-ISIS-  08251614502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    1.2958   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4375   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  3  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13 16  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17 21  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
  2  3  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <ID> (STK787181)
STK787181

>  <Rotatable_Bonds> (STK787181)
4

>  <logP> (STK787181)
0.619

>  <PSA> (STK787181)
100.31

>  <H_Donors> (STK787181)
1

>  <H_Acceptors> (STK787181)
2

>  <Number_of_rings> (STK787181)
2

>  <NAME> (STK787181)
methyl 5'-cyano-2'-methyl-6'-(methylsulfanyl)-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate

>  <Mol_Weight> (STK787181)
301.37

>  <Mol_Formula> (STK787181)
C15H15N3O2S

>  <Smiles> (STK787181)
COC(=O)C1=C(C)NC(=C(C1c1cccnc1)C#N)SC

$$$$