-ISIS-  08251614012D

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    1.2958    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4292    2.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
>  <ID> (STK405970)
STK405970

>  <Rotatable_Bonds> (STK405970)
2

>  <logP> (STK405970)
3.012

>  <PSA> (STK405970)
55.4

>  <H_Donors> (STK405970)
1

>  <H_Acceptors> (STK405970)
3

>  <Number_of_rings> (STK405970)
3

>  <NAME> (STK405970)
4-(3-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione

>  <Mol_Weight> (STK405970)
299.37

>  <Mol_Formula> (STK405970)
C18H21NO3

>  <Smiles> (STK405970)
COc1cccc(c1)C1CC(=O)NC2=C1C(=O)CC(C2)(C)C

$$$$