-ISIS-  08091621332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.8625   -1.4875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8625   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    3.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -2.4875    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 16  2  0  0  0  0
 12  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  2  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
  5  6  1  0  0  0  0
 11 17  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <ID> (BBL000448)
BBL000448

>  <Rotatable_Bonds> (BBL000448)
1

>  <logP> (BBL000448)
3.311

>  <PSA> (BBL000448)
64.43

>  <H_Donors> (BBL000448)
1

>  <H_Acceptors> (BBL000448)
1

>  <Number_of_rings> (BBL000448)
3

>  <NAME> (BBL000448)
3-(4-chlorobenzyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

>  <Mol_Weight> (BBL000448)
302.78

>  <Mol_Formula> (BBL000448)
C15H11ClN2OS

>  <Smiles> (BBL000448)
Clc1ccc(cc1)Cn1c(=S)[nH]c2c(c1=O)cccc2

>  <Alternative_identifier> (BBL000448)
MFCD02650888

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