-ISIS-  08251614582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.9042    3.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    2.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    2.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.5667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0958   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583    3.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -3.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 23  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26 25  1  0  0  0  0
 27 24  2  0  0  0  0
 28 26  2  0  0  0  0
  5  7  1  0  0  0  0
 22 17  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <ID> (STK060251)
STK060251

>  <Rotatable_Bonds> (STK060251)
4

>  <logP> (STK060251)
1.857

>  <PSA> (STK060251)
125.79

>  <H_Donors> (STK060251)
5

>  <H_Acceptors> (STK060251)
2

>  <Number_of_rings> (STK060251)
3

>  <NAME> (STK060251)
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-Nalpha-(phenylacetyl)phenylalaninamide

>  <Mol_Weight> (STK060251)
398.85

>  <Mol_Formula> (STK060251)
C19H19ClN6O2

>  <Smiles> (STK060251)
O=C(NC(C(=O)Nc1n[nH]c(n1)N)Cc1ccc(cc1)Cl)Cc1ccccc1

$$$$