GV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.5202    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <EXTREG>  (GV)
GV

> <logP> (-1.33)
-1.33 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -1.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (AV)
AV

> <logP> (-1.13)
-1.13 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (LV)
LV

> <logP> (0.26)
0.26 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (IV)
IV

> <logP> (0.16)
0.16 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
GF
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.5803   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -1.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (GF)
GF

> <logP> (-0.56)
-0.56 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -1.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <EXTREG>  (VV)
VV

> <logP> (-0.32)
-0.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292    0.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (FV)
FV

> <logP> (0.43)
0.43 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AL
  -MTS-   04020713382D 0   0.00000     0.00000     0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (AL)
AL

> <logP> (-0.54)
-0.54 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AA
  -MTS-   04020713382D 0   0.00000     0.00000     0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <EXTREG>  (AA)
AA

> <logP> (-2)
-2 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
GL
  -MTS-   04020713382D 0   0.00000     0.00000     0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (GL)
GL

> <logP> (-0.78)
-0.78 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LI
  -MTS-   04020713382D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (LI)
LI

> <logP> (0.68)
0.68 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FG
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    3.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (FG)
FG

> <logP> (-0.5)
-0.5 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VA
  -MTS-   04020713382D 0   0.00000     0.00000     0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -0.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (VA)
VA

> <logP> (-1.14)
-1.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
YV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.1959   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -1.7664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -0.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    0.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    1.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (YV)
YV

> <logP> (-0.2)
-0.2 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
YL
  -MTS-   04020713382D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.1959   -3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    1.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (YL)
YL

> <logP> (0.32)
0.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
YF
  -MTS-   04020713382D 0   0.00000     0.00000     0

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.5714   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -1.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    2.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -0.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9426    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577   -1.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (YF)
YF

> <logP> (0.54)
0.54 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
WV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -2.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <EXTREG>  (WV)
WV

> <logP> (0.73)
0.73 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
MV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.4390   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -1.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (MV)
MV

> <logP> (-0.28)
-0.28 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
MF
  -MTS-   04020713382D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4857   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    2.7890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -3.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (MF)
MF

> <logP> (0.42)
0.42 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
SV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.5656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (SV)
SV

> <logP> (-1.53)
-1.53 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
SF
  -MTS-   04020713382D 0   0.00000     0.00000     0

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.6183   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (SF)
SF

> <logP> (-0.79)
-0.79 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
TV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <EXTREG>  (TV)
TV

> <logP> (-1.25)
-1.25 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
TI
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (TI)
TI

> <logP> (-0.86)
-0.86 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
NV
  -MTS-   04020713382D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (NV)
NV

> <logP> (-1.85)
-1.85 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
NI
  -MTS-   04020713382D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (NI)
NI

> <logP> (-1.43)
-1.43 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
NF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (NF)
NF

> <logP> (-1.14)
-1.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LN
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    1.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (LN)
LN

> <logP> (-1.3)
-1.3 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IN
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.7378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (IN)
IN

> <logP> (-1.41)
-1.41 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
QV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.2294   -2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -0.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    3.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    1.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    1.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157   -0.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838    0.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204   -0.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (QV)
QV

> <logP> (-1.85)
-1.85 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
QL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.2294   -2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -1.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    2.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    1.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5573    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (QL)
QL

> <logP> (-1.32)
-1.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
QF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.4857   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    2.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    3.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (QF)
QF

> <logP> (-1.14)
-1.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FQ
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    1.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4799    0.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    3.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (FQ)
FQ

> <logP> (-1.03)
-1.03 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VQ
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202    0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    1.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355   -2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -2.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    0.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (VQ)
VQ

> <logP> (-1.82)
-1.82 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
KL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.3956    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    3.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -2.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -1.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (KL)
KL

> <logP> (-0.26)
-0.26 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
KF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8517   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816   -3.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    0.5608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405    1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    3.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (KF)
KF

> <logP> (0.12)
0.12 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FK
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149    1.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    3.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (FK)
FK

> <logP> (0.14)
0.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
OF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    8.4857   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    1.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    3.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -3.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (OF)
OF

> <logP> (-0.41)
-0.41 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
OL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.4336   -2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    2.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1764    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783   -1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (OL)
OL

> <logP> (-0.71)
-0.71 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VAA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -0.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236    0.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3536   -1.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (VAA)
VAA

> <logP> (-1.4)
-1.4 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VAV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (VAV)
VAV

> <logP> (-0.67)
-0.67 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VIG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.3714    3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    0.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238   -2.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (VIG)
VIG

> <logP> (-0.45)
-0.45 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
ALV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -3.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5211    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461    3.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    3.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (ALV)
ALV

> <logP> (-0.14)
-0.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VFA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.7533   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -3.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -2.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722   -0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    2.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    3.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    4.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (VFA)
VFA

> <logP> (0.06)
0.06 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AVI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -0.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6977   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652   -0.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -1.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (AVI)
AVI

> <logP> (-0.2)
-0.2 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IFA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6183   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -3.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722   -0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    2.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    3.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    4.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (IFA)
IFA

> <logP> (0.52)
0.52 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
GAV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.4651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -0.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5284   -1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (GAV)
GAV

> <logP> (-1.56)
-1.56 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.4607    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    4.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009    2.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -3.9649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (AGF)
AGF

> <logP> (-0.71)
-0.71 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IAV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    1.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    0.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156   -1.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (IAV)
IAV

> <logP> (-0.21)
-0.21 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FGL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8482   -4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -3.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -0.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    1.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    4.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5905    4.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    2.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (FGL)
FGL

> <logP> (0.6)
0.6 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FIG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    1.2358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5135    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872    1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5061    2.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (FIG)
FIG

> <logP> (0.34)
0.34 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
VVI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -0.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -0.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8642    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8551    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8711   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7386   -0.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752   -1.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (VVI)
VVI

> <logP> (0.49)
0.49 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
GLG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    3.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    3.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (GLG)
GLG

> <logP> (-1.23)
-1.23 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AYL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    6.9279   -4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -4.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -2.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    2.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928    4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628    4.1102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (AYL)
AYL

> <logP> (-0.04)
-0.04 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AYF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.9279   -4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -2.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9913    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    4.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (AYF)
AYF

> <logP> (0.26)
0.26 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
WAA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.0138    4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    3.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -2.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -4.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (WAA)
WAA

> <logP> (-0.38)
-0.38 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
WIG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   -3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225   -2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (WIG)
WIG

> <logP> (0.62)
0.62 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
WGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    5.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    3.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    5.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    1.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -1.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -5.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -3.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -3.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <EXTREG>  (WGF)
WGF

> <logP> (0.99)
0.99 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
WAV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    4.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    3.3758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -2.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -3.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -4.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -2.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9856   -5.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -4.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (WAV)
WAV

> <logP> (0.36)
0.36 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
AMV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.5202    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -2.0023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647   -2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    0.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5174    2.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5284   -0.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (AMV)
AMV

> <logP> (-0.63)
-0.63 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IMF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    9.5022    2.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410    1.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -2.5578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -4.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (IMF)
IMF

> <logP> (1.28)
1.28 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LSF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.5022    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    2.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    4.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -4.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (LSF)
LSF

> <logP> (0.23)
0.23 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LTL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -1.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LTL)
LTL

> <logP> (0.24)
0.24 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
KFV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.8500   -4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -4.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -2.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460   -2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805    2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442    2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    4.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    4.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (KFV)
KFV

> <logP> (0.51)
0.51 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
KIF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.4268   -2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -2.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -1.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327   -2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    0.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4178    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    2.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    3.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (KIF)
KIF

> <logP> (0.65)
0.65 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
KFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    4.8500   -4.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -4.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -2.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760   -2.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455    1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694    4.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (KFL)
KFL

> <logP> (0.98)
0.98 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LKF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.9684   -5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -3.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -3.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -1.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    0.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    3.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    2.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (LKF)
LKF

> <logP> (1.14)
1.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
OIV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5223    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -3.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    1.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    1.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8379    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -0.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8291   -0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (OIV)
OIV

> <logP> (-0.43)
-0.43 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
OFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.4857    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    2.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    1.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    4.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    4.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    0.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -2.1937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272   -2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -4.8915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (OFL)
OFL

> <logP> (0.54)
0.54 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LOF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    9.5022    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    2.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    4.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075   -3.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -4.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (LOF)
LOF

> <logP> (0.53)
0.53 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
RIF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.9205    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1999    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    2.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    3.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148   -0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -3.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -4.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (RIF)
RIF

> <logP> (-0.04)
-0.04 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
RFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 34  0  0  0  0  0  0  0  0999 V2000
    8.4783    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    3.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429    3.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    5.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    5.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -2.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238   -4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -4.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -5.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (RFL)
RFL

> <logP> (-0.03)
-0.03 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LRF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.9684   -5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -3.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -3.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744   -3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -2.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -1.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -0.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104   -0.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3582   -2.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    0.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976    3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    3.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    4.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968    5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    3.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    2.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    1.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (LRF)
LRF

> <logP> (-0.06)
-0.06 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LFR
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 34  0  0  0  0  0  0  0  0999 V2000
    7.6183   -2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.8926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -4.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    2.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    2.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463    2.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763    2.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000    1.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    4.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    4.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (LFR)
LFR

> <logP> (-0.12)
-0.12 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IFR
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 34  0  0  0  0  0  0  0  0999 V2000
    7.6183   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766   -3.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3463    2.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763    2.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000    1.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    4.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (IFR)
IFR

> <logP> (-0.05)
-0.05 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
HIF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.3493    3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    2.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    2.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    3.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    3.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    0.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -0.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -2.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003   -3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -1.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903   -2.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5403   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1447   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2697   -2.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695   -3.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <EXTREG>  (HIF)
HIF

> <logP> (0.44)
0.44 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FHL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.2460    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6623    1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407   -0.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895   -4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9845   -4.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    1.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    0.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    2.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    3.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    4.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    3.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -1.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <EXTREG>  (FHL)
FHL

> <logP> (0.64)
0.64 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
IHV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.2138   -3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -2.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    3.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    3.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105   -0.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904   -3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077   -1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2129   -0.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (IHV)
IHV

> <logP> (-0.24)
-0.24 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
GFH
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.3104    4.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    3.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    2.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    0.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2521   -3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -3.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -4.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -3.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849    0.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680   -0.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (GFH)
GFH

> <logP> (-0.92)
-0.92 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
WHV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.5972   -0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    3.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    1.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9849    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -2.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -3.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047   -4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -4.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -5.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -3.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -4.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760   -5.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -4.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (WHV)
WHV

> <logP> (0.31)
0.31 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FWH
  -MTS-   04020713392D 0   0.00000     0.00000     0

 39 42  0  0  0  0  0  0  0  0999 V2000
    9.8753    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8778    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904    1.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047    3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    4.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077    5.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986    3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691    0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   -1.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -2.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -4.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -4.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -5.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352   -2.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -4.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 36  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <EXTREG>  (FWH)
FWH

> <logP> (1)
1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
DFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    7.6183   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -2.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -1.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722   -0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    2.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    4.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (DFL)
DFL

> <logP> (0.4)
0.4 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
DIF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    2.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    4.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    4.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -4.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -4.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (DIF)
DIF

> <logP> (0.61)
0.61 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FDL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.8482   -4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6540   -0.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    0.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    3.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    4.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    4.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    2.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (FDL)
FDL

> <logP> (0.39)
0.39 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LDL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    2.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (LDL)
LDL

> <logP> (0.16)
0.16 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
ILD
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    2.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    3.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    3.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (ILD)
ILD

> <logP> (-0.04)
-0.04 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
EFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    8.4857    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    2.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    4.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    1.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935   -2.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631   -3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -3.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600   -3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -4.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (EFL)
EFL

> <logP> (0.32)
0.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
EIF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.8895    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7831    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -4.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (EIF)
EIF

> <logP> (0.43)
0.43 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FEF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8482   -5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.9503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462   -0.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857   -2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    0.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    4.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393    4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    3.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    2.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    1.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (FEF)
FEF

> <logP> (0.65)
0.65 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LEF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    9.5022    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    2.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    4.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075   -3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718   -2.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -4.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (LEF)
LEF

> <logP> (0.48)
0.48 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
LIE
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9561    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   -0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -1.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5051    1.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699    1.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6561   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236   -1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -2.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (LIE)
LIE

> <logP> (0.07)
0.07 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174.")
"Akamatsu, M.; Fujita, T. Quantitative analyses of hydrophobicity of di to pentapeptides having un-ionizable side chains with substituent and structural parameters. J. Pharm. Sci. 1992, 81, 164-174." 

