-ISIS-  08091621332D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0542   -0.7792    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0542   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -2.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    2.2083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083   -1.7792    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 12  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  2  0  0  0  0
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 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  4  2  0  0  0  0
 17  6  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
  6  5  1  0  0  0  0
 15 13  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <ID> (BBL000467)
BBL000467

>  <Rotatable_Bonds> (BBL000467)
3

>  <logP> (BBL000467)
2.726

>  <PSA> (BBL000467)
77.65

>  <H_Donors> (BBL000467)
1

>  <H_Acceptors> (BBL000467)
2

>  <Number_of_rings> (BBL000467)
3

>  <NAME> (BBL000467)
3-[2-(thiophen-2-yl)ethyl]quinazoline-2,4(1H,3H)-dione

>  <Mol_Weight> (BBL000467)
272.33

>  <Mol_Formula> (BBL000467)
C14H12N2O2S

>  <Smiles> (BBL000467)
O=c1[nH]c2ccccc2c(=O)n1CCc1cccs1

>  <Alternative_identifier> (BBL000467)
MFCD16653535

$$$$