texlive[76199] Master/texmf-dist: mcf2graph (31aug25)
commits+karl at tug.org
commits+karl at tug.org
Sun Aug 31 21:22:11 CEST 2025
Revision: 76199
https://tug.org/svn/texlive?view=revision&revision=76199
Author: karl
Date: 2025-08-31 21:22:11 +0200 (Sun, 31 Aug 2025)
Log Message:
-----------
mcf2graph (31aug25)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd
trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf
trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,6 +1,12 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2025-08-24
+ Changelog of mcf2graph software package by Akira Yamaji 2025-08-31
*******************************************************************************
+[ver. 5.27 / 2025-08-31]
+ -change syntax of loadm
+ loadm("f:filename") => loadm("filename")
+ loadm("EXA<>-") => loadm("LV<>-") or loadm()
+ -update mcf2graph.mp
+ -update MCF manual,example
[ver. 5.26 / 2025-08-24]
-improve mcf_to_graph.cmd
output formats can be selected
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with MetaPost
Author : Akira Yamaji
- version : 5.26 2025-08-24
+ version : 5.27 2025-08-31
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -17,8 +17,8 @@
2. The distribution of software
( 1) README This file
( 2) CHANGELOG Changelog file of mcf2graph
- ( 3) mcf_to_graph.cmd Batch file for compile mcf library file
- drag and drop library file on this batch
+ ( 3) mcf_to_graph.cmd Batch file for compile mcf file
+ drag and drop mcf file on this batch
>mcf_to_graph main_lib.mcf
create graphic files in ./main_lib-(format)
>mcf_to_graph template_lib.mcf
@@ -46,7 +46,7 @@
4. Use mcf2graph with MetaPost
-command line-
- (1) >mcf_to_graph filename.mp => output svg,png,mol,report
+ (1) >mcf_to_graph filename.mcf => output svg,png,mol,report
(2) >mpost filename.mp => output svg file
(3) >mpost -s ahangle=1 filename.mp => output png file (600dpi)
(4) >mpost -s ahangle=2 filename.mp => output png file (1200dpi)
@@ -55,7 +55,7 @@
(7) >mpost -s ahlength=7 filename.mp => output report file
5. License
- mcf2graph ver 5.26 Copyright (c) 2013-2025 Akira Yamaji
+ mcf2graph ver 5.27 Copyright (c) 2013-2025 Akira Yamaji
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,31 +1,28 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% MCF metapost souce file example by Akira Yamaji 2025.08.24
+% MCF metapost souce file example by Akira Yamaji 2025.08.31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%%ahangle:=1; % output png file (600dpi)
+%%ahangle:=2; % output png file (1200dpi)
+%%ahlength:=3; % output figure(expanded)
+%%ahlength:=5; % output MOL(V2000)
+%%ahlength:=6; % output MOL(V3000)
+%%ahlength:=7; % output report
%------------------------------------------------------------------------------
-%%%%ahlength:=3; %%% output figure(expanded)
-%%%%ahlength:=5; %%% output MOL(V2000)
-%%%%ahlength:=6; %%% output MOL(V3000)
-%%%%ahlength:=7; %%% output report
+input mcf2graph; %%% it must be version 5.27
%------------------------------------------------------------------------------
-input mcf2graph; %%% it must be version 5.26
-message "* mcf_template 2025.08.24"; message "";
+fsize:=(30mm,20mm); max_blength:=4mm;
+%%sw_numbering:=Atom+Bond+All;
+%%sw_frame:=Atom+Mol+Fig;
%------------------------------------------------------------------------------
-%%%%sw_output:=Report;
-fsize:=(30mm,20mm);
-max_blength:=4mm;
-%%%%sw_numbering:=Atom+Bond;
-%%%%sw_frame:=Atom;
-%%%%ext(defaultscale:=.3; label.rt(EN,(0,0));)
+%%ext(defaultfont:=mpfont; defaultscale:=.3;
+%%label.rt(EN&" / "&mw&" / "&fdr(7)(MW_n-scantokens(MW)),(0,0));)
%------------------------------------------------------------------------------
-%%%%ext(defaultfont:=mpfont; defaultscale:=.3;
-%%%%label.rt(EN&" / "&mw&" / "&fdr(7)(MW_n-scantokens(MW)),(0,0));)
-%------------------------------------------------------------------------------
-%%%%loadm("CAT=biological","MW<200","a:MW");
-%%%%loadm("CAT=biological","MW<50.0","a:EN");
-%%%%loadm("CAT=biological","MW>=285","MW<=288","a:EN");
-%%%%sw_comment:=1; loadm("CAT=biological","MW>=100","MW<=250","a:MW");
-%%%%loadm("EN<>*"); % select all
-loadm("EXA=0"); % select EXA=0,
+%%loadm("CAT=biological","MW<200","a:MW");
+%%loadm("CAT=pesticide","MW>=280","MW<=300","a:EN");
+%%loadm("CAT=synthetic","MW>=50","MW<=300","a:MW");
+%%loadm("template_lib"); % use template_lib.mcf
+%%loadm(); % select all
+loadm("LV=0"); % select LV=0
allm; % draw all
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
bye
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2025.08.24
+% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2025.08.31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 5.26
+% ** mcf2graph.mf must be version 5.27
% ** use mcf_library.mcf
% ** typeset by LuaLaTeX(luamplib)
%-------------------------------------------------------------------------
@@ -77,7 +77,7 @@
)
endfigm
%------------------------------------------------------------------------------
- loadm("EXA<=2","EXA<>0");
+ loadm("LV>=1","LV<=2");
fig_num:=0;
fsize:=(50mm,15.2mm);
fmargin:=(8mm,0.5mm);
@@ -122,7 +122,7 @@
\newpage%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{mplibcode}
- loadm("EXA=9");
+ loadm("LV=9");
fig_num:=0;
fsize:=(50mm,34mm);
fmargin:=(2mm,2mm);
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2025.08.24
+% Molecular Coding Format manual by Akira Yamaji 2025.08.31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 5.26
+% ** mcf2graph.mf must be version 5.27
% ** use main_lib.mcf
% ** typeset by LuaLaTeX(luamplib)
%----------------------------------------------------------------------------
@@ -36,7 +36,7 @@
\author{Akira Yamaji}
\date{\today}
\maketitle
-\begin{center} mcf2graph version 5.26 \end{center}
+\begin{center} mcf2graph version 5.27 \end{center}
\begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center}
\begin{center} Suggestion or request mail to: mcf2graph at gmail.com \end{center}
%-----------------------------------------------------------------------------
@@ -2780,21 +2780,21 @@
[3]:Morphine
[4]:Piperine )
-row[1][1]="CAT:biological;EN:Luteolin;MW:286.24;EXA:-"
+row[1][1]="CAT:biological;EN:Luteolin;MW:286.24;LV:-"
row[1][2]=":"
row[1][3]="<30,Ph,3=?6,9=dl,10:O,7:?O, at 9,!,Ph,2'6'14'15:/OH"
row[1][4]=";"
-row[2][1]="CAT:biological;EN:Lycorine;MW:287.315;EXA:1"
+row[2][1]="CAT:biological;EN:Lycorine;MW:287.315;LV:1"
row[2][2]=":"
row[2][3]="<30,Ph,-4'-2=?6,6'9--12=?5,13=dl,8:N,15'17:O,"
row[2][4]="*9^180'10^60:*/H,13'*14:*/OH"
row[2][5]=";"
-row[3][1]="CAT:biological;EN:Morphine;MW:285.343;EXA:1"
+row[3][1]="CAT:biological;EN:Morphine;MW:285.343;LV:1"
row[3][2]=":"
row[3][3]="<30,Ph,2'-4=?6,1---12=?5,-1:O,-1=zb,"
row[3][4]="@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH"
row[3][5]=";"
-row[4][1]="CAT:biological;EN:Piperine;MW:285.343;EXA:1"
+row[4][1]="CAT:biological;EN:Piperine;MW:285.343;LV:1"
row[4][2]=":"
row[4][3]="<30,Ph,-1=?5,-1'-3:O, at 4,!,!d,!,!d,!,?O,!,?6,-6:N"
row[4][4]=";"
@@ -3097,7 +3097,7 @@
% first character of line "+" start add(...)
% CAT = Category,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-CAT:-;EN:-;MW:0;EXA:-
+CAT:-;EN:-;MW:0;LV:-
=
sw_frame:=Atom;
:
@@ -3112,32 +3112,32 @@
label.top("A9",A9) withcolor red;
;
%==============================================================================
-CAT:biological;EN:Adenine;MW:135.13;EXA:1
+CAT:biological;EN:Adenine;MW:135.13;LV:1
:
<30,?6,3=?5,1'3'5'9=dl,2'6'9:N,5:/NH2,7:NH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Guanine;MW:151.13;EXA:1
+CAT:biological;EN:Guanine;MW:151.13;LV:1
:
<30,?6,3=?5,1'3'9=dl,2'9:N,6'7:NH,5:?O,1:/NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cytosine;MW:111.10;EXA:1
+CAT:biological;EN:Cytosine;MW:111.10;LV:1
:
<30,?6,4'6=dl,4:N,3:?O,2:NH,5:/NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Thymine;MW:126.11;EXA:1
+CAT:biological;EN:Thymine;MW:126.11;LV:1
:
<30,?6,3=dl,2'6:NH,1'5:?O,4:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Uracil;MW:112.09;EXA:1
+CAT:biological;EN:Uracil;MW:112.09;LV:1
:
<30,?6,6=dl,3'5:?O,2'4:NH
;
%== Amino acid ================================================================
-CAT:biological;EN:Glycine;MW:75.07;EXA:-
+CAT:biological;EN:Glycine;MW:75.07;LV:-
:
<30,NH2,!2,COOH
;
@@ -3307,26 +3307,19 @@
%----------------------------------------------------------------------------
\newpage
\subsection{LuaTeX file example}
-\index{Fig}%
%############################################################################
\begin{verbatim}
\documentclass{article}
\usepackage{luamplib}%
-\usepackage[T1]{fontenc}%
-\usepackage{textcomp}%
\mplibcodeinherit{enable}%
\mplibverbatim{enable}%
\mplibnumbersystem{double}%
-\begin{mplibcode}
-\end{mplibcode}
\begin{document}
\noindent%
%--------------------------------------------------------------------
\begin{mplibcode}
input mcf2graph;
- sw_output:=Fig;
max_blength:=4.5mm;
- defaultfont:="uhvr8r";
defaultsize:=8bp;
defaultscale:=1;
%--------------------------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,5 +1,5 @@
@echo off
-rem Batch file for compile MCF 2025.08.24
+rem Batch file for compile MCF 2025.08.31
rem rename batch name by purpose
rem <drag and drop library files on this batch>
if not %~x1 == .mcf goto end
@@ -6,7 +6,7 @@
echo **** Select output format / Library file [%~n1] ****
choice /c 1234560 /n /m "1:svg 2:png(600) 3:png(1200) 4:MOL(v2k) 5:MOL(v3k) 6:report 0:cancel"
if %errorlevel% == 7 goto end
-echo input mcf2graph; default_library:="%~n1.mcf"; loadm("EXA<>-"); allm; bye> temp_soc.mp
+echo input mcf2graph; libm:="%~n1.mcf"; loadm(); allm; bye> temp_soc.mp
if %errorlevel% == 1 goto svg
if %errorlevel% == 2 goto png600
if %errorlevel% == 3 goto png1200
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf template file mcf_template.mcf by Akira Yamaji 2025.08.24
+% mcf template file mcf_template.mcf by Akira Yamaji 2025.08.31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% must use version 5.26
+% must use version 5.27
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
% first character of line ":" start MCF
@@ -11,7 +11,7 @@
% first character of line ";" end of unit
% Cat = Category,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-Cat:biological;EN:Paclitaxel;MW:853.918;EXA:0
+Cat:biological;EN:Paclitaxel;MW:853.918;LV:0
%-------------------------------------------------------------------
= %%%%%% start parameter setting %%%%%%
sw_frame:=Outside;
@@ -33,7 +33,7 @@
label.lrt("MW:"&MW,(0,h-3em));
; %% end of unit
%==============================================================================
-Cat:biological;EN:Erythromycin;MW:733.93;EXA:0
+Cat:biological;EN:Erythromycin;MW:733.93;LV:0
%-------------------------------------------------------------------
= %%%%%% start parameter setting %%%%%%
sw_frame:=Outside;
@@ -56,7 +56,7 @@
label.lrt("MW:"&MW,(0,h-3em));
; %% end of unit
%==============================================================================
-EN:chain strech direction;EXA:0
+EN:chain strech direction;LV:0
= %%%%%% start parameter setting %%%%%%
fsize:=(40mm,30mm);
fmargin:=(2mm,2mm);
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/main_lib.mcf 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file main_lib.mcf by Akira Yamaji 2025.08.24
+% molecular library file main_lib.mcf by Akira Yamaji 2025.08.31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% must use version 5.26
+% must use version 5.27
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
% first character of line ":" start MCF
@@ -12,7 +12,7 @@
% CAT = CATegory,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%==============================================================================
-CAT:nucleic acid;EN:Adenine;MW:135.13;EXA:-
+CAT:nucleic acid;EN:Adenine;MW:135.13;LV:-
=
sw_frame:=Atom;
:
@@ -27,12 +27,12 @@
label.top("A9",A9) withcolor red;
;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%% prototype mcf lines (EXA:0) %%
+%% prototype mcf lines (LV:0) %%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%------------------------------------------------------------------------------
-CAT:nucleic acid;EN:Adenine;MW:135.13;EXA:0
+CAT:nucleic acid;EN:Adenine;MW:135.13;LV:0
:
<30,?6,3=?5,1'3'5'9=db,2'6'9:N,5:/NH2,7:NH
;
@@ -41,267 +41,267 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%------------------------------------------------------------------------------
-CAT:nucleic acid;EN:Adenine;MW:135.13;EXA:1
+CAT:nucleic acid;EN:Adenine;MW:135.13;LV:1
:
<30,?6,3=?5,1'3'5'9=db,2'6'9:N,5:/NH2,7:NH
;
%------------------------------------------------------------------------------
-CAT:nucleic acid;EN:Guanine;MW:151.13;EXA:1
+CAT:nucleic acid;EN:Guanine;MW:151.13;LV:1
:
<30,?6,3=?5,1'3'9=db,2'9:N,6'7:NH,5:?O,1:/NH2
;
%------------------------------------------------------------------------------
-CAT:nucleic acid;EN:Cytosine;MW:111.10;EXA:1
+CAT:nucleic acid;EN:Cytosine;MW:111.10;LV:1
:
<30,?6,4'6=db,4:N,3:?O,2:NH,5:/NH2
;
%------------------------------------------------------------------------------
-CAT:nucleic acid;EN:Thymine;MW:126.11;EXA:1
+CAT:nucleic acid;EN:Thymine;MW:126.11;LV:1
:
<30,?6,3=db,2'6:NH,1'5:?O,4:?