> <Notes> (   )
                  

$$$$ 
FL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FL)
FL

> <logP> (-1.17)
-1.17 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LF 
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (LF )
LF 

> <logP> (-1.15)
-1.15 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (-0.85)
-0.85 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (LL)
LL

> <logP> (-1.46)
-1.46 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (LV)
LV

> <logP> (-2.05)
-2.05 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -1.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (VL)
VL

> <logP> (-2.07)
-2.07 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
AI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.5202    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (AI)
AI

> <logP> (-2.6)
-2.6 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LI 
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (LI )
LI 

> <logP> (-1.64)
-1.64 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VV 
  -MTS-   04020713392D 0   0.00000     0.00000     0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    0.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2429   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -1.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <EXTREG>  (VV )
VV 

> <logP> (-2.82)
-2.82 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
II
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (II)
II

> <logP> (-1.82)
-1.82 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810   -3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (-0.27)
-0.27 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WF)
WF

> <logP> (-0.47)
-0.47 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0138    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WA)
WA

> <logP> (-1.98)
-1.98 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -2.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (-0.73)
-0.73 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (WY)
WY

> <logP> (-1.13)
-1.13 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495    0.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (LY)
LY

> <logP> (-1.94)
-1.94 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.1959   -3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4013    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290    1.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (YL)
YL

> <logP> (-1.75)
-1.75 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    0.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    3.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (VY)
VY

> <logP> (-2.52)
-2.52 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (FY)
FY

> <logP> (-1.68)
-1.68 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (YY)
YY

> <logP> (-1.87)
-1.87 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LM
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -2.5843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    1.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (LM)
LM

> <logP> (-1.87)
-1.87 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
ML
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.4390   -2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.6506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (ML)
ML

> <logP> (-1.84)
-1.84 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
MV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.4390   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    1.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300   -1.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (MV)
MV

> <logP> (-2.53)
-2.53 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FM
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    1.1732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    3.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FM)
FM

> <logP> (-1.59)
-1.59 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
SL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    1.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -1.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <EXTREG>  (SL)
SL

> <logP> (-2.49)
-2.49 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
PF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.4845    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (PF)
PF

> <logP> (-2.07)
-2.07 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
PL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.4845    2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    1.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -0.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -2.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -3.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (PL)
PL

> <logP> (-2.41)
-2.41 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
PI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.4845    2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    2.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -0.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -3.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -1.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (PI)
PI

> <logP> (-2.56)
-2.56 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.1760    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    1.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (FP)
FP

> <logP> (-1.36)
-1.36 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.5966   -2.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    2.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (LP)
LP

> <logP> (-1.76)
-1.76 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.5966   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    2.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (IP)
IP

> <logP> (-1.79)
-1.79 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FFF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.5194   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    5.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    5.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    3.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
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  5 13  1  0  0  0  0
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 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
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 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (FFF)
FFF

> <logP> (-0.02)
-0.02 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
GFF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.5803   -4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7192   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5107    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8748    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    4.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (GFF)
GFF

> <logP> (-1.33)
-1.33 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
PVG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.4845    3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    3.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5698    4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8875   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -0.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -2.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8629   -4.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -4.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (PVG)
PVG

> <logP> (-2.33)
-2.33 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8482   -5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -4.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8584    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9829    4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    3.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <EXTREG>  (FVF)
FVF

> <logP> (-0.76)
-0.76 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FVA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
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    0.5201   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0166   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6409    3.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (FVA)
FVA

> <logP> (-2.19)
-2.19 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LVV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   -0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -1.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (LVV)
LVV

> <logP> (-2.1)
-2.1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LII
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9561    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   -0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9955    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699   -1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065   -2.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (LII)
LII

> <logP> (-1.11)
-1.11 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LVL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -1.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LVL)
LVL

> <logP> (-1.57)
-1.57 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LAL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 25 24  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -0.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -1.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <EXTREG>  (LAL)
LAL

> <logP> (-2.03)
-2.03 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    3.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    3.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (LLL)
LLL

> <logP> (-0.94)
-0.94 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WGG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    3.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -2.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -4.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WGG)
WGG

> <logP> (-2.72)
-2.72 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WFA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225   -2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (WFA)
WFA

> <logP> (-1)
-1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WWL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810   -3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (WWL)
WWL

> <logP> (0.36)
0.36 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.3716    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416    2.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    4.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5904    4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -2.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    0.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (LLY)
LLY

> <logP> (-1.34)
-1.34 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VFY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.7533   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -4.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -2.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -2.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    4.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    4.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 31  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (VFY)
VFY

> <logP> (-1.5)
-1.5 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
GFY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.5803   -4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    4.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    4.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (GFY)
GFY

> <logP> (-1.96)
-1.96 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YLV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1959   -4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -3.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -3.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1377    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    1.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9006    3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    4.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (YLV)
YLV

> <logP> (-1.45)
-1.45 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 35  0  0  0  0  0  0  0  0999 V2000
    5.1959   -5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -3.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -4.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -2.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -2.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261    0.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    0.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0685    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202    3.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888    1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (YVF)
YVF

> <logP> (-1.37)
-1.37 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.1959   -5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -3.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -3.9503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -2.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -4.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -1.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887    0.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    3.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    4.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204    5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959    3.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475    2.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (YGF)
YGF

> <logP> (-1.86)
-1.86 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YYL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.5194   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -4.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -5.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -4.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -5.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -1.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1692    3.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    5.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    4.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    4.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    2.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <EXTREG>  (YYL)
YYL

> <logP> (-1.38)
-1.38 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
AYI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    6.9279   -4.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -4.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -2.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368    2.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9955    2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    4.2603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (AYI)
AYI

> <logP> (-2.04)
-2.04 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IYV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    7.9659   -3.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952   -2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -3.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    2.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237    3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0925    4.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    4.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (IYV)
IYV

> <logP> (-1.77)
-1.77 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
MLF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.8895    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    2.6505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271   -1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7914    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -4.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (MLF)
MLF

> <logP> (-1.03)
-1.03 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LSL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -0.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -1.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (LSL)
LSL

> <logP> (-2.35)
-2.35 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
ISL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -0.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1796    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5327   -0.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693   -1.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (ISL)
ISL

> <logP> (-2.28)
-2.28 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
ISI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674   -0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956    2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -0.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156   -1.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (ISI)
ISI

> <logP> (-2.64)
-2.64 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
SLI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    1.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    3.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    3.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (SLI)
SLI

> <logP> (-1.99)
-1.99 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
SLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    3.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    3.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (SLL)
SLL

> <logP> (-2.03)
-2.03 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FIT
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.1787    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742    2.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    2.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301    4.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019    2.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (FIT)
FIT

> <logP> (-1.95)
-1.95 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LIT
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.9561    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558   -0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1305   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9955    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8699   -1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065   -2.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LIT)
LIT

> <logP> (-2.14)
-2.14 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IIT
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.1796    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    1.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2794   -0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253   -1.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935   -1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301   -2.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (IIT)
IIT

> <logP> (-2.23)
-2.23 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LTI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842   -0.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   -0.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -1.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LTI)
LTI

> <logP> (-2.3)
-2.3 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
TLI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    3.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    3.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (TLI)
TLI

> <logP> (-1.66)
-1.66 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
TVL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -1.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (TVL)
TVL

> <logP> (-1.97)
-1.97 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
PLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.2639    3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    4.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    1.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -1.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939   -2.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (PLL)
PLL

> <logP> (-1.64)
-1.64 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LPL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.5966   -4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -4.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LPL)
LPL

> <logP> (-1.56)
-1.56 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.3326   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    2.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    4.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LLP)
LLP

> <logP> (-1.58)
-1.58 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IPI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.5966   -3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -3.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -3.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    1.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519    1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    3.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    3.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (IPI)
IPI

> <logP> (-1.65)
-1.65 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FGGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.8482   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993    3.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004    3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659    3.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2359    3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0959    3.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0959    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2359    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    5.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    5.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (FGGF)
FGGF

> <logP> (-1.51)
-1.51 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VAAF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    9.3186    5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3202    4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401    4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    3.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1885    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009    1.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -0.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -1.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -3.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -5.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -5.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -5.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (VAAF)
VAAF

> <logP> (-1.91)
-1.91 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.3269    5.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    4.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    4.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    3.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    1.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -2.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -3.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082   -4.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121   -4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8755   -3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7550   -4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9016   -5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -5.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -5.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <EXTREG>  (LLVF)
LLVF

> <logP> (-0.25)
-0.25 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLLV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -1.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    1.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    0.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3956    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -0.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1817    1.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0846    1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0871    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0721   -0.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (LLLV)
LLLV

> <logP> (-0.51)
-0.51 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VGFF
  -MTS-   04020713392D 0   0.00000     0.00000     0

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    7.4709   -4.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7217    4.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426    5.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    5.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
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 33 34  2  0  0  0  0
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 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (VGFF)
VGFF

> <logP> (-0.51)
-0.51 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
AVLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.5172   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -4.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -3.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -3.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -1.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    1.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    2.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6651    3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (AVLL)
AVLL

> <logP> (-1.74)
-1.74 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IAGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 32  0  0  0  0  0  0  0  0999 V2000
    7.7677    5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    3.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5004    2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009    1.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7412   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1554   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -5.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (IAGF)
IAGF

> <logP> (-1.78)
-1.78 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FFFF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.4550   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -3.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -3.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -3.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3624   -2.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681   -3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    0.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1965    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0605    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0685    0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    2.9930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    3.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    4.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    4.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    4.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 45  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <EXTREG>  (FFFF)
FFFF

> <logP> (1.63)
1.63 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 35  0  0  0  0  0  0  0  0999 V2000
    4.3269    5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    4.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    3.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    3.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    1.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667   -3.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499   -4.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -5.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -5.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (LLGF)
LLGF

> <logP> (-0.42)
-0.42 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLAF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.3269    5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3284    4.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    3.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    3.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601    1.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369   -3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003   -3.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667   -3.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8499   -4.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -5.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -5.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 33  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <EXTREG>  (LLAF)
LLAF

> <logP> (-1)
-1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLLF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.9363    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    4.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    4.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    4.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9471   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -0.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -3.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607   -4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -3.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280   -3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945   -3.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5541   -5.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777   -5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -5.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956   -5.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -5.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 36  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <EXTREG>  (LLLF)
LLLF

> <logP> (0.24)
0.24 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IIVV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 33  0  0  0  0  0  0  0  0999 V2000
    3.1796    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    1.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    0.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -1.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286   -0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4011   -1.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4011   -2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445   -1.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074   -1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3499   -0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749   -2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049   -3.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -3.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (IIVV)
IIVV

> <logP> (-1.41)
-1.41 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IIGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 35  0  0  0  0  0  0  0  0999 V2000
   11.6043    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691    0.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7222    2.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5207    4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944    3.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7907    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560    1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    2.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -3.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -4.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (IIGF)
IIGF

> <logP> (-0.99)
-0.99 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IAAI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 29  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2099   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374   -0.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674   -1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    0.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7437   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6137    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4737   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3437    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6162    1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8712   -1.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012   -1.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (IAAI)
IAAI

> <logP> (-2.82)
-2.82 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FFGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.3120   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -3.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766   -4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -5.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066   -5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -2.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436   -0.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882   -1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4406    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645    1.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    3.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    4.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    4.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    5.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    5.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    5.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (FFGF)
FFGF

> <logP> (0.17)
0.17 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VLVL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.5172   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -3.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.8604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    0.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173    2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    3.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    2.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    1.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2849    1.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1878    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0587    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234    3.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4453   -0.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   -0.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (VLVL)
VLVL

> <logP> (-1.23)
-1.23 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WLLV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.0138    5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    4.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    5.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    5.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    1.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807   -0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218   -0.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -2.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -3.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -4.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103   -5.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -5.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345   -3.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125   -4.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (WLLV)
WLLV

> <logP> (0.23)
0.23 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WGLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 38 39  0  0  0  0  0  0  0  0999 V2000
    7.0138    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    4.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    4.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    5.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    5.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    3.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    1.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -0.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2343   -1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -3.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2825   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5563   -2.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <EXTREG>  (WGLL)
WGLL

> <logP> (0.06)
0.06 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YILG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 36 36  0  0  0  0  0  0  0  0999 V2000
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    2.8979   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7822    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6547    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353    3.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    4.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884    4.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160    5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 27 29  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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M  END
>  <EXTREG>  (YILG)
YILG

> <logP> (-1.49)
-1.49 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FVYF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 45 47  0  0  0  0  0  0  0  0999 V2000
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   10.3679    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1219    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2369    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6189    5.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    5.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 31  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <EXTREG>  (FVYF)
FVYF

> <logP> (-0.32)
-0.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IYIV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 39 39  0  0  0  0  0  0  0  0999 V2000
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    7.2656    4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    2.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418    2.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2131    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181    3.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3367    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    0.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <EXTREG>  (IYIV)
IYIV

> <logP> (-1.09)
-1.09 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VFLT
  -MTS-   04020713392D 0   0.00000     0.00000     0

 37 37  0  0  0  0  0  0  0  0999 V2000
    6.7533   -4.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -4.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -3.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153    0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    2.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7242    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705    3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178    0.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478    0.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (VFLT)
VFLT

