
 CHEMBL3221202

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.5698   -0.1374    1.2544 C   0  0  0  0  0
    4.5129    0.7888    0.4816 C   0  0  0  0  0
    3.8651    2.0193   -0.1411 C   0  0  0  0  0
    2.7879    2.8535    1.0361 S   0  0  0  0  0
    1.3129    1.9885    0.7883 C   0  0  0  0  0
    0.1924    2.6363    0.7550 N   0  0  0  0  0
   -0.7518    1.6711    0.5148 C   0  0  0  0  0
   -2.0766    1.8244    0.3925 C   0  0  0  0  0
   -2.8276    3.0871    0.5253 C   0  0  0  0  0
   -4.1593    3.0287    0.9710 C   0  0  0  0  0
   -4.9170    4.1946    1.1284 C   0  0  0  0  0
   -4.3424    5.4300    0.8281 C   0  0  0  0  0
   -3.0330    5.5031    0.3600 C   0  0  0  0  0
   -2.2853    4.3364    0.1996 C   0  0  0  0  0
   -6.2118    4.2610    1.5681 O   0  0  0  0  0
   -6.8531    3.0241    1.8619 C   0  0  0  0  0
   -8.2624    3.3097    2.3208 C   0  0  0  0  0
   -9.3121    3.3812    1.3912 C   0  0  0  0  0
  -10.6167    3.6304    1.8195 C   0  0  0  0  0
  -10.8695    3.8200    3.1728 C   0  0  0  0  0
   -9.8410    3.7763    4.1062 C   0  0  0  0  0
   -8.5356    3.5274    3.6807 C   0  0  0  0  0
  -12.1235    4.0509    3.5834 F   0  0  0  0  0
   -0.0798    0.3448    0.4033 C   0  0  0  0  0
   -0.5961   -0.7247    0.1401 O   0  0  0  0  0
    1.2399    0.6413    0.6341 N   0  0  0  0  0
    2.2547   -0.4002    0.5325 C   0  0  0  0  0
    3.3799    0.2563    2.2604 H   0  0  0  0  0
    4.0920   -1.0914    1.3989 H   0  0  0  0  0
    5.3213    1.1007    1.1557 H   0  0  0  0  0
    4.9976    0.2180   -0.3206 H   0  0  0  0  0
    3.3039    1.7556   -1.0445 H   0  0  0  0  0
    4.6463    2.7199   -0.4544 H   0  0  0  0  0
   -2.6823    0.9384    0.2098 H   0  0  0  0  0
   -4.5803    2.0567    1.2068 H   0  0  0  0  0
   -4.9198    6.3419    0.9581 H   0  0  0  0  0
   -2.5901    6.4670    0.1241 H   0  0  0  0  0
   -1.2681    4.4248   -0.1745 H   0  0  0  0  0
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   -6.8879    2.3859    0.9697 H   0  0  0  0  0
   -9.1161    3.2429    0.3300 H   0  0  0  0  0
  -11.4345    3.6792    1.1080 H   0  0  0  0  0
  -10.0610    3.9376    5.1565 H   0  0  0  0  0
   -7.7311    3.5037    4.4129 H   0  0  0  0  0
    2.4252   -0.5924   -0.5337 H   0  0  0  0  0
    1.8139   -1.3178    0.9422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 15 16  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
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 18 41  1  0  0  0
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 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3221202

>  <PubChem CID>
90667663

>  <Formula>
C21H19FN2O2S

>  <Molecular Weight>
382.453000

>  <IUPAC Name>
(2Z)-2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-3-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCSC2=NC(=CC3=CC(=CC=C3)OCC4=CC=C(C=C4)F)C(=O)N2C1

>  <Isomeric SMILES>
C1CCSC2=N/C(=C\C3=CC(=CC=C3)OCC4=CC=C(C=C4)F)/C(=O)N2C1

>  <InChI Std. ID>
InChI=1S/C21H19FN2O2S/c22-17-8-6-15(7-9-17)14-26-18-5-3-4-16(12-18)13-19-20(25)24-10-1-2-11-27-21(24)23-19/h3-9,12-13H,1-2,10-11,14H2/b19-13-

>  <InChI Key>
LTOMIGDXDJJDTE-UYRXBGFRSA-N