;
%------------------------------------------------------------------------------
-CAT:nucleic acid;EN:Uracil;MW:112.09;EXA:1
+CAT:nucleic acid;EN:Uracil;MW:112.09;LV:1
:
<30,?6,6=db,3'5:?O,2'4:NH
;
%== Amino acid ================================================================
-CAT:amino acid;EN:Glycine;MW:75.07;EXA:1
+CAT:amino acid;EN:Glycine;MW:75.07;LV:1
:
<30,NH2,!2,COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Alanine;MW:89.10;EXA:1
+CAT:amino acid;EN:L-Alanine;MW:89.10;LV:1
:
<30,NH2,!wb,?!,COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Valine;MW:117.15;EXA:1
+CAT:amino acid;EN:L-Valine;MW:117.15;LV:1
:
<30,NH2,!wb,/?!,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Leucine;MW:131.16;EXA:1
+CAT:amino acid;EN:L-Leucine;MW:131.16;LV:1
:
<30,NH2,!wb,/!?!,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Isoleucine;MW:131.16;EXA:1
+CAT:amino acid;EN:L-Isoleucine;MW:131.16;LV:1
:
<30,NH2,!wb,/?z'!2,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Serine;MW:105.09;EXA:1
+CAT:amino acid;EN:L-Serine;MW:105.09;LV:1
:
<30,NH2,!wb,/!OH,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Threonine;MW:119.12;EXA:1
+CAT:amino acid;EN:L-Threonine;MW:119.12;LV:1
:
<30,NH2,!wb,/?'!w'OH,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Cysteine;MW:121.16;EXA:1
+CAT:amino acid;EN:L-Cysteine;MW:121.16;LV:1
:
<30,NH2,!wb,/!SH,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Methionine;MW:149.21;EXA:1
+CAT:amino acid;EN:L-Methionine;MW:149.21;LV:1
:
<30,NH2,!wb,/!2'S!,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Phenylalanine;MW:165.19;EXA:1
+CAT:amino acid;EN:L-Phenylalanine;MW:165.19;LV:1
:
<30,NH2,!wb,/!Ph,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Tyrosine;MW:181.19;EXA:1
+CAT:amino acid;EN:L-Tyrosine;MW:181.19;LV:1
:
<30,NH2,!wb,/!Ph'(5:/OH),!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:L-Triptophan;MW:204.21;EXA:1
+CAT:biological;EN:L-Triptophan;MW:204.21;LV:1
:
<30,NH2,!wb,!COOH, at 2,!2,<24,|,?5,2=dr,5=dl,2=Ph,4:NH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Proline;MW:115.13;EXA:1
+CAT:amino acid;EN:L-Proline;MW:115.13;LV:1
:
<18,?5,3:NH,4:*/COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Glutamine;MW:146.15;EXA:1
+CAT:amino acid;EN:L-Glutamine;MW:146.15;LV:1
:
<30,NH2,!wb,!COOH, at 2,!2`1,!?O!,NH2
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Asparagine;MW:132.12;EXA:1
+CAT:amino acid;EN:L-Asparagine;MW:132.12;LV:1
:
<30,NH2,!wb,/!?O!'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Aspartic acid;MW:133.10;EXA:1
+CAT:amino acid;EN:L-Aspartic acid;MW:133.10;LV:1
:
<30,NH2,!wb,/!COOH,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Glutamic acid;MW:147.13;EXA:1
+CAT:amino acid;EN:L-Glutamic acid;MW:147.13;LV:1
:
<30,NH2,!wb,/!2'COOH,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Lysine;MW:146.19;EXA:1
+CAT:amino acid;EN:L-Lysine;MW:146.19;LV:1
:
<30,NH2,!wb,/!4'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Arginine;MW:174.21;EXA:1
+CAT:amino acid;EN:L-Arginine;MW:174.21;LV:1
:
<30,NH2,!wb,!COOH, at 2,!2`1,!2,NH!,?NH,!NH2
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:L-Hystidine;MW:155.16;EXA:1
+CAT:amino acid;EN:L-Hystidine;MW:155.16;LV:1
:
<30,NH2,!wb,!COOH, at 2,!2,|,?5,1'3=dl,3:N,5:NH
;
%==============================================================================
-CAT:amino acid;EN:L-DOPA;MW:197.19;EXA:1
+CAT:amino acid;EN:L-DOPA;MW:197.19;LV:1
:
<30,NH2,!wb,/!Ph'(4'5:/OH),!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:Ornithine;MW:132.16;EXA:1
+CAT:amino acid;EN:Ornithine;MW:132.16;LV:1
:
<30,NH2,!wb,/!3'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:Citrulline;MW:175.2;EXA:1
+CAT:amino acid;EN:Citrulline;MW:175.2;LV:1
:
<30,NH2,!wb,/!3'NH!'?O!'NH2,!COOH
;
%------------------------------------------------------------------------------
-CAT:amino acid;EN:GABA;MW:103.12;EXA:1
+CAT:amino acid;EN:GABA;MW:103.12;LV:1
:
<30,NH2,!4,COOH
;
%==============================================================================
-CAT:biological;EN:Citrate;MW:192.12;EXA:1
+CAT:biological;EN:Citrate;MW:192.12;LV:1
:
<30,COOH,!2,/COOH^30,/OH^-30,!2,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:cis-Aconitate;MW:174.11;EXA:1
+CAT:biological;EN:cis-Aconitate;MW:174.11;LV:1
:
<30,COOH,!2,/COOH,!d,60,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Isocitrate;MW:192.12;EXA:1
+CAT:biological;EN:Isocitrate;MW:192.12;LV:1
:
<30,COOH,!4,COOH,3:/COOH,4:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Oxalosuccinate;MW:190.11;EXA:1
+CAT:biological;EN:Oxalosuccinate;MW:190.11;LV:1
:
<30,COOH,!2,/COOH,!?O!,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:1
+CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;LV:1
:
<30,COOH,!3,?O!,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Succinate;MW:118.09;EXA:1
+CAT:biological;EN:Succinate;MW:118.09;LV:1
:
<30,COOH,!3,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Fumarate;MW:116.07;EXA:1
+CAT:biological;EN:Fumarate;MW:116.07;LV:1
:
<30,COOH,!!d,!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Malate;MW:134.09;EXA:1
+CAT:biological;EN:Malate;MW:134.09;LV:1
:
<30,COOH,!3,COOH,3:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Oxaloacetate;MW:132.07;EXA:1
+CAT:biological;EN:Oxaloacetate;MW:132.07;LV:1
:
<30,COOH,!,?O!2,COOH
;
%==============================================================================
-CAT:sugar;EN:Glucose 1;MW:180.16;EXA:1
+CAT:sugar;EN:Glucose 1;MW:180.16;LV:1
:
<30,?6,5:O,2:*/OH,1'3:/*OH,4:*/*OH,6:*/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Glucose 2;MW:180.16;EXA:1
+CAT:sugar;EN:Glucose 2;MW:180.16;LV:1
:
<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!?O!,H
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Glucose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Glucose;MW:180.16;LV:1
:
hexose_hp,#.5,1^$270'2^$90'3^$270'4^$270:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Fructose 1;MW:180.16;EXA:1
+CAT:sugar;EN:Fructose 1;MW:180.16;LV:1
:
<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,?O!2,OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Fructose 2;MW:180.16;EXA:1
+CAT:sugar;EN:Fructose 2;MW:180.16;LV:1
:
<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,*2'3:*/OH,4:/*!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Fluctose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Fluctose;MW:180.16;LV:1
:
Pyranose_hp,#.5,1^$270:/OH,2^$270'3^$90:/OH,1^$90'4^$270:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Galactose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Galactose;MW:180.16;LV:1
:
hexose_hp,#.5,1^$90'2^$90'3^$270'4^$270:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Mannose;MW:180.16;EXA:1
+CAT:sugar;EN:D-Mannose;MW:180.16;LV:1
:
hexose_hp,#.5,1^$270'2^$90'3^$90'4^$270:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:L-Fucose;MW:164.16;EXA:1
+CAT:sugar;EN:L-Fucose;MW:164.16;LV:1
:
hexose_hp,#.5,1^$270'2^$270'3^$90'4^$90:/OH,6^$270:?
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Ribose;MW:150.13;EXA:1
+CAT:sugar;EN:D-Ribose;MW:150.13;LV:1
:
Pyranose_hp,#.5,2^$270'3^$270'4^$90:/OH,1^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Deoxyribose;MW:134.13;EXA:1
+CAT:sugar;EN:D-Deoxyribose;MW:134.13;LV:1
:
Pyranose_hp,#.5,2^$270'4^$90:/OH,1^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:D-Glucosamine;MW:179.17;EXA:1
+CAT:sugar;EN:D-Glucosamine;MW:179.17;LV:1
:
hexose_hp,#.5,1^$270'2^$90'4^$270:/OH,3^$270:/NH2,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1
+CAT:sugar;EN:N-acetyl-Glucosamine;MW:221.21;LV:1
:
hexose_hp,#.5,1^$270'2^$90'4^$270:/OH,3^$270>lr:/NH!'?O!,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Glucuronic acid;MW:194.14;EXA:1
+CAT:sugar;EN:Glucuronic acid;MW:194.14;LV:1
:
hexose_hp,#.5,1^$270'2^$90'3^$270'4^$270:/OH,6^$90:/COOH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Maltose;MW:342.3;EXA:1
+CAT:sugar;EN:Maltose;MW:342.3;LV:1
:
hexose_hp,#.5,1^$270'2^$90'3^$270:/OH,6^$90:/!OH,##,
@4,$310~arc_lb`1,O,$50~arc_br`1,<$0,
@@ -308,7 +308,7 @@
|,hexose_hp,#.5,2^$90'3^$270'4^$270:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Sucrose;MW:342.3;EXA:9
+CAT:sugar;EN:Sucrose;MW:342.3;LV:9
:
hexose_hp,#.5,1^$270'2^$90'3^$270:/OH,6^$90:/!OH,##,
@4,$310~arc_lb`1,O,$50~arc_br`1,<$0,
@@ -316,7 +316,7 @@
#.5,2^$270'3^$90:/OH,1^$90'4^$270:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Lactose;MW:342.3;EXA:1
+CAT:sugar;EN:Lactose;MW:342.3;LV:1
:
hexose_hp,#.5,1^$90'2^$90'3^$270:/OH,6^$90:/!OH,##,
@4,$0~arc_ltr,O,$0~arc_lbr,
@@ -323,7 +323,7 @@
|,hexose_hp,#.5,2^$90'3^$270'4^$270:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Cellobiose;MW:342.3;EXA:1
+CAT:sugar;EN:Cellobiose;MW:342.3;LV:1
:
hexose_hp,#.5,1^$270'2^$90'3^$270:/OH,6^$90:/!OH,##,
@4,$0~arc_lbr,O,$0~arc_ltr,
@@ -330,7 +330,7 @@
|,hexose_hp,#.5,2^$90'3^$270'4^$270:/OH,6^$90:/!OH
;
%------------------------------------------------------------------------------
-CAT:sugar;EN:Trehalose;MW:342.3;EXA:1
+CAT:sugar;EN:Trehalose;MW:342.3;LV:1
:
hexose_hp,#.5,1^$270'2^$90'3^$270:/OH,6^$90:/!OH,##,
@4,@(1'0),|,hexose_hp,#.5,1^$270'2^$90'3^$270:/OH,6^$90:/!OH,##,
@@ -337,272 +337,272 @@
||, at 4,$323~arc_lb`3.25,O,&10~arc_br
;
%==============================================================================
-CAT:biological;EN:Geraniol;MW:154.25;EXA:1
+CAT:biological;EN:Geraniol;MW:154.25;LV:1
:
<30,!8,OH,2'6=dr,2'6:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Limonene;MW:136.24;EXA:1
+CAT:biological;EN:Limonene;MW:136.24;LV:1
:
<30,?6,2=dl,2:?,5:*/?!d
;
%------------------------------------------------------------------------------
-CAT:biological;EN:l-Menthol;MW:156.27;EXA:1
+CAT:biological;EN:l-Menthol;MW:156.27;LV:1
:
<30,?6,2:/*?!,5:?w,3:*/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Allicin;MW:162.28;EXA:1
+CAT:biological;EN:Allicin;MW:162.28;LV:1
:
<-30,!d,!2,S?O,!S,!2,!d
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzoic acid;MW:122.12;EXA:1
+CAT:biological;EN:Benzoic acid;MW:122.12;LV:1
:
<30,Ph,3:/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Gallic acid;MW:170.12;EXA:1
+CAT:biological;EN:Gallic acid;MW:170.12;LV:1
:
<30,Ph,3:/COOH,1'5'6:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Salicylic acid;MW:138.12;EXA:1
+CAT:biological;EN:Salicylic acid;MW:138.12;LV:1
:
<30,Ph,3:/COOH,4:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:1
+CAT:biological;EN:Cinnamic acid;MW:148.16;LV:1
:
<30,Ph,3:/!dr'!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:1
+CAT:biological;EN:Cinnamaldehyde;MW:132.16;LV:1
:
<30,Ph,3:/!dr'!CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1
+CAT:biological;EN:Caffeic acid;MW:180.16;LV:1
:
<30,Ph,1'6:/OH,3:/!d'!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Vanillin;MW:152.15;EXA:1
+CAT:biological;EN:Vanillin;MW:152.15;LV:1
:
<30,Ph,1:/OH,6:/O!,4:/CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:alfa-Terpinene;MW:136.24;EXA:1