> <logP> (-1.32)
-1.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
MILI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 36 35  0  0  0  0  0  0  0  0999 V2000
    1.4317    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -1.8760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992   -1.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999   -1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035   -2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -3.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    0.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654    0.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0754    3.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6193    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752    2.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <EXTREG>  (MILI)
MILI

> <logP> (-0.49)
-0.49 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VMFI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 38 38  0  0  0  0  0  0  0  0999 V2000
    1.3773   -6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2445   -4.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -3.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8513   -1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813   -1.8852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4508    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4568   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9800    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9263    4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    5.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    5.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <EXTREG>  (VMFI)
VMFI

> <logP> (-0.63)
-0.63 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
PLLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.2639    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    3.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    4.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    4.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    5.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    3.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    2.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    1.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -0.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -2.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -4.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -5.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -4.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (PLLL)
PLLL

> <logP> (-1.06)
-1.06 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LPLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 35  0  0  0  0  0  0  0  0999 V2000
    3.4116    5.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    4.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    4.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    4.1412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    1.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554   -0.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -2.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -4.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793   -4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -2.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (LPLL)
LPLL

> <logP> (-0.92)
-0.92 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLPL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.3326   -5.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -4.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -3.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -1.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -2.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -3.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551   -1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    0.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    2.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976    3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    4.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851    2.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (LLPL)
LLPL

> <logP> (-1)
-1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LLLP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.5969   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -0.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -0.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7765   -0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3559   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5503    1.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674    1.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2774    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4674    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271    3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9761    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4302    4.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (LLLP)
LLLP

> <logP> (-1.18)
-1.18 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IPGI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.5966   -5.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -5.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -4.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -4.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705   -5.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -5.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -3.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -2.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    2.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    5.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    5.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    3.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    4.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (IPGI)
IPGI

> <logP> (-1.69)
-1.69 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VPVL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.3683    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    5.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    4.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    3.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    2.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    3.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    0.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101   -1.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644   -2.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -3.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507   -4.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877   -6.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -4.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197   -2.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491   -4.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <EXTREG>  (VPVL)
VPVL

> <logP> (-1.91)
-1.91 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VPGV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.5966   -4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -5.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -3.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -4.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -5.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -2.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -2.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    2.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    2.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    4.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    5.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    3.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    5.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (VPGV)
VPGV

> <logP> (-2.83)
-2.83 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YPGW
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.6840   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -3.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -4.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -5.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -7.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -5.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -2.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    0.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    2.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    2.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    4.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    6.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    6.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    7.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    6.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    5.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    3.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 38  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (YPGW)
YPGW

> <logP> (-1.25)
-1.25 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YPGI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 35 36  0  0  0  0  0  0  0  0999 V2000
    5.6840   -5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -3.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -4.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -3.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -4.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -5.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -6.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -7.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -5.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -2.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    2.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    2.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    3.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    6.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    6.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    4.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    4.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482    4.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    5.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (YPGI)
YPGI

> <logP> (-1.65)
-1.65 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
GGFVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.5924    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    6.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    5.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4534    3.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    3.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180    2.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8224    0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5524    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554   -0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8254   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869   -1.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -1.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571   -3.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -4.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -4.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -4.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4010   -6.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -5.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -4.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -5.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -6.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -6.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (GGFVF)
GGFVF

> <logP> (-1.4)
-1.4 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VFVGL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 41  0  0  0  0  0  0  0  0999 V2000
    6.7533   -6.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -6.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3650   -6.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -5.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -3.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147   -0.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7845    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    2.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    2.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737    3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427    3.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    4.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    5.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    4.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5422    4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059    4.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5392    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    6.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    6.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    6.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (VFVGL)
VFVGL

> <logP> (-0.97)
-0.97 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
VGFVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 44 45  0  0  0  0  0  0  0  0999 V2000
    8.6334    6.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    6.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    5.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    4.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    4.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    5.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    2.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    2.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -4.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -3.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -4.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666   -4.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314   -4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299   -5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5590   -5.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -4.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -6.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -6.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -6.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <EXTREG>  (VGFVF)
VGFVF

> <logP> (-0.5)
-0.5 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
GAALL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.5202    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    1.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9540    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8240    3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    3.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -0.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406   -0.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9365   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947   -2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256   -3.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4136   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8002   -1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7961   -2.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -1.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (GAALL)
GAALL

> <logP> (-2.55)
-2.55 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
AFGVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.5803   -7.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -7.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -5.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -5.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -3.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    0.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    3.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    4.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290    5.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623    5.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    5.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926    6.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9226    6.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    2.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    4.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <EXTREG>  (AFGVF)
AFGVF

> <logP> (-0.59)
-0.59 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
AGFVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 42 43  0  0  0  0  0  0  0  0999 V2000
    8.4607    6.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    6.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009    5.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    5.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    0.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -3.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -4.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -3.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -2.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -4.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314   -4.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299   -5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -6.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5590   -5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991   -4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -5.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -6.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -6.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <EXTREG>  (AGFVF)
AGFVF

> <logP> (-1.1)
-1.1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LIIGA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 37 36  0  0  0  0  0  0  0  0999 V2000
    3.9561    2.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    1.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -0.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -2.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -2.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753   -2.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794   -3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3119   -3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0428   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -0.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    2.0093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8802    2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502    2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994    4.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7294    4.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (LIIGA)
LIIGA

> <logP> (-1.65)
-1.65 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
GLLGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.4199   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -5.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -5.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -5.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -4.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -2.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    2.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    4.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    4.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    6.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    6.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    4.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    6.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    7.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 36  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <EXTREG>  (GLLGF)
GLLGF

> <logP> (-0.18)
-0.18 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
ALLGF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 40 40  0  0  0  0  0  0  0  0999 V2000
    1.4199   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -5.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -5.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -5.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -4.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400   -2.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    2.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    4.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    4.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0520    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175    6.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    6.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    4.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    6.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    7.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <EXTREG>  (ALLGF)
ALLGF

> <logP> (-0.63)
-0.63 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IIIIG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 40 39  0  0  0  0  0  0  0  0999 V2000
    3.1796    2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -2.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -3.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -1.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248   -2.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -3.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -4.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -0.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -0.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3801    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2451    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1010    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153    0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5008    2.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6177    3.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    4.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <EXTREG>  (IIIIG)
IIIIG

> <logP> (-0.97)
-0.97 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IVVVI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 40  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    0.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    1.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2175   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9475   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9600   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9626    0.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9930   -0.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364   -0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9006    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9010    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1706    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9014   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716   -0.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8999   -1.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (IVVVI)
IVVVI

> <logP> (-0.89)
-0.89 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FGAGI
  -MTS-   04020713392D 0   0.00000     0.00000     0

 36 36  0  0  0  0  0  0  0  0999 V2000
    4.8482   -7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -6.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -5.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -4.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -5.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -5.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -5.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -2.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -0.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993    1.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    3.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917    5.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6228    6.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    7.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    5.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3559    6.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2194    5.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <EXTREG>  (FGAGI)
FGAGI

> <logP> (-1.87)
-1.87 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FAAAL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 38 38  0  0  0  0  0  0  0  0999 V2000
    4.8482   -6.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -5.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -5.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -5.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -3.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -5.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -5.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -5.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -4.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -2.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -0.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    0.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993    1.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    3.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3203    3.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1841    5.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    6.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0466    4.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <EXTREG>  (FAAAL)
FAAAL

> <logP> (-2.23)
-2.23 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WGGFV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.0138    6.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    4.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    5.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    4.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    6.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    2.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -0.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -3.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -5.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -6.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -5.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837   -3.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   -4.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -4.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8834   -3.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724   -3.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0665   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669   -6.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <EXTREG>  (WGGFV)
WGGFV

> <logP> (-0.44)
-0.44 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
WLFAA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 47 49  0  0  0  0  0  0  0  0999 V2000
   10.0187    5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    4.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    3.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215    4.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4074   -3.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  5 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <EXTREG>  (WLFAA)
WLFAA

> <logP> (-0.32)
-0.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
IAYWG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 47 49  0  0  0  0  0  0  0  0999 V2000
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    4.2248    6.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 25 26  2  0  0  0  0
 18 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 39 40  2  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <EXTREG>  (IAYWG)
IAYWG

> <logP> (-1.47)
-1.47 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
GLSVL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 37 36  0  0  0  0  0  0  0  0999 V2000
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    1.3902   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8502   -0.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7741    2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6316    0.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5040    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (GLSVL)
GLSVL

> <logP> (-1.64)
-1.64 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
SLAIV
  -MTS-   04020713392D 0   0.00000     0.00000     0

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.5172   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9535    3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8437    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7137    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5737    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4437    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162    2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -0.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8691   -1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   -3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7329   -2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7288   -3.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5969   -1.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <EXTREG>  (SLAIV)
SLAIV

> <logP> (-1.94)
-1.94 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YTGFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.1959   -7.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -6.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1211    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888    0.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9808    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7562    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6162    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7562    3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8862    3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1530    5.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    6.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0128    7.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    6.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    6.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 35  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <EXTREG>  (YTGFL)
YTGFL

> <logP> (-1.18)
-1.18 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
LVGTF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 41 41  0  0  0  0  0  0  0  0999 V2000
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    1.3806   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9423    3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    6.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    5.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4399    4.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099    4.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (LVGTF)
LVGTF

> <logP> (-1.18)
-1.18 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YGGFL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.1959   -7.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -5.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -4.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -4.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -5.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -5.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -3.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -0.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    1.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8480    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    1.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    3.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    3.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804    5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    6.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401    7.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589    6.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    5.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    6.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    4.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (YGGFL)
YGGFL

> <logP> (-0.8)
-0.8 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
YGGFM
  -MTS-   04020713392D 0   0.00000     0.00000     0

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.1959   -7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   -6.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -6.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -4.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -6.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -4.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -3.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469    1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082    1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8480    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7135    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    3.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    5.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058    6.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    6.5074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6656    7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    5.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0732    5.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (YGGFM)
YGGFM

> <logP> (-1.39)
-1.39 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Shaking flask 25 C pH 7 )
Shaking flask 25 C pH 7  

> <reference> ("Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035.")
"Akamatsu, M.; Katayama, T.; Kishimoto, D.; Kurokawa, Y.; Shibata, H.; Ueno, T.; Fujita, T. Quantitative analyses of the structure-hydrophobicity relationship for N-acetyl di- and tripeptide amides. J. Pharm.  Sci. 1994, 83, 1026-1035." 

> <Notes> (   )
                  

$$$$ 
FL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8482   -3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FL)
FL

> <logP> (-1.07)
-1.07 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 258")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 258" 

> <Notes> (   )
                  

$$$$ 
LF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (LF)
LF

> <logP> (-1.12)
-1.12 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 259")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 259" 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (-0.82)
-0.82 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 260")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 260" 

> <Notes> (   )
                  

$$$$ 
LL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.5202   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (LL)
LL

> <logP> (-1.47)
-1.47 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 261")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 261" 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810   -3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (-0.12)
-0.12 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 262")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 262" 

> <Notes> (   )
                  

$$$$ 
WF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WF)
WF

> <logP> (-0.40)
-0.40 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 263")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 263" 

> <Notes> (   )
                  

$$$$ 
WA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0138    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WA)
WA

> <logP> (-1.85)
-1.85 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 264")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 264" 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -2.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (-0.63)
-0.63 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 265")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 265" 

> <Notes> (   )
                  

$$$$ 
FP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.1760    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    1.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632   -2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (FP)
FP

> <logP> (-1.23)
-1.23 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 266")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 266" 

> <Notes> (   )
                  

$$$$ 
PF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.4845    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (PF)
PF

> <logP> (-2.24)
-2.24 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 267")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 267" 

> <Notes> (   )
                  

$$$$ 
FFF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.5194   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    5.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    5.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    3.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (FFF)
FFF

> <logP> (0.13)
0.13 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 268")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 268" 

> <Notes> (   )
                  

$$$$ 
GFY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.5803   -4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -4.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.1133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817    3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3750    4.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    3.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    4.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (GFY)
GFY

> <logP> (-1.21)
-1.21 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 269")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 269" 

> <Notes> (   )
                  

$$$$ 
FVG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.8482   -4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    2.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    4.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    3.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FVG)
FVG

> <logP> (-2.47)
-2.47 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 270")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 270" 

> <Notes> (   )
                  

$$$$ 
FVF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8482   -5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -4.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -2.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -2.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0539   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    0.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    3.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    4.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7119    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725    3.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <EXTREG>  (FVF)
FVF

> <logP> (-0.62)
-0.62 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 271")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 271" 

> <Notes> (   )
                  

$$$$ 
FVA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8482   -4.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    0.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    2.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    3.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732    3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716    4.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    3.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (FVA)
FVA

> <logP> (-2.01)
-2.01 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 272")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 272" 

> <Notes> (   )
                  

$$$$ 
LLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    1.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937    2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    3.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    3.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (LLL)
LLL

