-ISIS-  08091621332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.8542   -0.9917    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8542   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -2.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -2.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.4958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.9917    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  2  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 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
 13 18  2  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <ID> (BBL000437)
BBL000437

>  <Rotatable_Bonds> (BBL000437)
2

>  <logP> (BBL000437)
3.311

>  <PSA> (BBL000437)
64.43

>  <H_Donors> (BBL000437)
1

>  <H_Acceptors> (BBL000437)
1

>  <Number_of_rings> (BBL000437)
3

>  <NAME> (BBL000437)
3-(3-chlorobenzyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

>  <Mol_Weight> (BBL000437)
302.78

>  <Mol_Formula> (BBL000437)
C15H11ClN2OS

>  <Smiles> (BBL000437)
Clc1cccc(c1)Cn1c(=S)[nH]c2c(c1=O)cccc2

>  <Alternative_identifier> (BBL000437)
MFCD00176393

$$$$