+CAT:biological;EN:alfa-Terpinene;MW:136.24;LV:1
:
<30,?6,3:/?!,6:?,3'5=db
;
%------------------------------------------------------------------------------
-CAT:biological;EN:beta-Terpinene;MW:136.24;EXA:1
+CAT:biological;EN:beta-Terpinene;MW:136.24;LV:1
:
<30,?6,3:/?!,6:?d,3=db
;
%------------------------------------------------------------------------------
-CAT:biological;EN:gamma-Terpinene;MW:136.24;EXA:1
+CAT:biological;EN:gamma-Terpinene;MW:136.24;LV:1
:
<30,?6,3:/?!,6:?,3'6=db
;
%------------------------------------------------------------------------------
-CAT:biological;EN:delta-Terpinene;MW:136.24;EXA:1
+CAT:biological;EN:delta-Terpinene;MW:136.24;LV:1
:
<30,?6,3://?!,6:?,5=db
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Eugenol;MW:164.20;EXA:1
+CAT:biological;EN:Eugenol;MW:164.20;LV:1
:
<30,Ph,1:/OH,6:/O!,4:/!'!d
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Thymol;MW:150.22;EXA:1
+CAT:biological;EN:Thymol;MW:150.22;LV:1
:
<30,Ph,4:/OH,3:/?!,6:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Anisaldehyde;MW:136.15;EXA:1
+CAT:biological;EN:Anisaldehyde;MW:136.15;LV:1
:
<30,Ph,4:/CHO,1:/O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzaldehyde;MW:106.12;EXA:1
+CAT:biological;EN:Benzaldehyde;MW:106.12;LV:1
:
<30,Ph,4:/CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:gamma-Nonalactone;MW:156.23;EXA:1
+CAT:biological;EN:gamma-Nonalactone;MW:156.23;LV:1
:
<18,?5,2:O,1:?O,3^-12:/!4
;
%------------------------------------------------------------------------------
-CAT:biological;EN:gamma-Undecalactone;MW:184.27;EXA:1
+CAT:biological;EN:gamma-Undecalactone;MW:184.27;LV:1
:
<18,?5,2:O,1:?O,3^-12:/!6
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Muscone;MW:238.40;EXA:1
+CAT:biological;EN:Muscone;MW:238.40;LV:1
:
<-72,#1,60,-48,60,60,-48,60,60,-48,60,60,-48,60,60,-48,##,&1,9:?O,7:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:alfa-Pinene;MW:136.24;EXA:1
+CAT:biological;EN:alfa-Pinene;MW:136.24;LV:1
:
<30,?6,3:??,5:?,5=db, at 2,180~zf`1,&4~zb
;
%------------------------------------------------------------------------------
-CAT:biological;EN:beta-Pinene;MW:136.24;EXA:1
+CAT:biological;EN:beta-Pinene;MW:136.24;LV:1
:
<30,?6,3:??,5:?d, at 2,180~zf`1,&4~zb
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Neral;MW:152.24;EXA:1
+CAT:biological;EN:Neral;MW:152.24;LV:1
:
<30,!?,!d,!3,?,!d,-60,CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Geranial;MW:152.24;EXA:1
+CAT:biological;EN:Geranial;MW:152.24;LV:1
:
<30,!?,!d,!3,?,!d,!,CHO
;
%------------------------------------------------------------------------------
-CAT:biological;EN:p-Cymene;MW:134.21;EXA:1
+CAT:biological;EN:p-Cymene;MW:134.21;LV:1
:
<30,Ph,4:/?!,1:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzyl-acetate;MW:150.18;EXA:1
+CAT:biological;EN:Benzyl-acetate;MW:150.18;LV:1
:
<30,Ph,4:/!O!'?O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Benzyl-benzoate;MW:212.25;EXA:1
+CAT:biological;EN:Benzyl-benzoate;MW:212.25;LV:1
:
<30,Ph, at 4,!?O!,O!,!,Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Stearic acid;MW:284.48;EXA:1
+CAT:biological;EN:Stearic acid;MW:284.48;LV:1
:
<30,!17,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Linoleic acid;MW:280.45;EXA:1
+CAT:biological;EN:Linoleic acid;MW:280.45;LV:1
:
<30,!5,-30,-30,!,-30,-30,!7,COOH,6'9=dr
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Sphingosine;MW:299.50;EXA:1
+CAT:biological;EN:Sphingosine;MW:299.50;LV:1
:
<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Tocopherol;MW:430.717;EXA:1
+CAT:biological;EN:Tocopherol;MW:430.717;LV:1
:
<30,Ph,3=?6,7:O,1'2'5:?,8:?z^60,6:/OH, at 8,!,|,!12,4'8:?z,12:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Thiamine;MW:265.35;EXA:1
+CAT:biological;EN:Thiamine;MW:265.35;LV:1
:
<30,Ph,4:/NH2, at 3,!`1,!,<-12,?5,-1'-4=dl,1'5'8:N,11:S,6'9:?,
-3^-12:/!2'OH,8:p_^72
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Riboflavin;MW:376.37;EXA:1
+CAT:biological;EN:Riboflavin;MW:376.37;LV:1
:
<30,Ph,3'9=?6,8'16=dl,7'10'14:N,12:NH,11'13:?O,1'6:?,
@10,!`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Nicotinic acid;MW:123.11;EXA:1
+CAT:biological;EN:Nicotinic acid;MW:123.11;LV:1
:
<30,Ph,2:N,4:/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Nicotinamide;MW:122.12;EXA:1
+CAT:biological;EN:Nicotinamide;MW:122.12;LV:1
:
<30,Ph,2:N,4:/?O'!NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Pantothenic acid;MW:219.23;EXA:1
+CAT:biological;EN:Pantothenic acid;MW:219.23;LV:1
:
<30,OH,!8,COOH,3:??,4^35:/*H,4^-20:*/OH,5:?O,6:NH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Pyridoxine;MW:169.18;EXA:1
+CAT:biological;EN:Pyridoxine;MW:169.18;LV:1
:
<30,Ph,2:N,3:?,4:/OH,5'6:/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Biotin;MW:244.31;EXA:1
+CAT:biological;EN:Biotin;MW:244.31;LV:1
:
<18,?5,4=?5,2:S,6'8:NH,7:?O,4^-54'5^54:*/H,3^-12:/*!4'COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Folic acid;MW:441.3975;EXA:1
+CAT:biological;EN:Folic acid;MW:441.3975;LV:1
:
<30,?6,3=Ph2,1=dl,2'7'10:N,6:NH,5:?O,1:/NH2,
@9,!,!NH!,Ph, at -3,!?O,!NH!,/*COOH,!3,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Carotene;MW:536.8726;EXA:1
+CAT:biological;EN:Carotene;MW:536.8726;LV:1
:
<30,?6, at 4,!19,?6,8'10'12'14'16'18'20'22'24=dr,5'9'13'18'22'-5:?,4'-6=dl,3'-1:??
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Adrenalin;MW:183.21;EXA:1
+CAT:biological;EN:Adrenalin;MW:183.21;LV:1
:
<30,Ph,1'6:/OH, at 4,!,*/OH,!2,NH!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Caffeine;MW:194.194;EXA:1
+CAT:biological;EN:Caffeine;MW:194.194;LV:1
:
<30,?6,3=dl,1'5:?O,-4=?5,-3=dl,7:N,2'6'9:N?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Nicotine;MW:162.23;EXA:1
+CAT:biological;EN:Nicotine;MW:162.23;LV:1
:
<30,Ph,2:N,4:/?5'(2:N?)
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Capsaicin;MW:305.418;EXA:1
+CAT:biological;EN:Capsaicin;MW:305.418;LV:1
:
<30,Ph,1:/OH,6:/O!, at 4,!,!NH!,?O,!7,?!,-3=dl
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:1
+CAT:biological;EN:Gibberellin A3;MW:346.379;LV:1
:
<18,?5,3=?7,5=#1.2'?6, at 8,160`1.3,&3,13=dl,6=wf,8=wb,
@5,40~zf`1,O,50,?O^180,&14~zb,2:/COOH,7:?d,*8'13:*/OH,14:?w,1'4:*/H^60
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cholesterol;MW:386.664;EXA:1
+CAT:biological;EN:Cholesterol;MW:386.664;LV:1
:
<30,?6,-4'-2=?6,-4=?5,7=dl,
1:*/OH,4'12:?w^60,*9^60'10^180'11^-60'-1^-60:/*H, at -1,17,?z,!4,?!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Resveratrol;MW:228.24;EXA:1
+CAT:biological;EN:Resveratrol;MW:228.24;LV:1
:
<30,Ph, at 4,!,!d!,Ph,2'6'-3:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Glutathione;MW:307.33;EXA:1
+CAT:biological;EN:Glutathione;MW:307.33;LV:1
:
<-30,COOH,!,/*NH2,!3,?O,!NH!,*/!SH,!?O!,NH,!2,COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Trenbolone;MW:270.37;EXA:1
+CAT:biological;EN:Trenbolone;MW:270.37;LV:1
:
<30,?6,3'10=?6,13=?5,2'11'15=dl,1:?O,12:?w^60,-1:/*OH,9^60'*11^-60:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Luciferin;MW:280.33;EXA:1
+CAT:biological;EN:Luciferin;MW:280.33;LV:1
:
<30,Ph,3=?5, at 8,!,?5,9'16=dl,9'14:N,7'11:S,1:/OH,-2:*/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Chlorophyll a;MW:893.509;EXA:9
+CAT:biological;EN:Chlorophyll a;MW:893.509;LV:9
:
<-36,?5, at 3,!`1,54`1,?5, at -2,!`1,54`1,?5,
@-2,!`1,54`1,?5, at -2,!`1,&5, at 6,22`1,70`1,&8,
@@ -611,78 +611,78 @@
@2,-6~wf,!2,?O!,O!2,!d,|,!13,1'5'9'13:?
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Alizarin;MW:240.21;EXA:1
+CAT:biological;EN:Alizarin;MW:240.21;LV:1
:
<30,Ph,3=?6,-3=Ph2,7'10:?O,13'14:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Indigo;MW:262.26;EXA:1
+CAT:biological;EN:Indigo;MW:262.26;LV:1
:
<30,Ph,3=?5, at -2,!d,?5,-3=Ph2,7'14:NH,9'11:?O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1
+CAT:biological;EN:6,6'-dibromoindigo;MW:420.0549;LV:1
:
<30,Ph,3=?5, at -2,!d,?5,-3=Ph2,7'14:NH,9'11:?O,1'-2:/Br
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Carminic Acid;MW:492.39;EXA:1
+CAT:biological;EN:Carminic Acid;MW:492.39;LV:1
:
<30,Ph,3=?6,-3=Ph2,7'10:?O,2'5'6'13:/OH,11:?,12:/COOH,
@1,!~wb`1,?6,-5:O,-1'*-2'-3:/*OH,-4:*/!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Curcumin;MW:368.38;EXA:1
+CAT:biological;EN:Curcumin;MW:368.38;LV:1
:
<30,Ph, at 3,!8,Ph,8'13=dr,9'11:?O,6'-3:/OH,5'-4:/O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Berberine;MW:336.36;EXA:1
+CAT:biological;EN:Berberine;MW:336.36;LV:1
:
<30,Ph,3=Ph,-3=?6,-2=Ph2,-3=?5,8:N,8:p_^60,-1'-3:O,1>vt'2:/!OH
;
%==============================================================================
-CAT:biological;EN:Apigenin;MW:270.24;EXA:1
+CAT:biological;EN:Apigenin;MW:270.24;LV:1
:
<30,Ph,2'6:/OH,3=?6,9=dl,10:O,7:?O, at 9,!Ph,-3:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Luteolin;MW:286.24;EXA:1
+CAT:biological;EN:Luteolin;MW:286.24;LV:1
:
<30,Ph,2'6:/OH,3=?6,9=dl,10:O,7:?O, at 9,!Ph,-2'-3:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Flavone;MW:222.24;EXA:1
+CAT:biological;EN:Flavone;MW:222.24;LV:1
:
<30,Ph,3=?6,9=dl,10:O,7:?O,9:/Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Isoflavone;MW:222.24;EXA:1
+CAT:biological;EN:Isoflavone;MW:222.24;LV:1
:
<30,Ph,3=?6,9=dl,10:O,7:?O,8:/Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Flavanone;MW:224.25;EXA:1
+CAT:biological;EN:Flavanone;MW:224.25;LV:1
:
<30,Ph,3=?6,10:O,7:?O,9:/Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Flavonol;MW:238.24;EXA:1
+CAT:biological;EN:Flavonol;MW:238.24;LV:1
:
<30,Ph,3=?6,9=dl,10:O,7:?O,8:/OH,9:/Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cianidanol;MW:290.27;EXA:1
+CAT:biological;EN:Cianidanol;MW:290.27;LV:1
:
<30,Ph,3=?6, at 8,!w,Ph,7:O,1'5'9~zf'13'14:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Quercetin;MW:302.24;EXA:1
+CAT:biological;EN:Quercetin;MW:302.24;LV:1
:
<30,Ph,3=?6, at 9,!Ph,9=dl,10:O,7:?O,2'6'8'13'14:/OH
;
%==============================================================================
-CAT:biological;EN:Limonin;MW:470.518;EXA:1
+CAT:biological;EN:Limonin;MW:470.518;LV:1
:
<30,?6,-3'-4=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,13'15'17'20:O,
3'12'21:?O,4'*8:?w^60,18:??,1^60'5^180'16^60:/*H,
@@ -689,100 +689,100 @@
@14,!z,|,?5,1'4=dl,3:O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Cromolyn;MW:468.37;EXA:1
+CAT:biological;EN:Cromolyn;MW:468.37;LV:1
:
<30,Ph,|,-1=?6,3=dl,1:O,4:?O,2:/COOH,
@$2,!,O!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1:?O,3:/COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Emetine;MW:480.649;EXA:1
+CAT:biological;EN:Emetine;MW:480.649;LV:1
:
<30,Ph,-4'-4=?6,8:N,1'6:/O!,-2:/*!,7'12:/*H^-60,
@-3,!,!zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,2'4=dl,-2'-3:/O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Acronycine;MW:321.376;EXA:1
+CAT:biological;EN:Acronycine;MW:321.376;LV:1
:
<30,Ph,|,-4=?6,1:N?,4:?O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:??