> <logP> (-0.92)
-0.92 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 273")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 273" 

> <Notes> (   )
                  

$$$$ 
WGG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    3.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -2.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796   -3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -4.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WGG)
WGG

> <logP> (-2.65)
-2.65 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 274")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 274" 

> <Notes> (   )
                  

$$$$ 
WFA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225   -2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1990   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7872   -3.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <EXTREG>  (WFA)
WFA

> <logP> (-0.90)
-0.90 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 275")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 275" 

> <Notes> (   )
                  

$$$$ 
WWL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.0138    4.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    3.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   -1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820   -2.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731   -2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5450   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -1.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   -4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -3.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <EXTREG>  (WWL)
WWL

> <logP> (0.60)
0.60 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 276")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 276" 

> <Notes> (   )
                  

$$$$ 
PLL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.2639    3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    3.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    4.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    1.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -1.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939   -2.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (PLL)
PLL

> <logP> (-1.62)
-1.62 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 277")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 277" 

> <Notes> (   )
                  

$$$$ 
LPL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.5966   -4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -4.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -2.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -0.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943    4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808    0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LPL)
LPL

> <logP> (-1.52)
-1.52 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 278")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 278" 

> <Notes> (   )
                  

$$$$ 
LLP
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.3326   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   -0.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    1.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    2.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    4.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LLP)
LLP

> <logP> (-1.47)
-1.47 

> <logD> (_ )
_ 

> <pH> (6)
6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 279")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 279" 

> <Notes> (   )
                  

$$$$ 
WF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WF)
WF

> <logP> (0.77)
0.77 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 281")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 281" 

> <Notes> (   )
                  

$$$$ 
WA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0138    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WA)
WA

> <logP> (-0.68)
-0.68 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 282")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 282" 

> <Notes> (   )
                  

$$$$ 
LF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (LF)
LF

> <logP> (0.14)
0.14 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 283")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 283" 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (0.37)
0.37 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 284")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 284" 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810   -3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (1.10)
1.10 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 285")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 285" 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -2.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (0.68)
0.68 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 286")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 286" 

> <Notes> (   )
                  

$$$$ 
WF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WF)
WF

> <logP> (0.17)
0.17 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 288")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 288" 

> <Notes> (   )
                  

$$$$ 
WA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0138    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WA)
WA

> <logP> (-1.22)
-1.22 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 289")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 289" 

> <Notes> (   )
                  

$$$$ 
LF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (LF)
LF

> <logP> (-0.44)
-0.44 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 290")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 290" 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (-0.17)
-0.17 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 291")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 291" 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810   -3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (0.50)
0.50 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 292")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 292" 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -2.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (0.08)
0.08 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 293")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 293" 

> <Notes> (   )
                  

$$$$ 
WF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -2.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WF)
WF

> <logP> (0.02)
0.02 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 295")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 295" 

> <Notes> (   )
                  

$$$$ 
WA
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.0138    2.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -0.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WA)
WA

> <logP> (-1.42)
-1.42 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 296")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 296" 

> <Notes> (   )
                  

$$$$ 
LF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5180   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179    0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (LF)
LF

> <logP> (-0.66)
-0.66 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 297")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 297" 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (-0.43)
-0.43 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 298")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 298" 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713392D 0   0.00000     0.00000     0

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.5391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7887   -2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810   -3.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7440   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -2.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (0.21)
0.21 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 299")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 299" 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.0138    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937    1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    2.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -0.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -1.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387   -2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533   -0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -2.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (-0.18)
-0.18 

> <logD> (_ )
_ 

> <pH> (1)
1 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 300")
"Akamatsu,M., Yoshida,Y., Nakamura,H., Asao,M., Iwamura,H. & Fujita,T.,Quant. Struct.-Act. Relat., (1989) 8, 300" 

> <Notes> (   )
                  

$$$$ 
FG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (FG)
FG

> <logP> (_)
_ 

> <logD> (-2.22 )
-2.22 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40.")
"Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40." 

> <Notes> (   )
                  

$$$$ 
FFG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.2521    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6217   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -2.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097    3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    4.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    2.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (FFG)
FFG

> <logP> (_)
_ 

> <logD> (-1.46 )
-1.46 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40.")
"Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40." 

> <Notes> (   )
                  

$$$$ 
FFFG
  -MTS-   04020713392D 0   0.00000     0.00000     0

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.9836   -4.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -3.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -4.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -4.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -3.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8879    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    4.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    1.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <EXTREG>  (FFFG)
FFFG

> <logP> (_)
_ 

> <logD> (-0.66 )
-0.66 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40.")
"Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (1.18)
1.18 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40.")
"Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40." 

> <Notes> (   )
                  

$$$$ 
FFF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.5194   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    5.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    5.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    3.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (FFF)
FFF

> <logP> (2.3)
2.3 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40.")
"Burton PS, Conradi RA, Ho NF, Hilgers AR, Borchardt RT. How structural features influence the biomembrane permeability of peptides.J Pharm Sci. 1996 Dec;85(12):1336-40." 

> <Notes> (   )
                  

$$$$ 
YY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    3.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    3.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (YY)
YY

> <logP> (-0.16)
-0.16 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton, P.S., Conradi, R.A., Hilgers, A.R. Transcellular mechanism of peptide and protein absorption: passive aspects. Adv. Drug Del. Rev. 7:365386, 1991. ")
"Burton, P.S., Conradi, R.A., Hilgers, A.R. Transcellular mechanism of peptide and protein absorption: passive aspects. Adv. Drug Del. Rev. 7:365386, 1991. " 

> <Notes> (   )
                  

$$$$ 
YY
  -MTS-   04020713392D 0   0.00000     0.00000     0

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.5194    0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -3.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    3.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5089    4.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <EXTREG>  (YY)
YY

> <logP> (1.19)
1.19 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Burton, P.S., Conradi, R.A., Hilgers, A.R. Transcellular mechanism of peptide and protein absorption: passive aspects. Adv. Drug Del. Rev. 7:365386, 1991. ")
"Burton, P.S., Conradi, R.A., Hilgers, A.R. Transcellular mechanism of peptide and protein absorption: passive aspects. Adv. Drug Del. Rev. 7:365386, 1991. " 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713392D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
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    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1418    3.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (1.19)
1.19 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Conradi, R.A., Hilgers, A.R., Ho, N.F.H., Burton, P.S. The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability. Pharm. Res. 9:435439, 1992.")
"Conradi, R.A., Hilgers, A.R., Ho, N.F.H., Burton, P.S. The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability. Pharm. Res. 9:435439, 1992." 

> <Notes> (   )
                  

$$$$ 
FFF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.5194   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -2.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8720    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    4.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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 29 34  1  0  0  0  0
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 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (FFF)
FFF

> <logP> (2.3)
2.3 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Conradi, R.A., Hilgers, A.R., Ho, N.F.H., Burton, P.S. The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability. Pharm. Res. 9:435439, 1992.")
"Conradi, R.A., Hilgers, A.R., Ho, N.F.H., Burton, P.S. The influence of peptide structure on transport across Caco-2 cells. II. Peptide bond modification which results in improved permeability. Pharm. Res. 9:435439, 1992." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 26 27  0  0  0  0  0  0  0  0999 V2000
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    1.3882   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8475   -3.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 24 25  2  0  0  0  0
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M  END
>  <EXTREG>  (FF)
FF

> <logP> (1.19)
1.19 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
FFF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <EXTREG>  (FFF)
FFF

> <logP> (2.3)
2.3 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
FFF
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>  <EXTREG>  (FFF)
FFF

> <logP> (2.59)
2.59 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
GF
  -MTS-   04020713402D 0   0.00000     0.00000     0

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>  <EXTREG>  (GF)
GF

> <logP> (-0.3)
-0.3 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
AF
  -MTS-   04020713402D 0   0.00000     0.00000     0

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M  END
>  <EXTREG>  (AF)
AF

> <logP> (-0.06)
-0.06 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
VF
  -MTS-   04020713402D 0   0.00000     0.00000     0

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    5.8811   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <EXTREG>  (VF)
VF

> <logP> (0.66)
0.66 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
LF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5180   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -2.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558   -1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1453    0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055    1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    2.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <EXTREG>  (LF)
LF

> <logP> (1.24)
1.24 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.5194   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7141   -3.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -0.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    2.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    2.9011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (1.44)
1.44 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. ")
"Goodwin JT, Mao B, Vidmar TJ, Conradi RA, Burton PS. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res. 1999 53(4):355-69. " 

> <Notes> (   )
                  

$$$$ 
FFGGGG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.0723   -5.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -4.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -3.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -5.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -5.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986   -4.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306   -2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918   -2.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672   -0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6563   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    0.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921    3.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    3.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    3.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    6.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    4.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    5.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <EXTREG>  (FFGGGG)
FFGGGG

> <logP> (-2.41)
-2.41 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Donnelly A, Kellaway I W, Farr S J, Taylor G, Tudball N and Gibson M  The influence of lipophilicity upon the nasal absorption of a series of hexapeptides Int. J. Pharm. Vol. 135(1):191-197")
"Donnelly A, Kellaway I W, Farr S J, Taylor G, Tudball N and Gibson M  The influence of lipophilicity upon the nasal absorption of a series of hexapeptides Int. J. Pharm. Vol. 135(1):191-197" 

> <Notes> (   )
                  

$$$$ 
FFFGGG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 46 48  0  0  0  0  0  0  0  0999 V2000
    5.8876   -4.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861   -3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511   -2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6182   -3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867   -2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482   -3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512   -4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212   -4.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -3.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -1.9247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895    0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    0.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    4.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    1.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158    1.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457    1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    2.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9528    4.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176    4.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <EXTREG>  (FFFGGG)
FFFGGG

> <logP> (-0.88)
-0.88 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Donnelly A, Kellaway I W, Farr S J, Taylor G, Tudball N and Gibson M  The influence of lipophilicity upon the nasal absorption of a series of hexapeptides Int. J. Pharm. Vol. 135(1):191-197")
"Donnelly A, Kellaway I W, Farr S J, Taylor G, Tudball N and Gibson M  The influence of lipophilicity upon the nasal absorption of a series of hexapeptides Int. J. Pharm. Vol. 135(1):191-197" 

> <Notes> (   )
                  

$$$$ 
WMDF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.6349   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -5.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -5.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -6.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -7.0706    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -6.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -5.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -5.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -4.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -3.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003   -3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -3.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -4.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914   -4.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864   -5.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687   -6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660   -5.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645   -4.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985   -1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -1.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9769   -0.6032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634   -1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    0.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6408    2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    3.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    4.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    3.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    3.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3182    3.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    4.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5709    2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3848    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237    5.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264    6.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <EXTREG>  (WMDF)
WMDF

> <logP> (_)
_ 

> <logD> (1.6 )
1.6 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990.")
"Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990." 

> <Notes> (   )
                  

$$$$ 
WMRF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.7547   -4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -4.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -5.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -5.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -7.0457    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -6.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229   -4.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430   -3.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200   -2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931   -3.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1112   -4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0885   -5.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2858   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843   -4.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -1.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8503    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401    0.9666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    1.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514    3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408    3.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4380    4.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403    5.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    6.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    2.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    3.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    1.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    4.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    4.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    5.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 54  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 47 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <EXTREG>  (WMRF)
WMRF

> <logP> (_)
_ 

> <logD> (1.9 )
1.9 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990.")
"Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990." 

> <Notes> (   )
                  

$$$$ 
WDMF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.6349   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -4.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -5.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -6.7169    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -5.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -3.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -4.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -2.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003   -3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914   -4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864   -5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687   -5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660   -5.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645   -4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -0.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193    1.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    2.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    4.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    2.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    5.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    6.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    5.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <EXTREG>  (WDMF)
WDMF

> <logP> (_)
_ 

> <logD> (1.7 )
1.7 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990.")
"Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990." 

> <Notes> (   )
                  

$$$$ 
WDnF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.6349   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -4.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -5.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -6.7169    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -5.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -3.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -4.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232   -2.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003   -3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0734   -2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914   -4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864   -5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687   -5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660   -5.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645   -4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -0.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9193    1.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454    2.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804    4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2791    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506    2.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    4.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    5.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    6.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    5.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    0.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <EXTREG>  (WDnF)
WDnF

> <logP> (_)
_ 

> <logD> (1.3 )
1.3 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990.")
"Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990." 

> <Notes> (   )
                  

$$$$ 
SQDG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.1159    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.7543    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052   -2.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -0.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9002    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    2.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    2.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -0.2488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6415   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5122   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121   -3.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780   -1.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6843   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501   -0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6842    0.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4232    2.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6879    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <EXTREG>  (SQDG)
SQDG

> <logP> (_)
_ 

> <logD> (-2.4 )
-2.4 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990.")
"Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990." 

