-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.3750   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.5583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -2.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.0333    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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
>  <ID> (BBL000491)
BBL000491

>  <Rotatable_Bonds> (BBL000491)
3

>  <logP> (BBL000491)
2.751

>  <PSA> (BBL000491)
97.63

>  <H_Donors> (BBL000491)
2

>  <H_Acceptors> (BBL000491)
3

>  <Number_of_rings> (BBL000491)
1

>  <NAME> (BBL000491)
methyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

>  <Mol_Weight> (BBL000491)
213.26

>  <Mol_Formula> (BBL000491)
C9H11NO3S

>  <Smiles> (BBL000491)
COC(=O)c1c(N)sc(c1C)C(=O)C

>  <Alternative_identifier> (BBL000491)
MFCD00458197

$$$$