-ISIS-  08251613402D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.4708    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4708    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.7125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9292   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -0.3167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    3.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -2.8792    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  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 23  2  0  0  0  0
 23  8  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <ID> (STK995645)
STK995645

>  <Rotatable_Bonds> (STK995645)
8

>  <logP> (STK995645)
1.133

>  <PSA> (STK995645)
165.19

>  <H_Donors> (STK995645)
2

>  <H_Acceptors> (STK995645)
5

>  <Number_of_rings> (STK995645)
3

>  <NAME> (STK995645)
2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]pentanedioic acid

>  <Mol_Weight> (STK995645)
402.45

>  <Mol_Formula> (STK995645)
C18H14N2O5S2

>  <Smiles> (STK995645)
OC(=O)CCC(N1C(=S)S/C(=C\c2ccnc3c2cccc3)/C1=O)C(=O)O

$$$$