> <Notes> (   )
                  

$$$$ 
SQRG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 43  0  0  0  0  0  0  0  0999 V2000
    3.1159    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -1.0077    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810   -0.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052   -2.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    0.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -1.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9047    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9002    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    2.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150   -2.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438   -0.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9878   -1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8573   -0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8572    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7267    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7267    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5962    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5972    3.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9888   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205   -2.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8505   -2.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7188   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4487   -1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5815   -3.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (SQRG)
SQRG

> <logP> (_)
_ 

> <logD> (-2.4 )
-2.4 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990.")
"Hunter, E.B., Powers, S.P., Kost, L.J., Pinon, D.I., Miller, L.J., LaRusso, N.F. Physicochemical determinants in hepatic extraction of small peptides. Hepatology 12:7682, 1990." 

> <Notes> (   )
                  

$$$$ 
AGA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9102   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <EXTREG>  (AGA)
AGA

> <logP> (-0.6)
-0.6 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AAA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.5202   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    0.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9102   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <EXTREG>  (AAA)
AAA

> <logP> (-0.51)
-0.51 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AFA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    6.5803   -5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -4.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -5.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -3.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831   -0.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    3.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    3.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7346    4.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <EXTREG>  (AFA)
AFA

> <logP> (1.01)
1.01 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AWA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.6887   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919   -3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858   -3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -2.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    1.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    2.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    1.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    3.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    4.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <EXTREG>  (AWA)
AWA

> <logP> (1.25)
1.25 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
APA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.5967   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -4.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -1.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    2.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3834    2.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <EXTREG>  (APA)
APA

> <logP> (-0.39)
-0.39 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AHA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 28 28  0  0  0  0  0  0  0  0999 V2000
   10.4645   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    2.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -2.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -3.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <EXTREG>  (AHA)
AHA

> <logP> (_)
_ 

> <logD> (-0.48 )
-0.48 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AHA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 28 28  0  0  0  0  0  0  0  0999 V2000
   10.4645   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    2.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -2.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -3.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <EXTREG>  (AHA)
AHA

> <logP> (_)
_ 

> <logD> (-0.46 )
-0.46 

> <pH> (9)
9 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AHA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 28 28  0  0  0  0  0  0  0  0999 V2000
   10.4645   -1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   -1.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    2.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -2.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -1.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -3.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <EXTREG>  (AHA)
AHA

> <logP> (_)
_ 

> <logD> (-2.03 )
-2.03 

> <pH> (3)
3 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
ADA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -4.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    1.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    1.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <EXTREG>  (ADA)
ADA

> <logP> (_)
_ 

> <logD> (-0.74 )
-0.74 

> <pH> (2)
2 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
ADA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.5202   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -2.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -1.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -4.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    1.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    1.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936    3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <EXTREG>  (ADA)
ADA

> <logP> (_)
_ 

> <logD> (-3.4 )
-3.4 

> <pH> (10)
10 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AEA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5202    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    1.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9102    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <EXTREG>  (AEA)
AEA

> <logP> (_)
_ 

> <logD> (-0.67 )
-0.67 

> <pH> (2)
2 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
AEA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5202    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502    1.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9102    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2554    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <EXTREG>  (AEA)
AEA

> <logP> (_)
_ 

> <logD> (-3.15 )
-3.15 

> <pH> (10)
10 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992.")
"Kim, A., Szoka, F.C. Amino acid side-chain contributions to free energy of transfer from water to octanol. Pharm. Res. 9:504514, 1992." 

> <Notes> (   )
                  

$$$$ 
RKPWLL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 60 62  0  0  0  0  0  0  0  0999 V2000
    8.2025   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   -4.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2199   -6.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -7.9612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899   -8.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9595   -9.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -9.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   -4.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -4.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4753   -3.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107   -2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -2.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -3.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6039   -1.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -1.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832   -1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    1.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    3.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    3.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    3.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623    3.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    3.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747    5.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    4.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    7.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    8.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    7.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    5.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    7.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <EXTREG>  (RKPWLL)
RKPWLL

> <logP> (-0.05)
-0.05 

> <logD> (-1.68 )
-1.68 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Tokumura, T., Tanaka, T., Sasaki, A., Tsuchiya, Y., Abe, K., Machida, R. Stability of a novel hexapeptide, (Me)Arg-Lys-Pro-Trp-tert-Leu-Leu-OEt, with neurotensin activity, in aqueous solution and in the solid state. Chem. Pharm. Bull. 38:30943098, 1990.")
"Tokumura, T., Tanaka, T., Sasaki, A., Tsuchiya, Y., Abe, K., Machida, R. Stability of a novel hexapeptide, (Me)Arg-Lys-Pro-Trp-tert-Leu-Leu-OEt, with neurotensin activity, in aqueous solution and in the solid state. Chem. Pharm. Bull. 38:30943098, 1990." 

> <Notes> (   )
                  

$$$$ 
LXFP
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.0537    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    5.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    5.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711    6.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4566    5.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484    4.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316    2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109    1.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3203    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4874   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3135    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799    1.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -0.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401    1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -2.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -1.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -3.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199   -5.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -6.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -5.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -3.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -1.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -2.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 33  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (LXFP)
LXFP

> <logP> (_)
_ 

> <logD> (-0.52 )
-0.52 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wang Y, Lin H, Tullman R, Jewell CF Jr, Weetall ML, Tse FL. Absorption and disposition of a tripeptoid and a tetrapeptide in the rat. Biopharm Drug Dispos. 1999 20(2):69-75.")
"Wang Y, Lin H, Tullman R, Jewell CF Jr, Weetall ML, Tse FL. Absorption and disposition of a tripeptoid and a tetrapeptide in the rat. Biopharm Drug Dispos. 1999 20(2):69-75." 

> <Notes> (   )
                  

$$$$ 
WLALL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 47 48  0  0  0  0  0  0  0  0999 V2000
    5.7103    6.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934    5.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    4.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    3.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    3.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334    1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    4.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    2.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -4.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -4.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -5.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   -2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <EXTREG>  (WLALL)
WLALL

> <logP> (3.32)
3.32 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996.")
"Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996." 

> <Notes> (   )
                  

$$$$ 
WLDLL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 50 51  0  0  0  0  0  0  0  0999 V2000
   11.3783    5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659    4.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391    3.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6141    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1282    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0992    2.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2010    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0013    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8864    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2764    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8496    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    1.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9431    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7380   -2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3178   -3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500   -1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -2.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -3.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -4.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -1.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -2.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <EXTREG>  (WLDLL)
WLDLL

> <logP> (3.07)
3.07 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996.")
"Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996." 

> <Notes> (   )
                  

$$$$ 
WLELL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 52  0  0  0  0  0  0  0  0999 V2000
    6.8349    6.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    5.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0707    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847    3.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5557    3.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4579    1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3430    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4213    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    4.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    2.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    0.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -2.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -2.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820   -4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -4.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -4.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -5.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929   -2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <EXTREG>  (WLELL)
WLELL

> <logP> (3.24)
3.24 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996.")
"Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996." 

> <Notes> (   )
                  

$$$$ 
WLGLL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.7103    6.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934    5.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    5.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    4.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    3.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    3.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334    1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    4.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    2.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -1.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -4.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -4.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143   -6.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -5.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   -2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <EXTREG>  (WLGLL)
WLGLL

> <logP> (3.26)
3.26 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996.")
"Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996." 

> <Notes> (   )
                  

$$$$ 
WLSLL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 48 49  0  0  0  0  0  0  0  0999 V2000
   11.3783    5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659    4.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391    3.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6141    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1282    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0992    2.6261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2010    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0013    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8864    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9647   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2764    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8496    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    1.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1556    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9431    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481    0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -1.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574   -1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6574   -2.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -3.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241   -4.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -1.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -2.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <EXTREG>  (WLSLL)
WLSLL

> <logP> (3.1)
3.1 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996.")
"Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996." 

> <Notes> (   )
                  

$$$$ 
WLTLL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 49 50  0  0  0  0  0  0  0  0999 V2000
    5.7103    6.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    5.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    4.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    3.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3334    2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    3.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    4.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    2.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -2.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753   -4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -5.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -3.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747   -2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -4.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -4.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -4.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -5.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321   -6.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -5.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <EXTREG>  (WLTLL)
WLTLL

> <logP> (3.27)
3.27 

> <logD> (_ )
_ 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996.")
"Wimley, W.C., Creamer, T.P., White, S.H. Solvation energies of amino acid side chains and backbone in a family of host-guest pentapeptides. Biochemistry 35:51095124, 1996." 

> <Notes> (   )
                  

$$$$ 
AF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.8749    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (AF)
AF

> <logP> (_)
_ 

> <logD> (-2.21 )
-2.21 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
AL 
  -MTS-   04020713402D 0   0.00000     0.00000     0

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -1.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <EXTREG>  (AL )
AL 

> <logP> (_)
_ 

> <logD> (-2.46 )
-2.46 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
AW 
  -MTS-   04020713402D 0   0.00000     0.00000     0

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.6826   -2.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    2.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (AW )
AW 

> <logP> (_)
_ 

> <logD> (-2.21 )
-2.21 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
FG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (FG)
FG

> <logP> (_)
_ 

> <logD> (-2.31 )
-2.31 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
FS
  -MTS-   04020713402D 0   0.00000     0.00000     0

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <EXTREG>  (FS)
FS

> <logP> (_)
_ 

> <logD> (-2.59 )
-2.59 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
GF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.8749    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (GF)
GF

> <logP> (_)
_ 

> <logD> (-2.3 )
-2.3 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
GG 
  -MTS-   04020713402D 0   0.00000     0.00000     0

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <EXTREG>  (GG )
GG 

> <logP> (_)
_ 

> <logD> (-2.92 )
-2.92 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
GV
  -MTS-   04020713402D 0   0.00000     0.00000     0

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.3005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -1.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <EXTREG>  (GV)
GV

> <logP> (_)
_ 

> <logD> (-2.98 )
-2.98 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
GW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.6826   -2.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    2.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (GW)
GW

> <logP> (_)
_ 

> <logD> (-2.17 )
-2.17 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
LH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7402   -2.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898    2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -1.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (LH)
LH

> <logP> (_)
_ 

> <logD> (-2.74 )
-2.74 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
SF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.9752   -1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809    0.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7174    1.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <EXTREG>  (SF)
SF

> <logP> (_)
_ 

> <logD> (-2.54 )
-2.54 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
VG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2477   -1.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <EXTREG>  (VG)
VG

> <logP> (_)
_ 

> <logD> (-2.74 )
-2.74 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
WG 
  -MTS-   04020713402D 0   0.00000     0.00000     0

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -2.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -3.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -1.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (WG )
WG 

> <logP> (_)
_ 

> <logD> (-1.98 )
-1.98 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
WS
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -3.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (WS)
WS

> <logP> (_)
_ 

> <logD> (-2.2 )
-2.2 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
AFA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.7260   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    3.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (AFA)
AFA

> <logP> (_)
_ 

> <logD> (-2.11 )
-2.11 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
ALA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    1.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (ALA)
ALA

> <logP> (_)
_ 

> <logD> (-2.88 )
-2.88 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
GFG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.7260   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    3.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (GFG)
GFG

> <logP> (_)
_ 

> <logD> (-2.74 )
-2.74 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
GWG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.6826   -2.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    2.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    1.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    3.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (GWG)
GWG

> <logP> (_)
_ 

> <logD> (-2.71 )
-2.71 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
LFL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.9807   -2.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   -2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -4.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -0.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895    2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    3.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    4.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (LFL)
LFL

> <logP> (_)
_ 

> <logD> (-0.4 )
-0.4 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
LHL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.1161   -2.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5266   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5249   -1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    1.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    3.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -1.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (LHL)
LHL

> <logP> (_)
_ 

> <logD> (-1.59 )
-1.59 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
LVL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.1227    0.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3514   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555   -1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (LVL)
LVL

> <logP> (_)
_ 

> <logD> (-1.17 )
-1.17 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
PPP
  -MTS-   04020713402D 0   0.00000     0.00000     0

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.8590   -1.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737    0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1178   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801   -1.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   -0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (PPP)
PPP

> <logP> (_)
_ 

> <logD> (-3.13 )
-3.13 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
VYV
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.3228   -3.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506   -3.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169   -2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563   -1.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   -1.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3654    1.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    3.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    1.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    2.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (VYV)
VYV

> <logP> (_)
_ 

> <logD> (-2.22 )
-2.22 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
YYY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 37 39  0  0  0  0  0  0  0  0999 V2000
    3.1126   -1.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -4.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -4.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -4.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -4.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6162   -4.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197   -5.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -4.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -3.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    1.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    5.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084    4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    3.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 34  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (YYY)
YYY

> <logP> (_)
_ 

> <logD> (-2.13 )
-2.13 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485.")
"Vallat, P.; Gaillard, P.; Carrupt, P.A.; Structure Lipophilicity and polarity relationships of amino acids and peptides. Helvetica Chimica Acta. 1995, 78, 471-485." 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.5733   -9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -7.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003   -6.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136   -5.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405   -3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    2.7979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    3.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310    4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    6.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    6.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    4.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614    6.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6126    5.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0155    6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    7.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7069    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    9.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    8.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020    5.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126    7.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (_)
_ 

> <logD> (-0.68 )
-0.68 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Veuillez, F.; Deshusses, J.; Buri, P. Synthesis and characterization of an acylated di-peptide (Myr-Trp-Leu) with modified transmucosal transport properties. Eur J Pharm Biopharm. 1999, 48, 21-26.")
"Veuillez, F.; Deshusses, J.; Buri, P. Synthesis and characterization of an acylated di-peptide (Myr-Trp-Leu) with modified transmucosal transport properties. Eur J Pharm Biopharm. 1999, 48, 21-26." 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (_)
_ 

> <logD> (1.04 )
1.04 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Veuillez, F.; Deshusses, J.; Buri, P. Synthesis and characterization of an acylated di-peptide (Myr-Trp-Leu) with modified transmucosal transport properties. Eur J Pharm Biopharm. 1999, 48, 21-26.")
"Veuillez, F.; Deshusses, J.; Buri, P. Synthesis and characterization of an acylated di-peptide (Myr-Trp-Leu) with modified transmucosal transport properties. Eur J Pharm Biopharm. 1999, 48, 21-26." 