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Piperine;MW:285.343;EXA:1
+CAT:biological;EN:Piperine;MW:285.343;LV:1
:
<30,Ph,-1=?5,-1'-3:O, at 4,!!d,!!d,!?O!,?6,-6:N
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Febrifugine;MW:301.34;EXA:1
+CAT:biological;EN:Febrifugine;MW:301.34;LV:1
:
<30,Ph,3=?6,8=dl, at 9,!3,!zb,?6,7'9:N,-5:NH,10'12:?O,-1:*/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Hypericin;MW:504.44;EXA:1
+CAT:biological;EN:Hypericin;MW:504.44;LV:1
:
<30,Ph,-4'-3'11--4'16---17'19'23---24'22--29=?6,
12'14'16'17'*22'24'26'28'33'35=dl,7'25:?O,13'26:?,2'6'11'21'23'28:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Camphor;MW:152.23;EXA:1
+CAT:biological;EN:Camphor;MW:152.23;LV:1
:
#1,15,-30,90,90,30,##,&1, at 2,0~si_`1.6,&5,-1^45'-1^-65'5^-45:?,4:?O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Sparteine;MW:234.3803;EXA:1
+CAT:biological;EN:Sparteine;MW:234.3803;LV:1
:
<30,?6,3=?6,9=wf,10=wb, at 8,#1,60,60,N,60,##,&10,-3=?6,3:N,4^60'*11^-60:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Mitomycine C;MW:334.332;EXA:1
+CAT:biological;EN:Mitomycine C;MW:334.332;LV:1
:
<30,?6,3'6=dl,2'5:?O,1:?,-4=?5,-3:N,
6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,!2,O,60,?O!,NH2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:1
+CAT:biological;EN:Podophyllotoxin;MW:414.41;LV:1
:
<0,?5,2'5:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3:?O,
@10,!z,Ph,-2'-3'-4:/O!,13:/*OH,11^-60'*12^60:*/H
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Warfarin;MW:308.333;EXA:1
+CAT:biological;EN:Warfarin;MW:308.333;LV:1
:
<30,Ph,3=?6,8=dl,10:O,7:/OH,9:?O, at 8,!,/Ph`1,60,!,?O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Genistein;MW:270.24;EXA:1
+CAT:biological;EN:Genistein;MW:270.24;LV:1
:
<30,Ph,3=?6,9=dl,10:O,2'6:/OH,7:?O,8:/Ph'(-3:/OH)
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Baicalein;MW:270.24;EXA:1
+CAT:biological;EN:Baicalein;MW:270.24;LV:1
:
<30,Ph,3=?6,9=dl,10:O,1'2'6:/OH,7:?O,8:/Ph
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Reserpine;MW:608.688;EXA:1
+CAT:biological;EN:Reserpine;MW:608.688;LV:1
:
<54,Ph,3=?5,-2'-4'-3=?6,9=dl,11:N,7:NH,*10^-60'15^-60'16^60:/*H,
@20,!w,O!,?O,!Ph,-2'-3'-4'1'19~zf>rl:/O!,18:*/?O!'O!>lr
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Rotenone;MW:394.423;EXA:1
+CAT:biological;EN:Rotenone;MW:394.423;LV:1
:
<-60,?5,-3'-2'-3'-4=?6,*3'7'9'*17'-2'-4=dl,
2'13'16:O,10:?O,11^-60'12^60:*/H,-2'-3:/O!,1:*/?!d
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Pyrethrin I;MW:328.452;EXA:1
+CAT:biological;EN:Pyrethrin I;MW:328.452;LV:1
:
<30,?3,3^35'*3^-35:?w, at 1,!w,!d,?!,
@2,!z,?O!O,-36~zb,|,?5,-2=dl,-1:?,-3:?O, at -2,!5,-1'-3=dl
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Oseltamivir;MW:312.40;EXA:1
+CAT:biological;EN:Oseltamivir;MW:312.40;LV:1
:
<30,?6,3=dl,6:*/NH2, at 1,!z,NH!,?O!, at 2,!w,O!,/!,!2,4:/?O!'O!2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Paclitaxel;MW:853.918;EXA:9
+CAT:biological;EN:Paclitaxel;MW:853.918;LV:9
:
?6,5=dl, at 3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
4:??,6:?,3^-60'15:*/OH,8^-60:/*H,9^60:?w,10:?O,
@@ -790,65 +790,65 @@
@7,!z,O,-45,?O,60,Ph,11>rl'*12^-15>lr:*/O!'?O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Mevastatin;MW:390.52;EXA:1
+CAT:biological;EN:Mevastatin;MW:390.52;LV:1
:
<30,?6,2=dl,4^60:*/H,-4=?6,-4=dl,9:?w,
@10,!w,!,60~wb,?6,6:O,-2:?O,-4:/*OH, at 5,!z,O,60,?O!,?w,!2
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Sesamine;MW:354.35;EXA:1
+CAT:biological;EN:Sesamine;MW:354.35;LV:1
:
<54,?5,1=?5,4'7:O,1^-54'2^54:*/H,5'8:*/Ph'(4=?5)'(7'9:O)^-12
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Morphine;MW:285.343;EXA:1
+CAT:biological;EN:Morphine;MW:285.343;LV:1
:
<30,Ph,2'-4=?6,1---12=?5,-1:O,-1=zb,
@7,60~wf`0.75,70~si_`1.3,45,N?,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Quinine;MW:324.424;EXA:1
+CAT:biological;EN:Quinine;MW:324.424;LV:1
:
<30,Ph,3=Ph,7:N,6:/O!,
@10,!,*/OH,/*H^-60,!,|,?6,2:N,1^60:*/H,4:*/!d, at 2,165~zf,60,&5~zb
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Atoropin;MW:289.375;EXA:1
+CAT:biological;EN:Atoropin;MW:289.375;LV:1
:
<30,O!,?O!2,Ph, at 1,-60~zb,?7`1.1, at -2,190~wf`1.25,N?,&-5~wb,$3:/!OH~wv
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Colchicine;MW:399.443;EXA:1
+CAT:biological;EN:Colchicine;MW:399.443;LV:1
:
<30,Ph,1'2'6:/O!,-4'-5=?7,-1'-4'-6=dl,-2:?O,-3:/O!,9:/NH!'?O!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Lycorine;MW:287.315;EXA:1
+CAT:biological;EN:Lycorine;MW:287.315;LV:1
:
<30,Ph,-4'-2=?6,6'9--12=?5,13=dl,8:N,15'17:O,*9^180'10^60:*/H,13'*14:*/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Ibotenic acid;MW:158.113;EXA:1
+CAT:biological;EN:Ibotenic acid;MW:158.113;LV:1
:
<18,?5,4=dl,3:O,2:NH,1:?O,4^-24:/?NH2'!COOH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Illudin S;MW:264.3;EXA:1
+CAT:biological;EN:Illudin S;MW:264.3;LV:1
:
<30,?6,3=?5, at 6,?3,4'7=dl,2:?O,5:?,1'8:?w^35,*1^-35'9:*/OH,8^-35:/*!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Muscarine;MW:174.26;EXA:1
+CAT:biological;EN:Muscarine;MW:174.26;LV:1
:
<18,?5,2:O,1:?w,5:/*OH, at 3,!w,48,N,??,p_^180,!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Psilocybin;MW:284.248;EXA:1
+CAT:biological;EN:Psilocybin;MW:284.248;LV:1
:
<30,Ph,3=?5,8=dl,9:NH, at 2,!O,-60,P,?O^-45,/OH^45,90,OH,7:/!2'N?!>lr
;
%------------------------------------------------------------------------------
-CAT:marine toxine;EN:Tetrodotoxine;MW:319.27;EXA:9
+CAT:marine toxine;EN:Tetrodotoxine;MW:319.27;LV:9
:
#1,<60,-90,60,-30`1.15,150,60,&1, at 3,-135,60,-30`1.15,150,&4,
@10,!O,60`1.33,60,&$3~si_, at 8,-15~si_,O,&12,##,
@@ -855,181 +855,181 @@
@9,45,-60,OH,1^120:?NH,5~zf^-15'7'9^-75'12'13~zf:/OH,2:NH,6^180:NH
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Aflatoxin B1;MW:312.27;EXA:1
+CAT:mycotoxin;EN:Aflatoxin B1;MW:312.27;LV:1
:
<30,Ph,6=?6,-2'4'-2=?5,-2'10=dl,7'14'17:O,2:/O!,8'11:?O,15^-54'16^54:*/H
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Aflatoxin B2;MW:314.3;EXA:1
+CAT:mycotoxin;EN:Aflatoxin B2;MW:314.3;LV:1
:
<30,Ph,6=?6,-2'4'-2=?5,10=dl,7'14'17:O,2:/O!,8'11:?O,15^-54'16^54:*/H
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Aflatoxin G1;MW:328.27;EXA:1
+CAT:mycotoxin;EN:Aflatoxin G1;MW:328.27;LV:1
:
<30,Ph,6'-2=?6,4'-2=?5,-2'10=dl,7'12'15'18:O,2:/O!,8'11:?O,16^-54'17^54:*/H
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Aflatoxin G2;MW:330.29;EXA:1
+CAT:mycotoxin;EN:Aflatoxin G2;MW:330.29;LV:1
:
<30,Ph,6'-2=?6,4'-2=?5,10=dl,7'12'15'18:O,2:/O!,8'11:?O,16^-54'17^54:*/H
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Aflatoxin M1;MW:328.3;EXA:1
+CAT:mycotoxin;EN:Aflatoxin M1;MW:328.3;LV:1
:
<30,Ph,6=?6,-2'4'-2=?5,-2'10=dl,7'14'17:O,2:/O!,8'11:?O,15^-54:*/H,16^54:*/OH
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Aflatoxin M2;MW:330.29;EXA:1
+CAT:mycotoxin;EN:Aflatoxin M2;MW:330.29;LV:1
:
<30,Ph,6=?6,-2'4'-2=?5,10=dl,7'14'17:O,2:/O!,8'11:?O,15^-54:*/H,16^54:*/OH
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Ochratoxin A;MW:403.813;EXA:1
+CAT:mycotoxin;EN:Ochratoxin A;MW:403.813;LV:1
:
<30,Ph, at 4,!2,/*COOH,!`1.2,NH,!`1.2,?O!,Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:?w,-4:?O
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Deoxynivalenol;MW:296.32;EXA:1
+CAT:mycotoxin;EN:Deoxynivalenol;MW:296.32;LV:1
:
<30,?6,3=?6,5=dl,1:?O,6:?,-1:O,*4^60'-2:*/H,7^30:?w, at 7,72`.9,80`1.3,&9,
@8,?3,-3=wf_,-1=si_,-1:O,2'12^18:/*OH,3^-60`1:/*!OH
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Patulin;MW:154.12;EXA:1
+CAT:mycotoxin;EN:Patulin;MW:154.12;LV:1
:
<30,?6,3=?5,2'10=dl,6'7:O,5:/OH,8:?O
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Citrinin;MW:250.247;EXA:1
+CAT:mycotoxin;EN:Citrinin;MW:250.247;LV:1
:
<30,?6,3=?6,2'5'11=dl,9:O,1:?O,2:?,7'*8:?w,5:/OH,6:/COOH
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Zearalenone;MW:318.364;EXA:1
+CAT:mycotoxin;EN:Zearalenone;MW:318.364;LV:1
:
<30,Ph, at 3,#1,!6,60,60,!4,&4,##,1'5'8=dl,17:O,16:?w,1'5:/OH,12'18:?O
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Fumonisin B1;MW:721.83;EXA:1
+CAT:mycotoxin;EN:Fumonisin B1;MW:721.83;LV:1
:
<30,!19, at 6,!w,O!,?O!2,/COOH,!2,COOH, at 7,!z`1.2,O!,?O!2,/COOH,!2,COOH,
5'9:?z,11'16'*18:*/OH,19:/*NH2
;
%------------------------------------------------------------------------------
-CAT:mycotoxin;EN:Puberulic acid;MW:198.13;EXA:1
+CAT:mycotoxin;EN:Puberulic acid;MW:198.13;LV:1
:
<38.5,?7,2'4'7=db,3:/COOH,1'5'7:/OH,6:?O
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Dicumarol;MW:336.295;EXA:1
+CAT:biological;EN:Dicumarol;MW:336.295;LV:1
:
<30,Ph,3=?6, at 8,!`1.5,!`1.5,?6,-4=Ph2,8'14=db,10'16:O,9'17:?O,7'13:/OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Dihydroxybergamotin;MW:372.4;EXA:1
+CAT:biological;EN:Dihydroxybergamotin;MW:372.4;LV:1
:
<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O, at 5,!O,!2,!d,?,!3,/OH,!??,!OH
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Bergamotin;MW:338.40;EXA:1
+CAT:biological;EN:Bergamotin;MW:338.40;LV:1
:
<30,Ph,3=?6,6=?5,10'13=db,7'13:O,8:?O, at 5,!O,!2,!d,?,!3,!d,?!
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Alkannin;MW:288.29;EXA:1
+CAT:biological;EN:Alkannin;MW:288.29;LV:1
:
<30,Ph,3=?6,9=db,2'5:/OH,7'10:?O, at 8,!,/*OH,!2,!d,?!
