-ISIS-  08251614422D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.2958   -1.7542    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.2583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1625   -2.2542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12 14  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
  4 12  2  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
>  <ID> (STK137166)
STK137166

>  <Rotatable_Bonds> (STK137166)
3

>  <logP> (STK137166)
0.672

>  <PSA> (STK137166)
109.14

>  <H_Donors> (STK137166)
3

>  <H_Acceptors> (STK137166)
4

>  <Number_of_rings> (STK137166)
1

>  <NAME> (STK137166)
amino(3-nitrophenyl)acetic acid

>  <Mol_Weight> (STK137166)
196.16

>  <Mol_Formula> (STK137166)
C8H8N2O4

>  <Smiles> (STK137166)
OC(=O)C(c1cccc(c1)[N+](=O)[O-])N

$$$$