-ISIS-  08251613322D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.1792    0.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -2.0167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1792    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -2.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1625   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    1.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  6  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 18  3  2  0  0  0  0
 19 13  2  0  0  0  0
 20 16  1  0  0  0  0
 21  9  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 10  1  0  0  0  0
 25 20  2  0  0  0  0
 26 22  1  0  0  0  0
 27 13  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 24  1  0  0  0  0
  4  9  1  0  0  0  0
 21 25  1  0  0  0  0
 29 22  2  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   3   1  17  -1
M  END
>  <ID> (STK671987)
STK671987

>  <Rotatable_Bonds> (STK671987)
4

>  <logP> (STK671987)
6.13

>  <PSA> (STK671987)
113.67

>  <H_Donors> (STK671987)
1

>  <H_Acceptors> (STK671987)
5

>  <Number_of_rings> (STK671987)
4

>  <NAME> (STK671987)
2-[(E)-{[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol

>  <Mol_Weight> (STK671987)
423.81

>  <Mol_Formula> (STK671987)
C21H14ClN3O5

>  <Smiles> (STK671987)
COc1cc(cc(c1O)/C=N/c1ccc2c(c1)nc(o2)c1cccc(c1)Cl)[N+](=O)[O-]

$$$$