-ISIS-  08091621332D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.2042    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.1750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.3292    0.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.7583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9417    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -3.4292    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  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  2  0  0  0  0
 17 11  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <ID> (BBL000806)
BBL000806

>  <Rotatable_Bonds> (BBL000806)
1

>  <logP> (BBL000806)
1.604

>  <PSA> (BBL000806)
81.14

>  <H_Donors> (BBL000806)
1

>  <H_Acceptors> (BBL000806)
2

>  <Number_of_rings> (BBL000806)
4

>  <NAME> (BBL000806)
4-hydroxy-2,3,4,7,8,9,10,11-octahydro[1]benzothieno[2',3':4,5]pyrimido[1,2-a]azepin-13(1H)-one

>  <Mol_Weight> (BBL000806)
290.39

>  <Mol_Formula> (BBL000806)
C15H18N2O2S

>  <Smiles> (BBL000806)
OC1CCCc2c1sc1c2c(=O)n2c(n1)CCCCC2

>  <Alternative_identifier> (BBL000806)
MFCD00426947

$$$$