-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.4833    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.8625    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5208   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    1.7333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -1.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  2  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <ID> (BBL000529)
BBL000529

>  <Rotatable_Bonds> (BBL000529)
5

>  <logP> (BBL000529)
0.942

>  <PSA> (BBL000529)
97.93

>  <H_Donors> (BBL000529)
1

>  <H_Acceptors> (BBL000529)
2

>  <Number_of_rings> (BBL000529)
1

>  <NAME> (BBL000529)
3-[(pyrrolidin-1-ylcarbonothioyl)sulfanyl]propanoic acid

>  <Mol_Weight> (BBL000529)
219.33

>  <Mol_Formula> (BBL000529)
C8H13NO2S2

>  <Smiles> (BBL000529)
S=C(N1CCCC1)SCCC(=O)O

>  <Alternative_identifier> (BBL000529)
MFCD00196619

$$$$