> <Notes> (   )
                  

$$$$ 
HWAWFK
  -MTS-   04020713402D 0   0.00000     0.00000     0

 65 70  0  0  0  0  0  0  0  0999 V2000
    0.4135   -0.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957   -2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -3.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -3.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    0.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    4.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    5.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    2.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    0.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773    0.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5679   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4726   -3.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677   -4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -5.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   -4.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469   -3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1681   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5218   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705    0.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2755   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8621   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2568   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6738    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6757    0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0494    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    2.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8651    3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2688    4.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2667    4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    5.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684    5.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6768    4.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 42  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 53  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
M  END
>  <EXTREG>  (HWAWFK)
HWAWFK

> <logP> (_)
_ 

> <logD> (-0.45 )
-0.45 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Roumi, M.; Kwong, E.; Deghenghi, R.; Locatelli, V.; Marleau, S.; Du Souich, P.; Beliveau, R.; Ong, H. Permeability of the peptidic GH secretagogues hexarelin and EP 51389, across rat jejunum. Peptides. 2001 22, 1129-1138.")
"Roumi, M.; Kwong, E.; Deghenghi, R.; Locatelli, V.; Marleau, S.; Du Souich, P.; Beliveau, R.; Ong, H. Permeability of the peptidic GH secretagogues hexarelin and EP 51389, across rat jejunum. Peptides. 2001 22, 1129-1138." 

> <Notes> (   )
                  

$$$$ 
XWW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.3389   -4.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7467   -3.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -2.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.9528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -0.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525    3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    3.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    4.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    4.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601    3.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    1.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <EXTREG>  (XWW)
XWW

> <logP> (_)
_ 

> <logD> (1.73 )
1.73 

> <pH> (7)
7 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Roumi, M.; Kwong, E.; Deghenghi, R.; Locatelli, V.; Marleau, S.; Du Souich, P.; Beliveau, R.; Ong, H. Permeability of the peptidic GH secretagogues hexarelin and EP 51389, across rat jejunum. Peptides. 2001 22, 1129-1138.")
"Roumi, M.; Kwong, E.; Deghenghi, R.; Locatelli, V.; Marleau, S.; Du Souich, P.; Beliveau, R.; Ong, H. Permeability of the peptidic GH secretagogues hexarelin and EP 51389, across rat jejunum. Peptides. 2001 22, 1129-1138." 

> <Notes> (   )
                  

$$$$ 
xHP
  -MTS-   04020713402D 0   0.00000     0.00000     0

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.4991   -2.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020   -3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   -3.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -2.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    2.0048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    3.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414   -0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (xHP)
xHP

> <logP> (_)
_ 

> <logD> (-2.46 )
-2.46 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Bundgaard, H.; Moss, J. Prodrugs of peptides. 6. Bioreversible derivatives of thyrotropin-releasing hormone (TRH) with increased lipophilicity and resistance to cleavage by the TRH-specific serum enzyme. Pharm Res. 1990, 7, 885-892.")
"Bundgaard, H.; Moss, J. Prodrugs of peptides. 6. Bioreversible derivatives of thyrotropin-releasing hormone (TRH) with increased lipophilicity and resistance to cleavage by the TRH-specific serum enzyme. Pharm Res. 1990, 7, 885-892." 

> <Notes> (   )
                  

$$$$ 
WAGGDASGE
  -MTS-   04020713402D 0   0.00000     0.00000     0

 60 61  0  0  0  0  0  0  0  0999 V2000
    2.1686   -7.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -8.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865  -10.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580  -10.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -9.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -9.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -5.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -6.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -5.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -4.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2758   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6813   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4719    0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909    3.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    5.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    5.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    7.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    7.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    8.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419    9.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    9.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   10.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   10.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   10.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    9.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   10.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   11.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364   10.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 52 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
>  <EXTREG>  (WAGGDASGE)
WAGGDASGE

> <logP> (_)
_ 

> <logD> (-2.03 )
-2.03 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. ")
"Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. " 

> <Notes> (   )
                  

$$$$ 
WAAGDASGE
  -MTS-   04020713402D 0   0.00000     0.00000     0

 61 62  0  0  0  0  0  0  0  0999 V2000
    2.1686   -7.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -8.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865  -10.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580  -10.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -9.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -9.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -5.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -6.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -5.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -4.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521   -4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2758   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6813   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4719    0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909    3.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    5.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    5.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    7.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    7.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    8.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419    9.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    9.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   10.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   10.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   10.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    9.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   10.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   11.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364   10.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
>  <EXTREG>  (WAAGDASGE)
WAAGDASGE

> <logP> (_)
_ 

> <logD> (-1.77 )
-1.77 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. ")
"Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. " 

> <Notes> (   )
                  

$$$$ 
WAGADASGE
  -MTS-   04020713402D 0   0.00000     0.00000     0

 61 62  0  0  0  0  0  0  0  0999 V2000
    2.1686   -7.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -8.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865  -10.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580  -10.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -9.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -9.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -5.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -6.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -5.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -4.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2758   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6813   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4719    0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909    3.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    5.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    5.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    7.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    7.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    8.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419    9.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    9.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   10.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   10.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   10.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    9.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   10.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   11.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364   10.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
>  <EXTREG>  (WAGADASGE)
WAGADASGE

> <logP> (_)
_ 

> <logD> (-1.99 )
-1.99 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. ")
"Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. " 

> <Notes> (   )
                  

$$$$ 
WAGADASGE
  -MTS-   04020713402D 0   0.00000     0.00000     0

 61 62  0  0  0  0  0  0  0  0999 V2000
    2.1686   -7.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -8.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865  -10.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580  -10.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480   -9.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -9.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -5.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -6.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -5.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -5.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -4.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773   -3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1752   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5776   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2758   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6813   -1.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0625   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4719    0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861    2.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909    3.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5040    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    5.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    5.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182    6.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    7.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    7.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324    8.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5419    9.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527    9.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   10.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   10.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   10.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    9.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9473   10.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   11.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364   10.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END
>  <EXTREG>  (WAGADASGE)
WAGADASGE

> <logP> (_)
_ 

> <logD> (-1.47 )
-1.47 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. ")
"Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. " 

> <Notes> (   )
                  

$$$$ 
AGGDASGE
  -MTS-   04020713402D 0   0.00000     0.00000     0

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.5190   -3.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899   -2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -1.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    2.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    2.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458    5.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    5.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    5.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    5.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    3.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546    5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821    4.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    2.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2374    2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043    2.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3724    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2371    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -0.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -2.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -5.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -5.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -5.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -2.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <EXTREG>  (AGGDASGE)
AGGDASGE

> <logP> (_)
_ 

> <logD> (-2.2 )
-2.2 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. ")
"Banks WA, Kastin AJ, Coy DH, Angulo E. Entry of DSIP peptides into dog CSF: role of physicochemical and pharmacokinetic parameters. Brain Res Bull. 1986 Aug;17(2):155-8. " 

> <Notes> (   )
                  

$$$$ 
YGGFM
  -MTS-   04020713402D 0   0.00000     0.00000     0

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.3313   -6.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -6.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -3.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    2.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    5.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <EXTREG>  (YGGFM)
YGGFM

> <logP> (_)
_ 

> <logD> (-1.15 )
-1.15 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Lang VB, Langguth P, Ottiger C, Wunderli-Allenspach H, Rognan D, Rothen-Rutishauser B, Perriard JC, Lang S, Biber J, Merkle HP. Structure-permeation relations of met-enkephalin peptide analogues on absorption and secretion mechanisms in Caco-2 monolayers. J Pharm Sci. 1997 86:846-853. ")
"Lang VB, Langguth P, Ottiger C, Wunderli-Allenspach H, Rognan D, Rothen-Rutishauser B, Perriard JC, Lang S, Biber J, Merkle HP. Structure-permeation relations of met-enkephalin peptide analogues on absorption and secretion mechanisms in Caco-2 monolayers. J Pharm Sci. 1997 86:846-853. " 

> <Notes> (   )
                  

$$$$ 
YAGFM
  -MTS-   04020713402D 0   0.00000     0.00000     0

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.3313   -6.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -6.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -3.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    2.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    5.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (YAGFM)
YAGFM

> <logP> (_)
_ 

> <logD> (-0.59 )
-0.59 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Lang VB, Langguth P, Ottiger C, Wunderli-Allenspach H, Rognan D, Rothen-Rutishauser B, Perriard JC, Lang S, Biber J, Merkle HP. Structure-permeation relations of met-enkephalin peptide analogues on absorption and secretion mechanisms in Caco-2 monolayers. J Pharm Sci. 1997 86:846-853. ")
"Lang VB, Langguth P, Ottiger C, Wunderli-Allenspach H, Rognan D, Rothen-Rutishauser B, Perriard JC, Lang S, Biber J, Merkle HP. Structure-permeation relations of met-enkephalin peptide analogues on absorption and secretion mechanisms in Caco-2 monolayers. J Pharm Sci. 1997 86:846-853. " 

> <Notes> (   )
                  

$$$$ 
YAGFM
  -MTS-   04020713402D 0   0.00000     0.00000     0

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.3313   -6.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -6.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -3.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    2.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    5.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (YAGFM)
YAGFM

> <logP> (_)
_ 

> <logD> (0.34 )
0.34 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Lang VB, Langguth P, Ottiger C, Wunderli-Allenspach H, Rognan D, Rothen-Rutishauser B, Perriard JC, Lang S, Biber J, Merkle HP. Structure-permeation relations of met-enkephalin peptide analogues on absorption and secretion mechanisms in Caco-2 monolayers. J Pharm Sci. 1997 86:846-853. ")
"Lang VB, Langguth P, Ottiger C, Wunderli-Allenspach H, Rognan D, Rothen-Rutishauser B, Perriard JC, Lang S, Biber J, Merkle HP. Structure-permeation relations of met-enkephalin peptide analogues on absorption and secretion mechanisms in Caco-2 monolayers. J Pharm Sci. 1997 86:846-853. " 

> <Notes> (   )
                  

$$$$ 
YPWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.3515    3.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    4.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    6.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    4.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    1.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    0.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428   -0.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -3.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -3.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -3.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   -1.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987   -3.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3435   -4.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1467   -5.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4506   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0772   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5270   -2.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2749   -0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <EXTREG>  (YPWF)
YPWF

> <logP> (_)
_ 

> <logD> (1.1 )
1.1 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YAWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 44 47  0  0  0  0  0  0  0  0999 V2000
    9.8280    4.6379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3981    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9774    3.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5787    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    2.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    3.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    1.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -1.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723   -3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8695   -4.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -5.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -3.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 41  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <EXTREG>  (YAWF)
YAWF

> <logP> (_)
_ 

> <logD> (2.08 )
2.08 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YAWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 46  0  0  0  0  0  0  0  0999 V2000
    9.8280    4.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9993    2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943    2.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3981    3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9774    3.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5787    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    2.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    3.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    1.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -0.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -1.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982   -1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864   -2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723   -3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8695   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -3.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -3.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -3.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (YAWF)
YAWF

> <logP> (_)
_ 

> <logD> (1.29 )
1.29 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YAWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 47 50  0  0  0  0  0  0  0  0999 V2000
    8.5292    4.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    4.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    5.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1093    3.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071    2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5972    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1816    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7759    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778    1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    3.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    1.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    0.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -1.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904   -3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -5.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737   -5.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -6.0829    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2766   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -3.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -3.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -4.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 44  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <EXTREG>  (YAWF)
YAWF

