-ISIS-  08091621332D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.4750    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.1583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    3.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -2.5458    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  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
  4  6  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <ID> (BBL000719)
BBL000719

>  <Rotatable_Bonds> (BBL000719)
2

>  <logP> (BBL000719)
4.614

>  <PSA> (BBL000719)
94.64

>  <H_Donors> (BBL000719)
2

>  <H_Acceptors> (BBL000719)
3

>  <Number_of_rings> (BBL000719)
2

>  <NAME> (BBL000719)
4,5-dimethyl-2-[(phenylcarbonyl)amino]thiophene-3-carboxylic acid

>  <Mol_Weight> (BBL000719)
275.33

>  <Mol_Formula> (BBL000719)
C14H13NO3S

>  <Smiles> (BBL000719)
O=C(c1ccccc1)Nc1sc(c(c1C(=O)O)C)C

>  <Alternative_identifier> (BBL000719)
MFCD00437066

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