;
%==============================================================================
-CAT:synthetic;EN:Benzene;MW:78.11;EXA:1
+CAT:synthetic;EN:Benzene;MW:78.11;LV:1
:
<30,Ph
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Phenol;MW:94.11;EXA:1
+CAT:synthetic;EN:Phenol;MW:94.11;LV:1
:
<30,Ph,3:/OH
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Aniline;MW:93.13;EXA:1
+CAT:synthetic;EN:Aniline;MW:93.13;LV:1
:
<30,Ph,3:/NH2
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Picric acid;MW:229.10;EXA:1
+CAT:synthetic;EN:Picric acid;MW:229.10;LV:1
:
<30,Ph,1'3'5:/NO2,2:/OH
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1
+CAT:synthetic;EN:Hexaphenylbenzene;MW:534.6876;LV:1
:
<30,Ph,1'2'3'4'5'6:/Ph
;
%==============================================================================
-CAT:aromatic;EN:Naphthalene;MW:128.17;EXA:1
+CAT:aromatic;EN:Naphthalene;MW:128.17;LV:1
:
<30,Ph,3=Ph
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Anthracene;MW:178.23;EXA:1
+CAT:aromatic;EN:Anthracene;MW:178.23;LV:1
:
<30,Ph,3'6=Ph
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Phenanthrene;MW:178.23;EXA:1
+CAT:aromatic;EN:Phenanthrene;MW:178.23;LV:1
:
<30,Ph,4'6=Ph
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Naphthacene;MW:228.3;EXA:1
+CAT:aromatic;EN:Naphthacene;MW:228.3;LV:1
:
<30,Ph,6'3'-3=Ph
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Chrysene;MW:228.3;EXA:1
+CAT:aromatic;EN:Chrysene;MW:228.3;LV:1
:
<30,Ph2,6'4'-4=Ph
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Pyrene;MW:202.25;EXA:1
+CAT:aromatic;EN:Pyrene;MW:202.25;LV:1
:
<30,Ph2,6'4=Ph,16---7=?6,-2=dl
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Coronene;MW:300.35;EXA:1
+CAT:aromatic;EN:Coronene;MW:300.35;LV:1
:
<30,Ph,1'11--2'15--3'19--4'23--5'27---7=?6,9'12'14'17'20'22'25'28'30=dl
;
%------------------------------------------------------------------------------
-CAT:aromatic;EN:Kekulene;MW:600.7;EXA:1
+CAT:aromatic;EN:Kekulene;MW:600.7;LV:1
:
<30,?6,3'-3'-2'-3'-2'-3'-2'-3'-2'-3'-2----5'5---- -4=?6,
1'*5'7'9'11'13'17'19'21'23'27'29'31'33'37'39'41'43'47'49'51'53'57'60=dl
;
%==============================================================================
-CAT:synthetic;EN:12-Crown-4;MW:176.21;EXA:1
+CAT:synthetic;EN:12-Crown-4;MW:176.21;LV:1
:
<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:15-Crown-5;MW:220.26;EXA:1
+CAT:synthetic;EN:15-Crown-5;MW:220.26;LV:1
:
<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:18-Crown-6;MW:264.32;EXA:1
+CAT:synthetic;EN:18-Crown-6;MW:264.32;LV:1
:
<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1
;
%==============================================================================
-CAT:synthetic;EN:Porphyrin;MW:310.4;EXA:1
+CAT:synthetic;EN:Porphyrin;MW:310.4;LV:1
:
<9,#1,?5, at 3,!,54,?5, at -2,!,54,?5, at -2,!,54,?5, at -2,!,&5,##,
1'4'6'8'10'14'16'18'21'23'27=dl,4'17:N,11'23:NH
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Sulflower;MW:448.69;EXA:1
+CAT:synthetic;EN:Sulflower;MW:448.69;LV:1
:
<67.5,?8,1'3'5'7=?5, at 11,30`1.15,&12, at 14,30`1.15,&15,
@17,30`1.15,&18, at 20,30`1.15,&9,9'12'13'16'17'20'21'24=dl,
@@ -1036,198 +1036,198 @@
10'13'16'19'21'22'23'24:S
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1
+CAT:synthetic;EN:Arsphenamine x5;MW:915.2;LV:1
:
<18,?5,1'2'3'4'5:As,1'2'3'4'5:/Ph'(3:/NH2)'(4:/OH)
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Melamine;MW:126.12;EXA:1
+CAT:synthetic;EN:Melamine;MW:126.12;LV:1
:
<30,Ph,2'4'6:N,1'3'5:/NH2
;
%==============================================================================
-CAT:pigment;EN:Tartrazine;MW:534.3;EXA:1
+CAT:pigment;EN:Tartrazine;MW:534.3;LV:1
:
<30,Ph,1:/SO3Na, at 4,!N,!d,N!,<-12,?5,-2'-5=dl,-2'-3:N,-1:/COONa,-4:/OH,
-3:/Ph'(4:/SO3Na)
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Disperse yellow 3;MW:269.30;EXA:1
+CAT:pigment;EN:Disperse yellow 3;MW:269.30;LV:1
:
<30,Ph,2:?,5:/OH, at 4,!N,!d,N,!Ph,-3:/NH!'?O!
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Disperse orenge 30;MW:450.27;EXA:1
+CAT:pigment;EN:Disperse orenge 30;MW:450.27;LV:1
:
<30,Ph,1:/NO2,3'5:/Cl, at 4,!N,!d,N,!Ph, at -3,!N,/!2'CN,!3,?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Disperse red 65;MW:371.82;EXA:1
+CAT:pigment;EN:Disperse red 65;MW:371.82;LV:1
:
<30,Ph,1:/NO2,3:/Cl, at 4,!N,!d,N,!Ph,-1:?, at -3,!N,/!2'CN,!2
;
%------------------------------------------------------------------------------
-CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1
+CAT:synthetic;EN:Erythrosine;MW:835.9;LV:1
:
<30,Ph,3'9=?6,8'13'16=dl,10:O,-2:?O,1'5'12'14:/I, at 7,!Ph,-1:/COOH,6:/OH
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Sudan red 1;MW:248.28;EXA:1
+CAT:pigment;EN:Sudan red 1;MW:248.28;LV:1
:
<30,Ph,1=Ph,4:/OH, at 3,!N,!d,N,!Ph
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Basic blue 1;MW:319.86;EXA:1
+CAT:pigment;EN:Basic blue 1;MW:319.86;LV:1
:
<30,Ph,3=Ph,6=Ph,2:S,5:N,8'13:/N?!,2:p_, at 2,@(3.5'1.5),Cl,n_^15
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Disperse red 11;MW:268.274;EXA:1
+CAT:pigment;EN:Disperse red 11;MW:268.274;LV:1
:
<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,-2:/O!
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Disperse red 60;MW:331.326;EXA:1
+CAT:pigment;EN:Disperse red 60;MW:331.326;LV:1
:
<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,-2:/O!'Ph
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Disperse violet 26;MW:422.438;EXA:1
+CAT:pigment;EN:Disperse violet 26;MW:422.438;LV:1
:
<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,-2>-30'-3>30:/O!'Ph
;
%------------------------------------------------------------------------------
-CAT:pigment;EN:Vat blue 1;MW:262.27;EXA:1
+CAT:pigment;EN:Vat blue 1;MW:262.27;LV:1
:
<30,Ph,3=?5, at 8,!d,?5,-3=dr,-3=Ph,7'14:NH,9'11:?O
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFBA;LN:Perfluoro-n-butanoic acid;MW:214.04;LOGP:2.2;EXA:2
+CAT:pfas;EN:PFBA;LN:Perfluoro-n-butanoic acid;MW:214.04;LOGP:2.2;LV:2
:
!3>0,?O,-60,OH,1_3'1^-90:/F,1_3:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFPeA;LN:Perfluoro-n-pentanoic acid;MW:264.05;LOGP:2.9;EXA:2
+CAT:pfas;EN:PFPeA;LN:Perfluoro-n-pentanoic acid;MW:264.05;LOGP:2.9;LV:2
:
!4>0,?O,-60,OH,1_4'1^-90:/F,1_4:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFHxA;LN:Perfluoro-n-hexanoic acid;MW:314.05;LOGP:3.6;EXA:2
+CAT:pfas;EN:PFHxA;LN:Perfluoro-n-hexanoic acid;MW:314.05;LOGP:3.6;LV:2
:
!5>0,?O,-60,OH,1_5'1^-90:/F,1_5:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFHpA;LN:Perfluoro-n-heptanoic acid;MW:364.06;LOGP:4.3;EXA:2
+CAT:pfas;EN:PFHpA;LN:Perfluoro-n-heptanoic acid;MW:364.06;LOGP:4.3;LV:2
:
!6>0,?O,-60,OH,1_6'1^-90:/F,1_6:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFOA;LN:Perfluoro-n-octanoic acid;MW:414.07;LOGP:4.9;EXA:2
+CAT:pfas;EN:PFOA;LN:Perfluoro-n-octanoic acid;MW:414.07;LOGP:4.9;LV:2
:
!7>0,?O,-60,OH,1_7'1^-90:/F,1_7:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFNA;LN:Perfluoro-n-nonanoic acid;MW:464.08;LOGP:5.6;EXA:2
+CAT:pfas;EN:PFNA;LN:Perfluoro-n-nonanoic acid;MW:464.08;LOGP:5.6;LV:2
:
!8>0,?O,-60,OH,1_8'1^-90:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFDA;LN:Perfluoro-n-decanoic acid;MW:514.08;LOGP:6.3;EXA:2
+CAT:pfas;EN:PFDA;LN:Perfluoro-n-decanoic acid;MW:514.08;LOGP:6.3;LV:2
:
!9>0,?O,-60,OH,1_9'1^-90:/F,1_9:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFUdA;LN:Perfluoro-n-undecanoic acid;MW:564.09;LOGP:6.9;EXA:2
+CAT:pfas;EN:PFUdA;LN:Perfluoro-n-undecanoic acid;MW:564.09;LOGP:6.9;LV:2
:
!10>0,?O,-60,OH,1_10'1^-90:/F,1_10:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFDoA;LN:Perfluoro-n-dodecanoic acid;MW:614.1;LOGP:7.6;EXA:2
+CAT:pfas;EN:PFDoA;LN:Perfluoro-n-dodecanoic acid;MW:614.1;LOGP:7.6;LV:2
:
!11>0,?O,-60,OH,1_11'1^-90:/F,1_11:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFTrDA;LN:Perfluoro-n-tridecanoic acid;MW:664.1;LOGP:8.3;EXA:2
+CAT:pfas;EN:PFTrDA;LN:Perfluoro-n-tridecanoic acid;MW:664.1;LOGP:8.3;LV:2
:
!12>0,?O,-60,OH,1_12'1^-90:/F,1_12:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFTeDA;LN:Perfluoro-n-tetradecanoic acid;MW:714.11;LOGP:9;EXA:2
+CAT:pfas;EN:PFTeDA;LN:Perfluoro-n-tetradecanoic acid;MW:714.11;LOGP:9;LV:2
:
!13>0,?O,-60,OH,1_13'1^-90:/F,1_13:/F^180
;
%------------------------------------------------------------------------------
CAT:pfas;EN:HFPO-DA(GenX);LOGP:3.6;
-LN:2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propionic acid;MW:330.05;EXA:2
+LN:2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propionic acid;MW:330.05;LV:2
:
!4>0,0`1,?O,-60,OH,-3:O,1_3'1^-90:/F,1_3'5:/F^180,5:/?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:DONA;MW:378.07;LOGP:4.1;EXA:2;
+CAT:pfas;EN:DONA;MW:378.07;LOGP:4.1;LV:2;
LN:Decafluoro-3H-4,8-dioxano-nanoate
:
!8>0,?O,-60,OH,2'6:O,1'3_5'8'1^-90:/F,3_5'1'7'8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:NMeFOSAA;MW:571.21;LOGP:5;EXA:2;
+CAT:pfas;EN:NMeFOSAA;MW:571.21;LOGP:5;LV:2;
LN:N-methyl-perfluorooctane-sulfonamido-acetic acid
:
!8>0,S,?O,?O^180,-.1,<30,N,?,!2,?O,!,OH,1_8'1^-90:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:NEtFOSAA;MW:585.24;LOGP:5.4;EXA:2;
+CAT:pfas;EN:NEtFOSAA;MW:585.24;LOGP:5.4;LV:2;
LN:N-ethyl-perfluorooctane-sulfonamido-acetic acid
:
!8>0,S,?O,?O^180,-.1,<30,N,/!,!2,?O,!,OH,1_8'1^-90:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFBS;LN:Perfluoro-1-butanesulfonate;MW:300.10;LOGP:2.3;EXA:2
+CAT:pfas;EN:PFBS;LN:Perfluoro-1-butanesulfonate;MW:300.10;LOGP:2.3;LV:2
:
!4>0,S,?O,?O^180,-.1,OH,1_4'1^-90:/F,1_4:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFPeS;LN:Perfluoro-1-pentanesulfonate;MW:350.11;LOGP:3;EXA:2
+CAT:pfas;EN:PFPeS;LN:Perfluoro-1-pentanesulfonate;MW:350.11;LOGP:3;LV:2
:
!5>0,S,?O,?O^180,-.1,OH,1_5'1^-90:/F,1_5:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFHxS;LN:Perfluoro-1-hexanesulfonate;MW:400.12;LOGP:3.7;EXA:2
+CAT:pfas;EN:PFHxS;LN:Perfluoro-1-hexanesulfonate;MW:400.12;LOGP:3.7;LV:2
:
!6>0,S,?O,?O^180,-.1,OH,1_6'1^-90:/F,1_6:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFHpS;LN:Perfluoro-1-heptanesulfonate;MW:450.12;LOGP:4.3;EXA:2
+CAT:pfas;EN:PFHpS;LN:Perfluoro-1-heptanesulfonate;MW:450.12;LOGP:4.3;LV:2
:
!7>0,S,?O,?O^180,-.1,OH,1^-90'1_7:/F,1_7:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFOS;LN:Perfluoro-1-octanesulfonate;MW:500.13;LOGP:5;EXA:2
+CAT:pfas;EN:PFOS;LN:Perfluoro-1-octanesulfonate;MW:500.13;LOGP:5;LV:2
:
!8>0,S,?O,?O^180,-.1,OH,1^-90'1_8:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFNS;LN:Perfluoro-1-nonanesulfonate;MW:550.14;LOGP:5.7;EXA:2
+CAT:pfas;EN:PFNS;LN:Perfluoro-1-nonanesulfonate;MW:550.14;LOGP:5.7;LV:2
:
