-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.7167    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    2.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    0.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  2  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  3  0  0  0  0
  9  2  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4  3  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
>  <ID> (BBL000440)
BBL000440

>  <Rotatable_Bonds> (BBL000440)
1

>  <logP> (BBL000440)
2.682

>  <PSA> (BBL000440)
77.14

>  <H_Donors> (BBL000440)
1

>  <H_Acceptors> (BBL000440)
1

>  <Number_of_rings> (BBL000440)
2

>  <NAME> (BBL000440)
6-(4-ethoxyphenyl)-2-thioxo-1,2-dihydropyridine-3-carbonitrile

>  <Mol_Weight> (BBL000440)
256.33

>  <Mol_Formula> (BBL000440)
C14H12N2OS

>  <Smiles> (BBL000440)
CCOc1ccc(cc1)c1ccc(c(=S)[nH]1)C#N

>  <Alternative_identifier> (BBL000440)
MFCD17780340

$$$$