-ISIS-  08091621332D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.7500   -0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    0.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
>  <ID> (BBL000454)
BBL000454

>  <Rotatable_Bonds> (BBL000454)
1

>  <logP> (BBL000454)
-0.784

>  <PSA> (BBL000454)
81.9

>  <H_Donors> (BBL000454)
2

>  <H_Acceptors> (BBL000454)
0

>  <Number_of_rings> (BBL000454)
0

>  <NAME> (BBL000454)
2-cyanoethanethioamide

>  <Mol_Weight> (BBL000454)
100.14

>  <Mol_Formula> (BBL000454)
C3H4N2S

>  <Smiles> (BBL000454)
NC(=S)CC#N

>  <CAS_Number> (BBL000454)
7357-70-2

>  <Alternative_identifier> (BBL000454)
MFCD00010025

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