-ISIS-  08091621332D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.8833   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    0.5750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.8833   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -2.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -0.6917    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  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  2  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
  5  4  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <ID> (BBL000418)
BBL000418

>  <Rotatable_Bonds> (BBL000418)
2

>  <logP> (BBL000418)
3.478

>  <PSA> (BBL000418)
83.36

>  <H_Donors> (BBL000418)
1

>  <H_Acceptors> (BBL000418)
2

>  <Number_of_rings> (BBL000418)
3

>  <NAME> (BBL000418)
3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid

>  <Mol_Weight> (BBL000418)
244.27

>  <Mol_Formula> (BBL000418)
C12H8N2O2S

>  <Smiles> (BBL000418)
OC(=O)c1sc2c(c1n1cccc1)cccn2

>  <Alternative_identifier> (BBL000418)
MFCD15732197

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