 C   0  0  0  0  0
   -9.5498    3.5372   -0.2283 C   0  0  0  0  0
   -9.3202    4.8879    0.0334 C   0  0  0  0  0
   -8.1300    5.2877    0.6420 C   0  0  0  0  0
   -1.6594    1.6817   -3.4471 C   0  0  0  0  0
   -2.5563    1.3413   -4.1976 O   0  0  0  0  0
   -0.3024    1.6142   -3.6292 N   0  0  0  0  0
    0.2427    1.1173   -4.8854 C   0  0  0  0  0
    1.8230   -0.0357   -3.9608 H   0  0  0  0  0
    1.8414   -0.0493   -5.7119 H   0  0  0  0  0
    3.6983    1.2800   -4.6336 H   0  0  0  0  0
    2.8186    2.0680   -5.9253 H   0  0  0  0  0
    1.6758    3.5631   -4.4393 H   0  0  0  0  0
    3.3553    3.5281   -3.9312 H   0  0  0  0  0
   -3.8765    2.2341   -2.0825 H   0  0  0  0  0
   -5.1758    3.8584   -0.8089 H   0  0  0  0  0
   -4.1502    4.5372    3.3099 H   0  0  0  0  0
   -1.9456    3.4592    2.9354 H   0  0  0  0  0
   -1.3835    2.5155    0.7429 H   0  0  0  0  0
   -6.6993    2.2242    1.0692 H   0  0  0  0  0
   -8.7853    1.5296   -0.0526 H   0  0  0  0  0
  -10.4717    3.2268   -0.7133 H   0  0  0  0  0
  -10.0665    5.6297   -0.2379 H   0  0  0  0  0
   -7.9503    6.3399    0.8455 H   0  0  0  0  0
    0.1365    1.9151   -5.6303 H   0  0  0  0  0
   -0.4099    0.2999   -5.2172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 22  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 18 19  2  0  0  0
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 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221196

>  <PubChem CID>
11152300

>  <Formula>
C20H18N2O2S

>  <Molecular Weight>
350.436000

>  <IUPAC Name>
(2Z)-2-[(3-phenoxyphenyl)methylidene]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-3-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCSC2=NC(=CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)N2C1

>  <Isomeric SMILES>
C1CCSC2=N/C(=C\C3=CC(=CC=C3)OC4=CC=CC=C4)/C(=O)N2C1

>  <InChI Std. ID>
InChI=1S/C20H18N2O2S/c23-19-18(21-20-22(19)11-4-5-12-25-20)14-15-7-6-10-17(13-15)24-16-8-2-1-3-9-16/h1-3,6-10,13-14H,4-5,11-12H2/b18-14-

>  <InChI Key>
MVJJGIOLTJZDSD-JXAWBTAJSA-N