> <logP> (_)
_ 

> <logD> (1.13 )
1.13 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YAWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 46 49  0  0  0  0  0  0  0  0999 V2000
    8.5292    4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    4.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369    5.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1093    3.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1983    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6071    2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5972    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1816    2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764    2.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7759    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7778    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    3.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0154    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277    2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111    0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131    0.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -2.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979   -2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -4.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8737   -5.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2766   -4.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -4.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 43  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <EXTREG>  (YAWF)
YAWF

> <logP> (_)
_ 

> <logD> (0.34 )
0.34 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YPWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 49 53  0  0  0  0  0  0  0  0999 V2000
    3.8193    5.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    4.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    4.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -0.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    2.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    0.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -0.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -3.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -3.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478   -1.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6641   -6.0319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -5.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926   -2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0405   -0.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 34  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 46  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 38 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <EXTREG>  (YPWF)
YPWF

> <logP> (_)
_ 

> <logD> (0.59 )
0.59 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YPWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8193    5.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    4.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    4.7734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    4.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    3.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -0.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    2.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    0.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -0.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -3.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -3.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -3.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1953   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478   -1.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129   -4.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -4.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -5.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -5.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428   -1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2926   -2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0405   -0.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 34  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 45  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <EXTREG>  (YPWF)
YPWF

> <logP> (_)
_ 

> <logD> (-0.18 )
-0.18 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YPGWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.3450   -5.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -6.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -4.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -4.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -5.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -4.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425   -4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318   -5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -5.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -6.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341   -6.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -3.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -2.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -2.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    3.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    2.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    4.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    4.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    3.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8327    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275    3.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6774    5.2289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    5.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    5.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    5.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    5.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    6.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 38  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 50  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <EXTREG>  (YPGWF)
YPGWF

> <logP> (_)
_ 

> <logD> (1.05 )
1.05 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YPGWF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 52 56  0  0  0  0  0  0  0  0999 V2000
    2.3450   -5.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429   -5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -6.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -4.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -4.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504   -5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -5.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -4.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425   -4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318   -5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260   -5.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -6.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341   -6.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -3.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -2.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6487   -2.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    3.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    2.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    4.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    4.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    3.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8327    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275    3.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861    5.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    5.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    5.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    5.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4354    6.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 38  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 49  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <EXTREG>  (YPGWF)
YPGWF

> <logP> (_)
_ 

> <logD> (0.06 )
0.06 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;")
"Liu H, Liu X, Yao J, Wang C, Yu Y, Wang R. Utilization of combined chemical modifications to enhance the blood-brain barrier permeability and pharmacological activity of endomorphin-1. J Pharmacol Exp Ther. 2006 Jun 27;" 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.4884   -5.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -3.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5224   -4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141   -5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081   -5.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -0.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7400    1.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    1.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    2.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    4.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    5.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    4.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 47  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.67)
2.67 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.4884   -5.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   -3.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5224   -4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141   -5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081   -5.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568   -0.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1494    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7400    1.4427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    1.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    2.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    4.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    5.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    4.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 47  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.85)
2.85 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 50 54  0  0  0  0  0  0  0  0999 V2000
   12.3328   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3310   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366   -2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -2.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -2.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -4.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -3.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -1.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    1.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078    0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    3.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    3.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.91)
1.91 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 50 54  0  0  0  0  0  0  0  0999 V2000
   12.3328   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3310   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366   -2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -2.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -2.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -4.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -3.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -1.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    1.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078    0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    3.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    3.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 50  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.11)
2.11 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 54  0  0  0  0  0  0  0  0999 V2000
   14.9356   -4.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9376   -4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3546   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7628   -2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3565   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7735   -2.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1817   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1833   -2.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -1.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    1.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212    0.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    0.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    1.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    3.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    3.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    4.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.2)
1.2 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 54  0  0  0  0  0  0  0  0999 V2000
   14.9356   -4.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9376   -4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3546   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7628   -2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3565   -3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7735   -2.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1817   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3695   -3.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1833   -2.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944   -2.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015   -4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -3.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   -2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -0.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -1.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361    0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    1.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212    0.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    0.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979   -0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    1.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    3.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    3.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    4.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926    3.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.42)
1.42 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 52 55  0  0  0  0  0  0  0  0999 V2000
   18.0266   -4.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0288   -4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4438   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4460   -3.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -3.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -2.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6703   -1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2804   -2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790   -3.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862   -1.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975   -1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2962   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069   -2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -3.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -4.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8665   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1087   -0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    2.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1205    1.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2004    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480    1.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621    2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.08)
2.08 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 52 55  0  0  0  0  0  0  0  0999 V2000
   18.0266   -4.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0288   -4.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4438   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4460   -3.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -3.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -2.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6703   -1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2804   -2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790   -3.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862   -1.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975   -1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2962   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7069   -2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162   -3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3221   -3.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9184   -4.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9001   -3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8665   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1087   -0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    2.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1205    1.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2004    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0506    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480    1.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    3.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621    2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   -0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.6538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -0.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 52  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.3)
2.3 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.5771   -7.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -6.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -5.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -4.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -4.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    1.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    3.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    2.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202    4.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    7.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    6.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343    5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    3.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7585   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7696   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1775   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6722    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2615    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756    4.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2467    5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1599    4.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0234    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0182    6.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 55  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.83)
1.83 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 55 58  0  0  0  0  0  0  0  0999 V2000
    6.5771   -7.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -6.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -5.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955   -4.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983   -4.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    1.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206    2.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    3.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    3.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    2.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202    4.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    7.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    6.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1343    5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    3.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7585   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7696   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1775   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6722    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2615    1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5756    4.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2467    5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1599    4.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0234    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0182    6.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0571    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 55  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.03)
2.03 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 55  0  0  0  0  0  0  0  0999 V2000
   13.0053   -3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082   -4.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -5.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -3.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -2.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -1.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304   -0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -2.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -3.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    5.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    4.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (0.91)
0.91 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 55  0  0  0  0  0  0  0  0999 V2000
   13.0053   -3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082   -4.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -5.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863   -5.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -3.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097   -1.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -2.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -1.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304   -0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -2.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -3.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    5.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    4.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.1538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.22)
1.22 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 57 61  0  0  0  0  0  0  0  0999 V2000
   13.0053   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -3.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8260   -5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8208   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863   -4.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -5.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -6.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -6.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -2.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097   -0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    4.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    5.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    0.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -2.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    2.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    4.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    5.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    6.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    6.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 36  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 57  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.94)
1.94 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 57 61  0  0  0  0  0  0  0  0999 V2000
   13.0053   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -3.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8260   -5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8208   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863   -4.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -5.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -6.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -6.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -2.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -2.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097   -0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -0.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    4.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    5.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    3.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    0.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -2.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    2.1626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    4.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    5.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    6.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    6.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 36  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 57  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (2.06)
2.06 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 63 67  0  0  0  0  0  0  0  0999 V2000
   13.0053   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8260   -3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8208   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6803   -5.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6752   -6.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5396   -6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -4.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8047   -7.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5992   -8.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -0.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    2.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    0.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    4.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    3.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    6.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    7.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    8.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    8.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    7.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    5.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    2.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    2.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 32  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 42  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 53  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 63  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.58)
1.58 

> <logD> (_ )
_ 

> <pH> (6.5)
6.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 63 67  0  0  0  0  0  0  0  0999 V2000
   13.0053   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9665   -3.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8260   -3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8208   -4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6803   -5.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6752   -6.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5396   -6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315   -3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5229   -4.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8047   -7.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5992   -8.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -0.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6205    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2097    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    0.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2243    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    3.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4092    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    3.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8372    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4304    2.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3244    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110    0.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    4.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    3.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    6.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    6.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    7.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    8.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    8.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1421    7.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444    4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    5.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    2.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    2.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 32  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 42  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 53  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 63  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (1.67)
1.67 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969.")
"Rosenberg, S. H.: Woods. K. W.; Sham, H. L.; Kleinert, H. D.: Martin, D: L.; Stein, H.; Cohen, J.; Egan;D. A.; Bopp, B.; Merits, I.; Garren, K. W.; Hoffman, D. J.; Plattner, J. J. Water Soluble Renin Inhibitors: Design of a Subnanomolar Inhibitor with a Prolonged Duration of Action. J. Med. Chem. 1990, 33, 1962-1969." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 55  0  0  0  0  0  0  0  0999 V2000
   12.3328   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3310   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366   -2.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -2.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -2.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -4.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -3.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -1.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    1.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078    0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    3.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    3.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (3.38)
3.38 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg SH, Spina KP, Woods KW, Polakowski J, Martin DL, Yao Z, Stein HH, Cohen J, Barlow JL, Egan DA, et al.  Studies directed toward the design of orally active renin inhibitors. 1. Some factors influencing the absorption of small peptides. J Med Chem. 1993 36:449-459.")
"Rosenberg SH, Spina KP, Woods KW, Polakowski J, Martin DL, Yao Z, Stein HH, Cohen J, Barlow JL, Egan DA, et al.  Studies directed toward the design of orally active renin inhibitors. 1. Some factors influencing the absorption of small peptides. J Med Chem. 1993 36:449-459." 

> <Notes> (   )
                  

$$$$ 
YH
  -MTS-   04020713402D 0   0.00000     0.00000     0

 51 55  0  0  0  0  0  0  0  0999 V2000
   12.3328   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3310   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366   -2.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1621   -2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7484   -2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7533   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -2.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -4.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806   -3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -3.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833   -2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611   -1.3039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    1.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078    0.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    3.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7503    3.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    4.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <EXTREG>  (YH)
YH

> <logP> (3.03)
3.03 

> <logD> (_ )
_ 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Rosenberg SH, Spina KP, Woods KW, Polakowski J, Martin DL, Yao Z, Stein HH, Cohen J, Barlow JL, Egan DA, et al.  Studies directed toward the design of orally active renin inhibitors. 1. Some factors influencing the absorption of small peptides. J Med Chem. 1993 36:449-459.")
"Rosenberg SH, Spina KP, Woods KW, Polakowski J, Martin DL, Yao Z, Stein HH, Cohen J, Barlow JL, Egan DA, et al.  Studies directed toward the design of orally active renin inhibitors. 1. Some factors influencing the absorption of small peptides. J Med Chem. 1993 36:449-459." 

> <Notes> (   )
                  

$$$$ 
GPGGPA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4780   -5.8599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -5.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2907   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -2.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2076   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3455    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9918    3.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2508    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    5.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    6.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    4.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <EXTREG>  (GPGGPA)
GPGGPA

> <logP> (-4.125)
-4.125 

> <logD> (_ )
_ 

> <pH> (distilled water)
distilled water 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655674")
"Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655674" 

> <Notes> (   )
                  

$$$$ 
GPGGPA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.5969   -7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -7.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -8.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -5.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -4.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007   -6.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -7.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -7.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911   -6.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -5.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   -4.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -4.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -3.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090   -2.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226   -1.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312   -1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    0.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892    2.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    2.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    4.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    4.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    4.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    3.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    6.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    6.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    7.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    7.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    8.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    7.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <EXTREG>  (GPGGPA)
GPGGPA

> <logP> (-1.18)
-1.18 

> <logD> (_ )
_ 

> <pH> (distilled water)
distilled water 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655675")
"Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655675" 

> <Notes> (   )
                  

$$$$ 
GPGGPA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.5963   -9.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -9.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829  -10.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -8.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -8.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -7.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -7.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -6.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -5.8928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -4.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940   -4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -3.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084   -2.2353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    0.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0317    1.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    2.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9399    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896    4.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    5.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    6.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    7.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    6.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0779    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    5.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    5.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    8.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    8.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    9.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    9.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   10.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    9.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <EXTREG>  (GPGGPA)
GPGGPA

> <logP> (-0.53)
-0.53 

> <logD> (_ )
_ 

> <pH> (distilled water)
distilled water 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655676")
"Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655676" 

> <Notes> (   )
                  

$$$$ 
GPGGPA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.9963   -5.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -6.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -7.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -7.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -5.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638   -6.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865   -4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -3.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -3.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -2.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   -1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -1.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -0.2610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    1.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    2.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645    3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    4.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    3.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    5.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    6.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    7.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    6.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <EXTREG>  (GPGGPA)
GPGGPA

> <logP> (0.42)
0.42 

> <logD> (_ )
_ 

> <pH> (distilled water)
distilled water 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655677")
"Walther, M and Fleck, J Synthetic peptides inducing metamorphosis in a tropical jellyfish: a quantitative structure-activity relationship study Comparative Biochemistry and Physiology Part A 120 (1998) 655677" 

> <Notes> (   )
                  

$$$$ 
GRVY(Iodo ortho OH)VHPx
  -MTS-   04020713402D 0   0.00000     0.00000     0

 77 80  0  0  0  0  0  0  0  0999 V2000
   12.3315   -7.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -6.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515   -6.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605   -6.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -5.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714   -6.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -5.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -4.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9494   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3535   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3515   -2.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   -2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7537   -1.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -1.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -5.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826   -4.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -6.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -3.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -3.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -5.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -6.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -6.4725    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -4.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -1.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -0.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    1.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    1.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    0.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    2.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    4.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146    4.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    5.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3654    5.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133    4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    3.5437    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.0580    4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8030    4.1670    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.2647    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2158    6.1213    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.5266    6.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7357    7.4573    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    6.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    6.5714    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    7.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 25 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 51  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 58  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 73  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
 62 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
M  END
>  <EXTREG>  (GRVY(Iodo ortho OH)VHPx)
GRVY(Iodo ortho OH)VHPx

> <logP> (0.903)
0.903 

> <logD> (_ )
_ 

> <pH> (distilled water)
distilled water 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Bosse R, Gerold M, Fischli W, Holck M, Escher E. An angiotensin with prolonged action and blood pressure--lowering properties. J Cardiovasc Pharmacol. 1990 16 Suppl 4:S50-55.")
"Bosse R, Gerold M, Fischli W, Holck M, Escher E. An angiotensin with prolonged action and blood pressure--lowering properties. J Cardiovasc Pharmacol. 1990 16 Suppl 4:S50-55." 

