-ISIS-  08091621332D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.1458   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    1.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
  4  5  2  0  0  0  0
 14  8  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <ID> (BBL000248)
BBL000248

>  <Rotatable_Bonds> (BBL000248)
1

>  <logP> (BBL000248)
3.286

>  <PSA> (BBL000248)
67.15

>  <H_Donors> (BBL000248)
2

>  <H_Acceptors> (BBL000248)
0

>  <Number_of_rings> (BBL000248)
3

>  <NAME> (BBL000248)
3-(1,3-benzothiazol-2-yl)aniline

>  <Mol_Weight> (BBL000248)
226.30

>  <Mol_Formula> (BBL000248)
C13H10N2S

>  <Smiles> (BBL000248)
Nc1cccc(c1)c1nc2c(s1)cccc2

>  <CAS_Number> (BBL000248)
41230-21-1

>  <Alternative_identifier> (BBL000248)
MFCD00579111

$$$$