-ISIS-  08091621332D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.1250   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -0.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.4917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1458   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.1292    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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
  6  5  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <ID> (BBL000603)
BBL000603

>  <Rotatable_Bonds> (BBL000603)
3

>  <logP> (BBL000603)
2.462

>  <PSA> (BBL000603)
91.28

>  <H_Donors> (BBL000603)
2

>  <H_Acceptors> (BBL000603)
2

>  <Number_of_rings> (BBL000603)
2

>  <NAME> (BBL000603)
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

>  <Mol_Weight> (BBL000603)
222.27

>  <Mol_Formula> (BBL000603)
C10H10N2O2S

>  <Smiles> (BBL000603)
OC(=O)C(Sc1nc2c([nH]1)cccc2)C

>  <CAS_Number> (BBL000603)
21547-70-6

>  <Alternative_identifier> (BBL000603)
MFCD00627564

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