> <Notes> (   )
                  

$$$$ 
GRVY(iodo ortho OH)IHPF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 73 76  0  0  0  0  0  0  0  0999 V2000
   12.3315   -7.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -6.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515   -6.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1605   -6.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   -5.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714   -6.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -5.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -4.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9494   -3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3535   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3515   -2.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7557   -2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7537   -1.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -1.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -5.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826   -4.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -5.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -6.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1036   -3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -3.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -3.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -3.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -5.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -6.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -6.4725    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -4.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -1.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -0.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    1.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6379    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    1.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    0.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380    2.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    4.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146    4.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    5.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    5.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2164    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9091    4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1158    5.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    6.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4231    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    7.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 34  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 25 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 52  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 70  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 63 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END
>  <EXTREG>  (GRVY(iodo ortho OH)IHPF)
GRVY(iodo ortho OH)IHPF

> <logP> (-1.021)
-1.021 

> <logD> (_ )
_ 

> <pH> (distilled water)
distilled water 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Bosse R, Gerold M, Fischli W, Holck M, Escher E. An angiotensin with prolonged action and blood pressure--lowering properties. J Cardiovasc Pharmacol. 1990 16 Suppl 4:S50-55.")
"Bosse R, Gerold M, Fischli W, Holck M, Escher E. An angiotensin with prolonged action and blood pressure--lowering properties. J Cardiovasc Pharmacol. 1990 16 Suppl 4:S50-55." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (_)
_ 

> <logD> (-0.55 )
-0.55 

> <pH> (2)
2 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (_)
_ 

> <logD> (0.31 )
0.31 

> <pH> (2)
2 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WWW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 48  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895   -2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 40  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (WWW)
WWW

> <logP> (_)
_ 

> <logD> (1.46 )
1.46 

> <pH> (2)
2 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (_)
_ 

> <logD> (-0.68 )
-0.68 

> <pH> (4.5)
4.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (_)
_ 

> <logD> (-0.03 )
-0.03 

> <pH> (4.5)
4.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WWW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 48  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0446    4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2554    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895   -2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 40  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (WWW)
WWW

> <logP> (_)
_ 

> <logD> (1.07 )
1.07 

> <pH> (4.5)
4.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (_)
_ 

> <logD> (-0.85 )
-0.85 

> <pH> (6.6)
6.6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (_)
_ 

> <logD> (-0.32 )
-0.32 

> <pH> (6.6)
6.6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WWW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 48  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895   -2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 40  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (WWW)
WWW

> <logP> (_)
_ 

> <logD> (-0.66 )
-0.66 

> <pH> (6.6)
6.6 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5201   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6085    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (_)
_ 

> <logD> (-0.94 )
-0.94 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (_)
_ 

> <logD> (-0.35 )
-0.35 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WWW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 48  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895   -2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 40  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (WWW)
WWW

> <logP> (_)
_ 

> <logD> (0.51 )
0.51 

> <pH> (7.4)
7.4 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (_)
_ 

> <logD> (-1.08 )
-1.08 

> <pH> (8.5)
8.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (_)
_ 

> <logD> (-0.61 )
-0.61 

> <pH> (8.5)
8.5 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
FF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.9836   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    0.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (FF)
FF

> <logP> (_)
_ 

> <logD> (-1.5 )
-1.5 

> <pH> (11)
11 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (_)
_ 

> <logD> (-0.9 )
-0.9 

> <pH> (11)
11 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WWW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 43 48  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895   -2.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5887   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -4.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    0.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1891    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695    0.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8566   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9023    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 40  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <EXTREG>  (WWW)
WWW

> <logP> (_)
_ 

> <logD> (0.04 )
0.04 

> <pH> (11)
11 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9.")
"Gulyaeva N, Zaslavsky A, Lechner P, Chait A, Zaslavsky B. pH dependence of the relative hydrophobicity and lipophilicity of amino acids and peptides measured by aqueous two-phase and octanol-buffer partitioning. J Pept Res. 2003 Feb;61(2):71-9." 

> <Notes> (   )
                  

$$$$ 
WA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -2.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -0.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (WA)
WA

> <logP> (-2.75)
-2.75 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -2.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -3.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -1.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <EXTREG>  (WG)
WG

> <logP> (-2.73)
-2.73 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WV
  -MTS-   04020713402D 0   0.00000     0.00000     0

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (WV)
WV

> <logP> (-2.05)
-2.05 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078   -2.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WL)
WL

> <logP> (-1.66)
-1.66 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.7294    0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -4.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582   -4.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   -3.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (WY)
WY

> <logP> (-1.3)
-1.3 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.7294    0.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901   -3.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717   -4.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   -3.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <EXTREG>  (WF)
WF

> <logP> (-0.93)
-0.93 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    4.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3995   -4.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (WW)
WW

> <logP> (-0.85)
-0.85 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WGG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.7294    0.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -1.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -2.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -3.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (WGG)
WGG

> <logP> (-2.75)
-2.75 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WGY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.7294    0.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    3.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -1.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -1.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3548    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3437    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9307   -0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5445   -1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661   -2.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -3.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <EXTREG>  (WGY)
WGY

> <logP> (-2.65)
-2.65 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
WGGY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.7294    1.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    4.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    5.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    1.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -0.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685   -1.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0585   -0.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6527   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589   -3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3548   -4.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9381   -5.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267   -5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3433   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531   -3.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6505   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -1.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564   -0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <EXTREG>  (WGGY)
WGGY

> <logP> (-2.7)
-2.7 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 17 16  0  0  0  0  0  0  0  0999 V2000
    3.1227    0.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270   -0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9229    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829    1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -2.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -2.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (LL)
LL

> <logP> (-4.15)
-4.15 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LLA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.1227    1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    3.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (LLA)
LLA

> <logP> (-4.95)
-4.95 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LLG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.1227    1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6049    2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    3.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359    3.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (LLG)
LLG

> <logP> (-4.91)
-4.91 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LLL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.1227    1.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   -1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531    0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6090    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5224    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    3.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    3.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <EXTREG>  (LLL)
LLL

> <logP> (-4.05)
-4.05 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LLY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    6.7350    2.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    0.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7443    0.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491   -2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213   -2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -0.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -4.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152    0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (LLY)
LLY

> <logP> (-3.45)
-3.45 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LLF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.8745    2.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097    2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    0.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    0.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -1.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -0.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (LLF)
LLF

> <logP> (-3.05)
-3.05 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
LGF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.8657    2.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009    2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    4.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    0.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -3.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -3.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (LGF)
LGF

> <logP> (-4.65)
-4.65 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.8749    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (GF)
GF

> <logP> (-4.4)
-4.4 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GFA
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.7260   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    3.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (GFA)
GFA

> <logP> (-4.8)
-4.8 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GFG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.7260   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    3.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (GFG)
GFG

> <logP> (-4.5)
-4.5 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GFY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.7260   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3970    3.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <EXTREG>  (GFY)
GFY

> <logP> (-3.55)
-3.55 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GFF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.7260   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    3.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <EXTREG>  (GFF)
GFF

> <logP> (-3.53)
-3.53 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
FGG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.9836   -2.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679    1.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    3.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    4.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <EXTREG>  (FGG)
FGG

> <logP> (-5.1)
-5.1 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GG
  -MTS-   04020713402D 0   0.00000     0.00000     0

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <EXTREG>  (GG)
GG

> <logP> (-4.75)
-4.75 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GGV
  -MTS-   04020713402D 0   0.00000     0.00000     0

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    0.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -0.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -0.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972   -1.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <EXTREG>  (GGV)
GGV

> <logP> (-4.6)
-4.6 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GGL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.5220   -2.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -0.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    1.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566    2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    3.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    3.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (GGL)
GGL

> <logP> (-4.7)
-4.7 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GGY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.9486    3.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    1.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -3.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (GGY)
GGY

> <logP> (-5.1)
-5.1 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GGF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.9486    3.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    1.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -1.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -3.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (GGF)
GGF

> <logP> (-4.55)
-4.55 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GGW
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.8280    2.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    2.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6111   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -0.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -3.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (GGW)
GGW

> <logP> (-3.35)
-3.35 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GLG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.5190   -0.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    0.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284    1.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    3.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <EXTREG>  (GLG)
GLG

> <logP> (-4.75)
-4.75 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GWG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.6826   -2.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -0.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    2.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    1.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1289    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    3.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <EXTREG>  (GWG)
GWG

> <logP> (-2.75)
-2.75 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GYG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 21  0  0  0  0  0  0  0  0999 V2000
    6.0736   -3.3973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369   -0.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752    1.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1062    3.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (GYG)
GYG

> <logP> (-4.75)
-4.75 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GLY
  -MTS-   04020713402D 0   0.00000     0.00000     0

 25 25  0  0  0  0  0  0  0  0999 V2000
    8.4405    3.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5807    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -1.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -3.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <EXTREG>  (GLY)
GLY

> <logP> (-4.1)
-4.1 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GLF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 24 24  0  0  0  0  0  0  0  0999 V2000
    7.5949    3.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042    1.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    1.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -1.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066   -0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <EXTREG>  (GLF)
GLF

> <logP> (-4.6)
-4.6 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
GAF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.6009    3.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474    0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -3.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -3.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <EXTREG>  (GAF)
GAF

> <logP> (-4.8)
-4.8 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
YAG
  -MTS-   04020713402D 0   0.00000     0.00000     0

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3313   -2.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -3.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -0.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    1.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    3.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    4.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <EXTREG>  (YAG)
YAG

> <logP> (-4.4)
-4.4 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
YAGFL
  -MTS-   04020713402D 0   0.00000     0.00000     0

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.3313   -5.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -4.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -4.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -4.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -6.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -4.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -3.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -3.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    1.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    3.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    3.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    4.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018    5.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    5.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (YAGFL)
YAGFL

> <logP> (-2.9)
-2.9 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
YAGLR
  -MTS-   04020713402D 0   0.00000     0.00000     0

 41 41  0  0  0  0  0  0  0  0999 V2000
    4.3313   -6.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -7.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -5.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -4.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -3.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -2.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4063   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    3.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    5.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    6.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3537    6.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    7.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202    6.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (YAGLR)
YAGLR

> <logP> (-3)
-3 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
YAGFM
  -MTS-   04020713402D 0   0.00000     0.00000     0

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.3313   -6.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -4.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -6.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -4.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -3.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -1.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6763    0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069    2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6332    2.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    2.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287    5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    5.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    6.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <EXTREG>  (YAGFM)
YAGFM

> <logP> (-3.3)
-3.3 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
YAGMF
  -MTS-   04020713402D 0   0.00000     0.00000     0

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.3313   -7.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -6.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -6.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -7.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -8.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -8.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -7.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -6.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895   -5.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173   -5.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155   -3.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700   -0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2328   -0.7241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2342   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    1.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679    1.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6661    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5311    3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3982    2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2666    3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1282    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    4.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    6.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    8.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 38  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <EXTREG>  (YAGMF)
YAGMF

> <logP> (-4.4)
-4.4 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
YKT
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.1093   -1.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -4.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -0.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   -0.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    1.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    3.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    3.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5215    4.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (YKT)
YKT

> <logP> (-4.3)
-4.3 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
KYT
  -MTS-   04020713402D 0   0.00000     0.00000     0

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.3296   -1.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   -3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7922   -5.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -0.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    1.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    2.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    5.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    3.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036    2.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <EXTREG>  (KYT)
KYT

> <logP> (-5.25)
-5.25 

> <logD> (_ )
_ 

> <pH> (13)
13 

> <method> (Partition ratio (P') of un-ionizable side chains)
Partition ratio (P') of un-ionizable side chains 

> <reference> ("Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657.")
"Gulaboski, R. and Scholz, F.  Lipophilicity of Peptide Anions: An Experimental Data Set for Lipophilicity Calculations. J. Phys. Chem. B 2003, 107, 5650-5657." 

> <Notes> (   )
                  

$$$$ 
