-ISIS-  08091621332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0042    0.0083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0042   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -1.5083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4583   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
  5  6  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <ID> (BBL000445)
BBL000445

>  <Rotatable_Bonds> (BBL000445)
3

>  <logP> (BBL000445)
2.881

>  <PSA> (BBL000445)
64.43

>  <H_Donors> (BBL000445)
1

>  <H_Acceptors> (BBL000445)
1

>  <Number_of_rings> (BBL000445)
2

>  <NAME> (BBL000445)
3-(3-methylbutyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

>  <Mol_Weight> (BBL000445)
248.35

>  <Mol_Formula> (BBL000445)
C13H16N2OS

>  <Smiles> (BBL000445)
CC(CCn1c(=S)[nH]c2c(c1=O)cccc2)C

>  <Alternative_identifier> (BBL000445)
MFCD03141136

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