-ISIS-  04031618482D

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    0.1208    2.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.1500    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15 11  2  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  2  0  0  0  0
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 25 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 24  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
 22 26  2  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <ID> (STK031059)
STK031059

>  <Supplier> (STK031059)
VitasMLaboratory, Ltd

>  <collection> (STK031059)
HTS-Compound

>  <Rotatable_Bonds> (STK031059)
3

>  <PSA> (STK031059)
70.47

>  <H_Donors> (STK031059)
1

>  <H_Acceptors> (STK031059)
2

>  <Number_of_rings> (STK031059)
4

>  <NAME> (STK031059)
8-(benzylamino)-7-(2-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

>  <Mol_Weight> (STK031059)
409.88

>  <Mol_Formula> (STK031059)
C21H20ClN5O2

>  <Smiles> (STK031059)
Clc1ccccc1Cn1c(NCc2ccccc2)nc2c1c(=O)n(c(=O)n2C)C

$$$$