!9>0,S,?O,?O^180,-.1,OH,1^-90'1_9:/F,1_9:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFDS;LN:Perfluoro-1-decanesulfonate;MW:600.15;LOGP:6.4;EXA:2
+CAT:pfas;EN:PFDS;LN:Perfluoro-1-decanesulfonate;MW:600.15;LOGP:6.4;LV:2
:
!10>0,S,?O,?O^180,-.1,OH,1^-90'1_10:/F,1_10:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFDoS;LN:Perfluoro-1-dodecanesulfonate;MW:700.16;LOGP:7.7;EXA:1
+CAT:pfas;EN:PFDoS;LN:Perfluoro-1-dodecanesulfonate;MW:700.16;LOGP:7.7;LV:1
:
!12>0,S,?O,?O^180,-.1,OH,1^-90'1_12:/F,1_12:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:4,2-FTS;MW:328.15;LOGP:2.6;EXA:2;
+CAT:pfas;EN:4,2-FTS;MW:328.15;LOGP:2.6;LV:2;
LN:1H,1H,2H,2H-perfluoro-butanesulfonate
:
!4>0,-60,60,S,?O,?O^180,-.1,OH,1^-90'1_4:/F,1_4:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:6,2-FTS;MW:428.16;LOGP:3.9;EXA:2;
+CAT:pfas;EN:6,2-FTS;MW:428.16;LOGP:3.9;LV:2;
LN:1H,1H,2H,2H-perfluoro-hexanesulfonate
:
!6>0,-60,60,S,?O,?O^180,-.1,OH,1^-90'1_6:/F,1_6:/F^180
@@ -1234,154 +1234,154 @@
;
%------------------------------------------------------------------------------
CAT:pfas;EN:8,2-FTS;LN:1H,1H,2H,2H-perfluoro-octanesulfonate;
-MW:528.18;LOGP:5.3;EXA:2
+MW:528.18;LOGP:5.3;LV:2
:
!8>0,-60,60,S,?O,?O^180,-.1,OH,1^-90'1_8:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
CAT:pfas;EN:8,2-FTOH;LN:1H,1H,2H,2H-perfluoro-octanesulfonate;
-MW:464.12;LOGP:5.7;EXA:1
+MW:464.12;LOGP:5.7;LV:1
:
!8>0,-60,60,OH,1^-90'1_8:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
CAT:pfas;EN:6,2-FTOH;LN:1H,1H,2H,2H-perfluoro-octanesulfonate;
-MW:364.10;LOGP:4.4;EXA:1
+MW:364.10;LOGP:4.4;LV:1
:
!6>0,-60,60,OH,1^-90'1_6:/F,1_6:/F^180
;
%------------------------------------------------------------------------------
CAT:pfas;EN:6,2 FTUCA;LN:2H-Perfluoro-2-octenoic acid;
-MW:358.08;LOGP:3.7;EXA:1
+MW:358.08;LOGP:3.7;LV:1
:
!5>0,-60,60,?O,-60,OH,1^-90'1_6:/F,1_5:/F^180,6=dr
;
%------------------------------------------------------------------------------
CAT:pfas;EN:8,2 FTUCA;LN:2H-Perfluoro-2-decenoic acid;
-MW:458.10;LOGP:5.1;EXA:1
+MW:458.10;LOGP:5.1;LV:1
:
!7>0,-60,60,?O,-60,OH,1^-90'1_8:/F,1_7:/F^180,8=dr
;
%------------------------------------------------------------------------------
CAT:pfas;EN:10,2 FTUCA;LN:2H-Perfluoro-2-dodecenoic acid;
-MW:558.11;LOGP:6.4;EXA:1
+MW:558.11;LOGP:6.4;LV:1
:
!9>0,-60,60,?O,-60,OH,1^-90'1_10:/F,1_9:/F^180,10=dr
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:PFOPA;MW:500.13;EXA:1
+CAT:pfas;EN:PFOPA;MW:500.13;LV:1
:
!8>0,P,?O,/OH^-179.8,-.1,OH,1^-90'1_8:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:6,6-FPi;MW:702.06;EXA:1
+CAT:pfas;EN:6,6-FPi;MW:702.06;LV:1
:
!6>0,P,!6>0,7^180:?O,7`1.5:/OH,
1^-90'1_6'8_13'13^90'13^-90:/F,1_6'8_12:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:9Cl-PF3ONS;MW:532.58;LOGP:5.3;EXA:2;
+CAT:pfas;EN:9Cl-PF3ONS;MW:532.58;LOGP:5.3;LV:2;
LN:9-Chlorohexadecafluoro-3-oxanonane-1-sulfonate
:
Cl,!10>0,S,?O,?O^180,.1,OH,-4:O,2_7'9'10:/F,2_7'9'10:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:11Cl-PF3OUDS;MW:632.60;LOGP:6.7;EXA:2;
+CAT:pfas;EN:11Cl-PF3OUDS;MW:632.60;LOGP:6.7;LV:2;
LN:11-Chloroeicosafluoro-3-oxaundecane-1-sulfonate
:
Cl,!12>0,S,?O,?O^180,.1,OH,-4:O,2_9'11'12:/F,2_9'11'12:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:NEtFOSE;MW:571.25;EXA:1
+CAT:pfas;EN:NEtFOSE;MW:571.25;LV:1
:
!8>0,S,?O,?O^180,-.1,N,/!,-60,!2,OH,1^-90'1_8:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:FBSA;LN:Perfluoro-1-butanesulfonamide;MW:299.12;LOGP:2.2;EXA:2
+CAT:pfas;EN:FBSA;LN:Perfluoro-1-butanesulfonamide;MW:299.12;LOGP:2.2;LV:2
:
!4>0,S,?O,?O^180,-.1,NH2,1^-90'1_4:/F,1_4:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:FHxSA;LN:Perfluoro-1-hexanesulfonamide;MW:399.13;LOGP:3.5;EXA:2
+CAT:pfas;EN:FHxSA;LN:Perfluoro-1-hexanesulfonamide;MW:399.13;LOGP:3.5;LV:2
:
!6>0,S,?O,?O^180,-.1,NH2,1^-90'1_6:/F,1_6:/F^180
;
%------------------------------------------------------------------------------
-CAT:pfas;EN:FOSA;LN:Perfluoro-1-octanesulfonamide;MW:499.15;LOGP:4.8;EXA:2
+CAT:pfas;EN:FOSA;LN:Perfluoro-1-octanesulfonamide;MW:499.15;LOGP:4.8;LV:2
:
!8>0,S,?O,?O^180,-.1,NH2,1^-90'1_8:/F,1_8:/F^180
;
%------------------------------------------------------------------------------
CAT:pfas;EN:FMeCHS;LN:Perfluoro-1-(perfluoroethyl)cyclohexanesulfonic acid;
-MW:462.13;LOGP:3.9;EXA:2
+MW:462.13;LOGP:3.9;LV:2
:
?6, at 4,30`1.4,60,60,F,1'2'3'5'6'7'8:/F^35,1'2'3'5'6'7'8:/F^-35,
@4,-30`1.5,S?O?O,!OH
;
%==============================================================================
-CAT:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1
+CAT:antibiotics;EN:Amoxicillin;MW:365.4042;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??,
@4,15~wf,NH!,?O!,*/NH2,!Ph,-3:/OH
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Ampicillin;MW:349.405;EXA:1
+CAT:antibiotics;EN:Ampicillin;MW:349.405;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??, at 4,15~wf,NH!,?O!,/*NH2,!Ph
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Penicillin G;MW:334.4;EXA:1
+CAT:antibiotics;EN:Penicillin G;MW:334.4;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??, at 4,15~wf,NH!,?O!2,Ph
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Penicillin V;MW:350.3895;EXA:1
+CAT:antibiotics;EN:Penicillin V;MW:350.3895;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??, at 4,15~wf,NH!,?O!2,O,!Ph
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1
+CAT:antibiotics;EN:Mecillinam;MW:325.4264;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??, at 4,15~wf,N,!d,!,?7,-7:N
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1
+CAT:antibiotics;EN:Nafcillin;MW:414.4748;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??,
@4,15~wf,NH!,?O,!Ph,-2=Ph,-9:/O!2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1
+CAT:antibiotics;EN:Oxacillin;MW:401.4363;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??,
@4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?, at -1,-24,Ph
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1
+CAT:antibiotics;EN:Cloxacillin;MW:435.8813;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??,
@4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?, at -1,-24,Ph,-5:/Cl
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1
+CAT:antibiotics;EN:Dicloxacillin;MW:470.3264;LV:1
:
<45,?4,2=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH,6:??,
@4,15~wf,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:?,-1^-24:/Ph'(2'6:/Cl)
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1
+CAT:antibiotics;EN:Cefalexin;MW:347.3889;LV:1
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,6:?,
@4,15~wf,NH!,?O!,*/NH2,!Ph
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cefalonium;MW:458.5107;EXA:1
+CAT:antibiotics;EN:Cefalonium;MW:458.5107;LV:1
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1:?O^15, at 5,!z,?O!O,n_^40,
@4,15~wf,NH!,?O!2,?5,-1'-3=dl,-4:S, at 6,!2,|,Ph,1:N,1:p_^180,4:/?O!'NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cefazorin;MW:454.51;EXA:1
+CAT:antibiotics;EN:Cefazorin;MW:454.51;LV:1
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1^15:?O,5:/*COOH,
@4,15~wf,NH!,?O!2,?5,-2'-4=dl,-1'-2'-3'-5:N,
@@ -1388,7 +1388,7 @@
@6,!2,S!,?5,-3'-5=dl,-1:S,-2:?,-3'-4:N
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cefoperazone;MW:645.67;EXA:9
+CAT:antibiotics;EN:Cefoperazone;MW:645.67;LV:9
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,
@4,15~wf,NH!,?O!,/*Ph'(4:/OH),!NH!,?O!,?6,-3'-6:N,-4'-5:?O,-3:/!,
@@ -1395,7 +1395,7 @@
@6,!2,S!,?5,-3'-5=dl,-1:?,-1'-2'-3'-4:N,
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cefquinome;MW:528.6;EXA:1
+CAT:antibiotics;EN:Cefquinome;MW:528.6;LV:1
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1:?O^15, at 5,!z,?O!O,n_^40,
@4,15~wf,NH!,?O!,//N!'O!,!,?5,-2'-5=dl,-3:S,-1:N,-2:/NH2,
@@ -1402,7 +1402,7 @@
@6,!2,Ph,-2=?6,-10:N,-10:p_^180
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:1
+CAT:antibiotics;EN:Ceftiofur;MW:523.5626;LV:1
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,
@4,15~wf,NH!,?O!,//N!'O!,!,?5,-2'-5=dl,-3:S,-1:N,-2:/NH2,
@@ -1409,31 +1409,31 @@
@6,!2,S,!?O!,?5,-1'-3=dl,-4:O
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1
+CAT:antibiotics;EN:Cefuroxime;MW:424.3852;LV:1
:
<45,?4,2=?6,6=db,2:N,8:S,3^45:/*H,1:?O^15,5:/*COOH,
@4,15~wf,NH!,?O!,//N!'O!,!,?5,-1'-3=dl,-4:O, at 6,!2,O!,?O!,NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1
+CAT:antibiotics;EN:Apramycin;MW:539.58;LV:1
:
<30,?6,3=?6,2'10:O, at 1,!z,O,60~zb,?6, at 9,!z,O,-60~zb,?6,-5:O,
7'13'*14'*-1'-2:*/OH,*6'15'17'*-3:*/NH2,8:*/NH!^-20,-4:*/!OH,*3^-60,4^60:*/H
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Gentamycin;MW:477.596;EXA:1
+CAT:antibiotics;EN:Gentamycin;MW:477.596;LV:1
:
<-30,?6, at 1,!z,O,0~zb,?6,-5:O, at 5,!z,O,0~zb,?6,-5:O,2'4'*20:*/NH2,6:*/OH,
11:*/OH^-35,11:?z^35,12:*/NH!,13:/*OH,17:*/?!'NH!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Kanamycin;MW:484.499;EXA:1
+CAT:antibiotics;EN:Kanamycin;MW:484.499;LV:1
:
<-30,?6, at 1,!z,O,0~zb,?6,-5:O, at 5,!O,0,?6,-5:O,
2'4'12:*/NH2,*6'11'13'18'*19'20:/*OH,10:*/!OH,17:*/!NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Neomycin;MW:614.644;EXA:9
+CAT:antibiotics;EN:Neomycin;MW:614.644;LV:9
:
<30,?6,3:O,2:/*!NH2,1'*6:*/OH,5:*/NH2,
@4,!w,O,!wb,?6,-3'-5^15:/*NH2,-2:*/OH^-15,
@@ -1441,13 +1441,13 @@
@-2,-24~zf,O,-60~zb,?6,-5:O,-1:/*NH2,-2'*-3:*/OH,-4:/*!NH2>60
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Streptmycin;MW:581.574;EXA:9
+CAT:antibiotics;EN:Streptmycin;MW:581.574;LV:9
:
<54,?5,3:O,4:?z,5:/OH^45, at 1,!z,O,-24~wb,?6,-5:O, at 2,!w,O,24~zb,?6,
5:/!dO^-48,10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,17^-18'19:*/NH!'?NH'!NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Streptmycin-H2O;MW:599.574;EXA:-
+CAT:antibiotics;EN:Streptmycin-H2O;MW:599.574;LV:-
:
<54,?5,3:O,4:?z,5:/OH^60, at 1,!z,O,-24~wb,?6,-5:O, at 2,!w,O,24~zb,?6,
@5,-18,/OH^15,45,OH,10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,
@@ -1454,25 +1454,25 @@
17^-18'19:*/NH!'?NH'!NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1
+CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;LV:1
:
<54,?5,3:O,4:?z,5:/!OH^-48,5:/*OH^35, at 1,!z,O,-24~wb,?6,-5:O, at 2,!w,O,24~zb,?6,
10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,17^-18'19:*/NH!'?NH'!NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1
+CAT:antibiotics;EN:Spectinomycin;MW:332.35;LV:1
:
<30,?6,3'9=?6,7=zf,11=wb,7'10'14:O,9^60:*/H,11:?O,1'*5'8^-60:*/OH,
13:?z,2'6:*/NH!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Tobramycin;MW:467.51;EXA:1
+CAT:antibiotics;EN:Tobramycin;MW:467.51;LV:1
:
<-30,?6, at 1,!z,O,0~zb,?6,-5:O, at 5,!O,0,?6,-5:O,
