-ISIS-  08091621332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2917    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.5000    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 10  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <ID> (BBL000620)
BBL000620

>  <Rotatable_Bonds> (BBL000620)
4

>  <logP> (BBL000620)
2.37

>  <PSA> (BBL000620)
51.32

>  <H_Donors> (BBL000620)
2

>  <H_Acceptors> (BBL000620)
0

>  <Number_of_rings> (BBL000620)
1

>  <NAME> (BBL000620)
2-[(2-methylbenzyl)sulfanyl]ethanamine

>  <Mol_Weight> (BBL000620)
181.30

>  <Mol_Formula> (BBL000620)
C10H15NS

>  <Smiles> (BBL000620)
NCCSCc1ccccc1C

>  <Alternative_identifier> (BBL000620)
MFCD09034636

$$$$