-ISIS-  08091621332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.2625    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.2792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -0.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -0.0625    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  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  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  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <ID> (BBL000789)
BBL000789

>  <Rotatable_Bonds> (BBL000789)
6

>  <logP> (BBL000789)
3.691

>  <PSA> (BBL000789)
106.86

>  <H_Donors> (BBL000789)
2

>  <H_Acceptors> (BBL000789)
4

>  <Number_of_rings> (BBL000789)
1

>  <NAME> (BBL000789)
diethyl 5-aminothiophene-2,4-dicarboxylate

>  <Mol_Weight> (BBL000789)
243.28

>  <Mol_Formula> (BBL000789)
C10H13NO4S

>  <Smiles> (BBL000789)
CCOC(=O)c1sc(c(c1)C(=O)OCC)N

>  <Alternative_identifier> (BBL000789)
MFCD00235167

$$$$