2'4'12'*20:*/NH2,*6'11'13'18:/*OH,10:*/!OH,17:*/!NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Spiramycin;MW:843.1;EXA:9
+CAT:antibiotics;EN:Spiramycin;MW:843.1;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
12'14=dl,2:O,1'10^-30:?z,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO,
@@ -1481,7 +1481,7 @@
@-3,!z`1,O,60~wb,?6`.7,-5:O,#.5,-2^35'-3:*/OH,-2^-35'-4:?z,##,
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Neospiramycin;MW:698.9;EXA:9
+CAT:antibiotics;EN:Neospiramycin;MW:698.9;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
12'14=dl,2:O,1'10^-30:?z,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO,
@@ -1489,7 +1489,7 @@
@7,!z,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-4:?w,-1'-3:/*OH,##,
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Josamycin;MW:827.995;EXA:9
+CAT:antibiotics;EN:Josamycin;MW:827.995;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
12'14=dl,2:O,1:?z,3:?O,10:?z,6:/*O!>vt,-6:/*OH,5:/*O!'?O!^-25,8:/*!'!dO,
@@ -1498,7 +1498,7 @@
@-3,!w,O,60,?O,60,-60,?,!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:9
+CAT:antibiotics;EN:Leucomycin A5;MW:771.942;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
12'14=dl,2:O,1:?z,3:?O,10:?z,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!'!dO,
@@ -1507,7 +1507,7 @@
@-3,!w,O,60,?O,60,-60,60
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Erythromycin;MW:733.93;EXA:9
+CAT:antibiotics;EN:Erythromycin;MW:733.93;LV:9
:
<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
14:O,13:/*!,1'9:?O,*2'4'6^-35'8'*10'12^35:?z,
@@ -1516,7 +1516,7 @@
@$5,30~zf`1.7,O,!zb,|,?6`.7,6:O,#.5,5:?z,2:*/OH,3:/*N?!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Emamectine;MW:886.133;EXA:9
+CAT:antibiotics;EN:Emamectine;MW:886.133;LV:9
:
<24,?6,6=?5,3=dl,9:O,2:*/OH,3:?,6:/*OH^-60,
@5,#1.04,6,?O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7,
@@ -1526,7 +1526,7 @@
@-3,!O,60,?6`.7,-5:O,#.5,-4:?w,-3:/*NH!,-2:*/O!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Spinosad;MW:731.968;EXA:9
+CAT:antibiotics;EN:Spinosad;MW:731.968;LV:9
:
<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##,
5=?5,-1=dl,-2^60'-3^-35:/*H,-3=?6,-4=dl,
@@ -1535,7 +1535,7 @@
@9,!z,O,!zb,|,?6`.7,6:O,#.5,5:?z,4:*/N?!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:9
+CAT:antibiotics;EN:Natamycin;MW:665.733;LV:9
:
<-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
60,60,-60,60,-60,60,-60,60,60,-60,&1,##,12--13=?6,
@@ -1544,7 +1544,7 @@
@10,15~wf,O,90,?6`.7,-1:O,#.5,-3'*-5:*/OH,-4:/*NH2,-2:?z
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Tylocin;MW:916.10;EXA:9
+CAT:antibiotics;EN:Tylocin;MW:916.10;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
12'14=dl,2:O,1:/*!,5:/*OH,3:?O,10:?z,6:?z,-6:?O,-3:?,8:/*!'!dO,
@@ -1553,7 +1553,7 @@
@-3,!z`1,O,60~wb,?6`.7,-5:O,#.5,-2^35'-3:*/OH,-2^-35'-4:?z,##
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Tilmicosin;MW:869.133;EXA:9
+CAT:antibiotics;EN:Tilmicosin;MW:869.133;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
12'14=dl,2:O,1:/*!,5:/*OH,3'11:?O,6'10:?z,14:?,
@@ -1562,7 +1562,7 @@
@8,!z,!2,?6`.7,-6:N,#.5,-2'-4:?w
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:9
+CAT:antibiotics;EN:Mirosamicin;MW:727.8791;LV:9
:
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
@8,!z,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:?w,##,
@@ -1570,31 +1570,31 @@
@1,!w,!O,!wb,?6`.7,-5:O,#.5,-3:/*OH,-4:?w,-1'-2:/O!
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Chlortetracyclin;MW:478.88;EXA:1
+CAT:antibiotics;EN:Chlortetracyclin;MW:478.88;LV:1
:
<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w^-35,2:/Cl,
5'7~zf^35'13~wf^60'14'16:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:1
+CAT:antibiotics;EN:Oxytetracyclin;MW:460.434;LV:1
:
<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w^-35,11:*/OH,
5'7~zf^35'13~wf^60'14'16:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1
+CAT:antibiotics;EN:Tetracyclin;MW:444.435;LV:1
:
<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w^-35,
5'7~zf^35'13~wf^60'14'16:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1
+CAT:antibiotics;EN:Doxycyclin;MW:444.43;LV:1
:
<30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:?w,
5'13~wf^60'11~wf'14'16:/OH,15:*/N?!,17:/?O!'NH2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Tiamulin;MW:493.74;EXA:1
+CAT:antibiotics;EN:Tiamulin;MW:493.74;LV:1
:
<-45.5,?8,-3=?5, at 8,#.8,-210~zf,?^60,45,56,##,&6~zb,
3^-45'5'8:?w, at 3,30~zf,!d,4:/*OH,11:?O,7:*/H^60,
@@ -1601,7 +1601,7 @@
@1,15,O!,?O!2,S,60,60,-60,N?2,!2
;
%------------------------------------------------------------------------------
-CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:9
+CAT:antibiotics;EN:Rifampicin;MW:822.94;LV:9
:
<30,Ph,6:?^30,5:/OH,-6=?5,-3:O,-8=?6,-2'-4=dl,-1'-4:/OH,
#1, at -2,!,NH,60,-60,60~dl,60,60~dl,-60,
@@ -1610,1575 +1610,1575 @@
-4:/*O!, at -6,-30,O!,?O!,@$11,!!d,N!,|,?6,1:N,4:N?
;
%==============================================================================
-CAT:pesticide;EN:BHC;MW:290.83;EXA:1
+CAT:pesticide;EN:BHC;MW:290.83;LV:1
:
<30,?6,1'*2'3'4'*5'6:*/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:1
+CAT:pesticide;EN:pp-DDT;MW:354.49;LV:1
:
<30,Ph,6:/Cl, at 3,!,/?Cl?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:op-DDT;MW:354.49;EXA:1
+CAT:pesticide;EN:op-DDT;MW:354.49;LV:1
:
<30,Ph,4:/Cl, at 3,!,/?Cl?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:pp-DDD;MW:320;EXA:1
+CAT:pesticide;EN:pp-DDD;MW:320;LV:1
:
<30,Ph,6:/Cl, at 3,!,/?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:pp-DDE;MW:318;EXA:1
+CAT:pesticide;EN:pp-DDE;MW:318;LV:1
:
<30,Ph,6:/Cl, at 3,!,//?Cl!Cl,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:XMC;MW:179.2;EXA:1
+CAT:pesticide;EN:XMC;MW:179.2;LV:1
:
<30,Ph,1'5:?, at 3,!O!,?O!,NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Acrinathrin;MW:541.45;EXA:1
+CAT:pesticide;EN:Acrinathrin;MW:541.45;LV:1
:
<-30,?3,2^-35'*2^35:?w,
@1,!!d,!?O,!O!,/?F?F!F,!,?F?F!F, at 3,!?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:1
+CAT:pesticide;EN:Azaconazole;MW:300.139;LV:1
:
<30,Ph,4'6:/Cl, at 3,!3,?5,-2'-4=dl,-2'-4'-5:N, at 7,?5,-1'-4:O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:1
+CAT:pesticide;EN:Acetochlor;MW:269.769;LV:1
:
<30,Ph,2:?,4:/!, at 3,!N,/?O!2'Cl,!2,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Atrazine;MW:215.7;EXA:1
+CAT:pesticide;EN:Atrazine;MW:215.7;LV:1
:
<30,Ph,2'4'6:N,5:/Cl,1:/NH!2,3:/NH'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Alachrol;MW:269.8;EXA:1
+CAT:pesticide;EN:Alachrol;MW:269.8;LV:1
:
<-30,!,O!2,N,/Ph'(-5'-1:/!),!,?O!2,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Isoprcarb;MW:193.246;EXA:1
+CAT:pesticide;EN:Isoprcarb;MW:193.246;LV:1
:
<30,Ph,2:/?!,3:/O!'?O!'NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Isoprothiolane;MW:290.4;EXA:1
+CAT:pesticide;EN:Isoprothiolane;MW:290.4;LV:1
:
<30,!?!,O!,?O!,//?5'(2'5:S),!?O,!O,!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:1
+CAT:pesticide;EN:Iprobenfos;MW:288.34;LV:1
:
<30,!?!,O!,P,?O,/O'!?!^170,!S,!2,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:1
+CAT:pesticide;EN:Uninnazole-P;MW:291.779;LV:1
:
<30,Ph,6:/Cl, at 3,!!d,!,/OH,!,??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:1
+CAT:pesticide;EN:Esprocarb;MW:265.4;LV:1
:
<30,Ph, at 3,!2,S!,?O!,N?2,!,?!,?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:1
+CAT:pesticide;EN:Ethalfluralin;MW:333.3;LV:1
:
<30,Ph,1'3:/NO2,5:/?F?F!F, at 2,!`1.1,/!,N,!2,?,!d
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:1
+CAT:pesticide;EN:Ethofenprox;MW:376.5;LV:1
:
<30,Ph, at 5,!O!,Ph, at 10,!,O!3,??,!Ph,-3:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Endrin;MW:380.91;EXA:1
+CAT:pesticide;EN:Endrin;MW:380.91;LV:1
:
<30,?6`1.3,3=?6,6=dl,9=?3,-1:O,
@2,210~wf`1.5,&5~wb, at 7,210~wf`1.5,&10~wb,1'2'5'6'12^-210'12^-150:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:1
+CAT:pesticide;EN:Oxadiazon;MW:345.2;LV:1
:
<30,Ph,4'6:/Cl,1:/O'!?!, at 3,!,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:1
+CAT:pesticide;EN:Oxadixyl;MW:278.3;LV:1
:
<30,Ph,2'4:?, at 3,!N,!1,?O!2,O!, at 7,!,|,?5,1:N,2:O,5:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:1
+CAT:pesticide;EN:Oxyfluorfen;MW:361.701;LV:1
:
<30,Ph,6:/?F?F!F,4:/Cl, at 3,!O!,Ph,-3:/NO2,-4:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:1
+CAT:pesticide;EN:Cafenstrole;MW:350.4;LV:1
:
<30,Ph,2'4'6:?, at 3,!,S?O?O,!,|,?5,2'5=dl,2'4'5:N,-2:/?O!'N?2'!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:1
+CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;LV:1
:
<30,Ph,4:/F,6:/Cl, at 1,!2,/Cl,!?O!,O!2, at 3,!,|,?5,4=dl,1'3'5:N,-4:?O,-3:/?F!F,-2:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Carboxin;MW:235.301;EXA:1
+CAT:pesticide;EN:Carboxin;MW:235.301;LV:1
:
<30,?6,3=dl,2:S,5:O,4:?, at 3,!?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1
+CAT:pesticide;EN:Quinoxyfen;MW:308.13;LV:1
:
<30,Ph,4=Ph,10:N,2'6:/Cl, at 7,!O!,Ph,-3:/F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1
+CAT:pesticide;EN:Quitozene;MW:295.3;LV:1
:
<30,Ph,1'2'3'4'6:/Cl,5:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1
+CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;LV:1
:
<30,Ph, at 3,!,/?O!'O!,!d,N,!O!, at 4,!2,O,!Ph,-1:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Clomazone;MW:239.7;EXA:1
+CAT:pesticide;EN:Clomazone;MW:239.7;LV:1
:
<30,Ph,2:/Cl, at 3,!2,|,?5,1:N,2:O,-2:??,-1:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:1
+CAT:pesticide;EN:Chlorfenapyr;MW:407.62;LV:1
:
<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/?F?F!F,2:/!O'!2,3:/Ph'(-3:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:1
+CAT:pesticide;EN:Chlorfenson;MW:303.153;LV:1
:
<30,Ph, at 3,!O!,S?O?O,!Ph,6'12:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:1
+CAT:pesticide;EN:Chlorpropham;MW:213.7;LV:1
:
<30,Ph,6:/Cl, at 4,!NH!,?O!O,!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:1
+CAT:pesticide;EN:Chlorbenside;MW:269.183;LV:1
:
<30,Ph, at 3,!S,!2,Ph,6'12:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:1
+CAT:pesticide;EN:Chlorobenzilate;MW:325.2;LV:1
:
<30,Ph, at 3,!,/OH^-35,/?O!'O!2^30>lr,!Ph,6'11:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:1
+CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;LV:1
:
<30,Ph,1:/Cl,3:?, at 5,!?O,60,NH!, at 4,!NH!,?O!,<24,?5,-1'-3=db,-3'-4:N,-2:/Br,
@-4,24,Ph,-5:N,-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorothalonil;MW:265.9;EXA:1
+CAT:pesticide;EN:Chlorothalonil;MW:265.9;LV:1
:
<30,Ph,4'6:/CN,1'2'3'5:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorothalonil-4-Hydroxy;MW:247.5;EXA:-
