-ISIS-  08091621332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5917    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    1.0208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.5167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.5000    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
    0.0042   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7 12  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <ID> (BBL000616)
BBL000616

>  <Rotatable_Bonds> (BBL000616)
3

>  <logP> (BBL000616)
2.505

>  <PSA> (BBL000616)
51.32

>  <H_Donors> (BBL000616)
2

>  <H_Acceptors> (BBL000616)
0

>  <Number_of_rings> (BBL000616)
1

>  <NAME> (BBL000616)
2-[(4-chlorobenzyl)sulfanyl]ethanamine

>  <Mol_Weight> (BBL000616)
201.72

>  <Mol_Formula> (BBL000616)
C9H12ClNS

>  <Smiles> (BBL000616)
NCCSCc1ccc(cc1)Cl

>  <Alternative_identifier> (BBL000616)
MFCD01764821

$$$$