-ISIS-  08251613502D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.0917    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.7583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6875   -0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    2.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 17  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  2  0  0  0  0
 16 14  1  0  0  0  0
 17 21  1  0  0  0  0
 18  8  2  0  0  0  0
 19 12  2  0  0  0  0
 20  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23 12  1  0  0  0  0
 24 22  1  0  0  0  0
  2  4  1  0  0  0  0
 11 10  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <ID> (STL372224)
STL372224

>  <Rotatable_Bonds> (STL372224)
6

>  <logP> (STL372224)
0.271

>  <PSA> (STL372224)
105.17

>  <H_Donors> (STL372224)
2

>  <H_Acceptors> (STL372224)
6

>  <Number_of_rings> (STL372224)
3

>  <NAME> (STL372224)
N-[(5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-beta-alanine

>  <Mol_Weight> (STL372224)
332.31

>  <Mol_Formula> (STL372224)
C16H16N2O6

>  <Smiles> (STL372224)
CCn1cc(C(=O)NCCC(=O)O)c(=O)c2c1cc1OCOc1c2

$$$$