-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.3667   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -1.5042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.7042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.4417    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  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
  5  4  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <ID> (BBL000721)
BBL000721

>  <Rotatable_Bonds> (BBL000721)
5

>  <logP> (BBL000721)
4.828

>  <PSA> (BBL000721)
83.64

>  <H_Donors> (BBL000721)
1

>  <H_Acceptors> (BBL000721)
3

>  <Number_of_rings> (BBL000721)
2

>  <NAME> (BBL000721)
ethyl 2-[(3-bromopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000721)
360.27

>  <Mol_Formula> (BBL000721)
C14H18BrNO3S

>  <Smiles> (BBL000721)
BrCCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2

>  <Alternative_identifier> (BBL000721)
MFCD00427048

$$$$