-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.4583   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.6458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4083   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  7  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
  2  9  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <ID> (BBL000688)
BBL000688

>  <Rotatable_Bonds> (BBL000688)
5

>  <logP> (BBL000688)
0.702

>  <PSA> (BBL000688)
82.19

>  <H_Donors> (BBL000688)
3

>  <H_Acceptors> (BBL000688)
3

>  <Number_of_rings> (BBL000688)
2

>  <NAME> (BBL000688)
N-acetyltryptophan

>  <Mol_Weight> (BBL000688)
246.27

>  <Mol_Formula> (BBL000688)
C13H14N2O3

>  <Smiles> (BBL000688)
CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2

>  <CAS_Number> (BBL000688)
87-32-1

>  <Alternative_identifier> (BBL000688)
MFCD00005644

$$$$