-ISIS-  08251614332D

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   -0.4250   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2917   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -2.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6 14  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9 11  3  0  0  0  0
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 16  4  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
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 20 17  2  0  0  0  0
 21 19  2  0  0  0  0
  3  6  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <ID> (STK728894)
STK728894

>  <Rotatable_Bonds> (STK728894)
0

>  <logP> (STK728894)
0.893

>  <PSA> (STK728894)
93.19

>  <H_Donors> (STK728894)
0

>  <H_Acceptors> (STK728894)
1

>  <Number_of_rings> (STK728894)
3

>  <NAME> (STK728894)
3-oxo-4-phenyl-3,4-dihydro-2H-1,4-benzothiazine-6,7-dicarbonitrile

>  <Mol_Weight> (STK728894)
291.33

>  <Mol_Formula> (STK728894)
C16H9N3OS

>  <Smiles> (STK728894)
N#Cc1cc2c(cc1C#N)SCC(=O)N2c1ccccc1

$$$$