+CAT:pesticide;EN:Chlorothalonil-4-Hydroxy;MW:247.5;LV:-
:
<30,Ph,4'6:/CN,1'2'5:/Cl,3:/OH
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlornitrofen;MW:318.5;EXA:1
+CAT:pesticide;EN:Chlornitrofen;MW:318.5;LV:1
:
<30,Ph,6:/NO2, at 3,!O!,Ph,-1'-3'-5:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fthalide;MW:271.9;EXA:1
+CAT:pesticide;EN:Fthalide;MW:271.9;LV:1
:
<30,Ph,3=?5,8:O,9:?O,1'2'5'6:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:1
+CAT:pesticide;EN:Azoxystrobin;MW:403.4;LV:1
:
<30,Ph,2:/CN, at 3,!O!,Ph,-1'-3:N, at -4,!O!,Ph, at -5,!,/?O!'O!,!d,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiuram;MW:240.43;EXA:1
+CAT:pesticide;EN:Thiuram;MW:240.43;LV:1
:
<30,!,N?!,?S,!S,!,S!,?S,!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Probenazole;MW:223.25;EXA:1
+CAT:pesticide;EN:Probenazole;MW:223.25;LV:1
:
<12,Ph,3=?5,9=dl,7:S,8:N,7^35'7^-35:?O,9:/O!2'!d
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Penflufen;MW:317.41;EXA:1
+CAT:pesticide;EN:Penflufen;MW:317.41;LV:1
:
<30,Ph, at 3,!NH!,?O!,?5,-1'-4=db,-2'-3:N,-2'-4:?,-1:/F, at 4,!?,60,!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:MCPA;MW:200.62;EXA:1
+CAT:pesticide;EN:MCPA;MW:200.62;LV:1
:
<30,Ph,1:/Cl,5:?,4:/O!2'COOH
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Asulam;MW:230.2;EXA:1
+CAT:pesticide;EN:Asulam;MW:230.2;LV:1
:
<30,Ph,1:/NH2, at 3,!,S?O?O,!NH!,?O!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Imazosulfuron;MW:412.81;EXA:1
+CAT:pesticide;EN:Imazosulfuron;MW:412.81;LV:1
:
<-11.8,?6,3=?5,1'5'7'9=db,4'7:N,8:/Cl,
@-1,!,S?O?O,!NH!,?O,!NH!,Ph,-1'-5:N,-2'-4:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Triaziflam;MW:333.4;EXA:1
+CAT:pesticide;EN:Triaziflam;MW:333.4;LV:1
:,
<30,Ph,2'6:?, at 4,!,O!2,?!,NH!,Ph,-1'-3'-5:N,-2:/NH2,-4:/??'!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Trichlopyr;MW:256.47;EXA:1
+CAT:pesticide;EN:Trichlopyr;MW:256.47;LV:1
:,
<30,Ph,2:N,1'4'6:/Cl,3:/O!2'COOH
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:1
+CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;LV:1
:,
<6,?5,3'5=db,1'2:N,2:?,5:/Cl, at 3,!,S?O?O,!NH!,?O,!NH!,Ph,-2'-4:/O!,4:/?O!'O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:1
+CAT:pesticide;EN:Flupoxam;MW:460.8;LV:1
:
<30,Ph,4:/Cl, at 1,!,?5,-2'-4=db,-2'-4'-5:N,-1:/Ph,-3:/?O!'NH2,
@3,!2,O!2,/F^35,/F^-35,!,?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:1
+CAT:pesticide;EN:Cyanazine;MW:240.7;LV:1
:
<30,Ph,2'4'6:N,5:/Cl,1:/NH!2,3:/NH!'??'!CN
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:1
+CAT:pesticide;EN:Diethofencarb;MW:267.3;LV:1
:
<30,Ph, at 4,!NH!,?O!O,!?!,1'6:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:1
+CAT:pesticide;EN:Diclofop-methyl;MW:341.2;LV:1
:
<30,Ph,4'6:/Cl, at 3,!O!,Ph, at -4,!O,!?!,?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:1
+CAT:pesticide;EN:Cyhalothrin;MW:449.86;LV:1
:
<-30,?3,2^-35'*2^35:?w, at 1,!!d,/?F?F!F,!Cl, at 3,!?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:1
+CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;LV:1
:
<30,Ph,1:/CN,4:/F, at 3,!O!,Ph, at -3,!O,!?!,?O!O,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:1
+CAT:pesticide;EN:Diphenamid;MW:239.3;LV:1
:
<30,Ph, at 3,!2,Ph,-5:/?O!'N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:1
+CAT:pesticide;EN:Cyfluthrin;MW:434.3;LV:1
:
<-30,?3,2^-35'*2^35:?w,
@1,!!d,?Cl!Cl, at 3,!?O,!O!,/CN,!Ph,-3:/F,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:1
+CAT:pesticide;EN:Diflufenican;MW:394.29;LV:1
:
<30,Ph,1'5:/F, at 4,!NH!,?O,!Ph,6:N,-5:/O!'Ph'(-3:/?F?F!F)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:1
+CAT:pesticide;EN:Cyproconazole;MW:291.8;LV:1
:
<30,?3, at 2,!,?!,/OH^30,-90,!,|,<-18,?5,2'4=dl,1'3'5:N,@$5,-30,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:1
+CAT:pesticide;EN:Cypermethrin;MW:416.3;LV:1
:
<-30,?3,2^-35'*2^35:?w, at 1,!!d,?Cl!Cl, at 3,!?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Simazine;MW:201.7;EXA:1
+CAT:pesticide;EN:Simazine;MW:201.7;LV:1
:
<30,Ph,2'4'6:N,5:/Cl,1:/NH!2,3:/NH!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethametryn;MW:255.4;EXA:1
+CAT:pesticide;EN:Dimethametryn;MW:255.4;LV:1
:
<30,Ph,2'4'6:N,5:/S!,1:/NH!2,3:/NH'!?!'?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:1
+CAT:pesticide;EN:Dimethenamid;MW:275.8;LV:1
:
<-6,?5,3'5=dl,2:S,3'5:?, at 4,!,N!,?O!2,Cl,6:/?!2'O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Simetryn;MW:213.3;EXA:1
+CAT:pesticide;EN:Simetryn;MW:213.3;LV:1
:
<30,Ph,2'4'6:N,5:/S!,1'3:/NH!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:1
+CAT:pesticide;EN:Dimepiperate;MW:263.4;LV:1
:
<30,Ph, at 3,!??,!S!,?O!,?6,-6:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diazinon;MW:304.35;EXA:1
+CAT:pesticide;EN:Diazinon;MW:304.35;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,Ph,4'6:N,5:?,3:/?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:1
+CAT:pesticide;EN:Thiobencarb;MW:257.776;LV:1
:
<30,Ph,1:/Cl, at 4,!2,S!,?O!,N?2,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiometon;MW:246.34;EXA:1
+CAT:pesticide;EN:Thiometon;MW:246.34;LV:1
:
<-30,!O!,P,?S,/O!^160,!,S!3,S!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:1
+CAT:pesticide;EN:Thifluzamide;MW:528.08;LV:1
:
<-12,?5,3'5=dl,2:S,5:N,3:/?F?F!F,1:?,
@4,!?O,!NH!,<6,Ph,-5'-1:/Br,-3:/O!'?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aldrin;MW:364.908;EXA:1
+CAT:pesticide;EN:Aldrin;MW:364.908;LV:1
:
<30,?6`1.3,3=?6,6'9=dl, at 2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,
1'2'5'6'11^-210'11^-150:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:1
+CAT:pesticide;EN:Dieldrin;MW:380.895;LV:1
:
<30,?6`1.3,3=?6,9=?3,6=dl, at 2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,
11:O,1'2'5'6'12^-210'12^-150:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:1
+CAT:pesticide;EN:Tecnazene;MW:260.879;LV:1
:
<30,Ph,1'3'4'6:/Cl,5:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:1
+CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;LV:1
:
<-30,!O!,P,?O,/O!^160,!O!,/Ph'(2'4'5:/Cl),!d,!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:1
+CAT:pesticide;EN:Tetraconazole;MW:372.14;LV:1
:
<-6,?5,2'5=dl,1'2'4:N, at 4,!4,O!,/F^35,/F^-35,!,?F!F,7:/Ph'(4'6:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:1
+CAT:pesticide;EN:Tetradifon;MW:356.038;LV:1
:
<30,Ph, at 3,!,S?O?O,!Ph,6'10'11'13:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:1
+CAT:pesticide;EN:Thenylchlor;MW:323.835;LV:1
:
<6,?5,2'5=dl,4:S,2:/O!, at 3,!2,N,7^-15:/Ph'(6'2:?),!,?O!2,Cl,
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:1
+CAT:pesticide;EN:Tebuconazole;MW:307.8;LV:1
:
<36,?5,1'4=dl,1'3'5:N, at 3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:1
+CAT:pesticide;EN:Tebufenpyrad;MW:333.86;LV:1
:
<6,?5,3'5=dl,1'2:N,4:/Cl,5:/!,2:?, at 3,!?O!,NH,!2,Ph,-3:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:1
+CAT:pesticide;EN:Tefluthrin;MW:418.736;LV:1
:
<-30,?3,2^-35'*2^35:?w, at 1,!!d,/?F?F!F,!Cl, at 3,!?O!,O!2,|,Ph,2'3'5'6:/F,4:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:1
+CAT:pesticide;EN:Terbutryn;MW:241.4;LV:1
:
<30,Ph,2'4'6:N,5:/S!,1:/NH!2,3:/NH!'??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Terbufos;MW:288.42;EXA:1
+CAT:pesticide;EN:Terbufos;MW:288.42;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!,S!2,S!,??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:1
+CAT:pesticide;EN:Triadimefon;MW:293.8;LV:1
:
<30,Ph,6:/Cl, at 3,!,O!2,?O!,??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Triazophos;MW:313.31;EXA:1
+CAT:pesticide;EN:Triazophos;MW:313.31;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,<-12,|,?5,2'5=dl,2'4'5:N,4:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Triallate;MW:304.7;EXA:1
+CAT:pesticide;EN:Triallate;MW:304.7;LV:1
:
<-30,!?!,N,/?!,!?O!,S!2,/Cl,!d,?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:1
+CAT:pesticide;EN:Dimethylvinphos;MW:331.52;LV:1
:
<-30,!O!,P,?O,/O!^160,!O!,/Ph'(2'4:/Cl)`1,!d,!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:1
+CAT:pesticide;EN:Trifluralin;MW:335.3;LV:1
:
<30,Ph,1'3:/NO2,5:/?F?F!F, at 2,!N,/!2,!3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Napropamide;MW:271.4;EXA:1
+CAT:pesticide;EN:Napropamide;MW:271.4;LV:1
:
<-30,Ph,4=Ph, at 10,!O!,?!,?O!,N?2,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:1
+CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;LV:1
:
<30,Ph,5:/NO2,1'3:/?O!'O!'?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:1
+CAT:pesticide;EN:Norflurazon;MW:303.7;LV:1
:
<30,?6,1'5=dl,4'5:N,1:/NH!,3:?O,2:/Cl,4:/Ph'(3:/?F?F!F)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:1
+CAT:pesticide;EN:Paclobutrazole;MW:293.795;LV:1
:
<30,Ph,6:/Cl, at 3,!3,/OH,!,??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:1
+CAT:pesticide;EN:Picolinafen;MW:376.331;LV:1
:
<30,Ph,5:/?F?F!F, at 3,!O!,Ph,-5:N, at -4,!?O,!NH!,Ph,-3:/F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:1
+CAT:pesticide;EN:Bitertanol;MW:337.4;LV:1
:
<30,Ph, at 3,!Ph, at -3,!,O!2,/OH,!,??!, at 14,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bifenox;MW:342.14;EXA:1
+CAT:pesticide;EN:Bifenox;MW:342.14;LV:1
:
<30,Ph,4'6:/Cl, at 3,!O!,Ph,-4:/?O!'O!,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:1
+CAT:pesticide;EN:Bifenthrin;MW:422.88;LV:1
:
<-30,?3,2^-35'*2^35:?w, at 1,!!d,/Cl,!,?F?F!F, at 3,!?O,!O!,-60,Ph,-1:?,-2:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:1
+CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;LV:1
:
<30,Ph,6:/Cl,4:/F, at 3,!,|,?5,1'4=dl,2'3:N,-3:?,5:/Cl,
@-2,!O!,/F,!F,@$1,!,O!2,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:1
+CAT:pesticide;EN:Pyridaben;MW:364.9;LV:1
:
<30,?6,2'4=dl,5'6:N,6:/??!,1:?O,2:/Cl, at -4,!S,!2,Ph,-3:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:1
+CAT:pesticide;EN:Pyridaphenthion;MW:340.34;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,?6,1'5=dl,2'3:N,4:?O,3:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyributicarb;MW:330.4;EXA:1
+CAT:pesticide;EN:Pyributicarb;MW:330.4;LV:1
:
<30,Ph,5:/??!, at 3,!?O!,S!,N?!,Ph,-5:N,-4:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:1
+CAT:pesticide;EN:Pyriproxyfen;MW:321.5;LV:1
:
<30,Ph, at 5,!O!,Ph, at -3,!,O!2,?!,O,-60,Ph,-5:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:1
+CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;LV:1
:
<30,Ph,2:/O!'?O!, at 5,!?,!d,N,!O!, at 3,!O!,|,Ph,2'6:N,3'5:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:1
+CAT:pesticide;EN:Pyrimethanil;MW:199.257;LV:1
:
<30,Ph, at 3,!NH!,|,Ph,2'6:N,3'5:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:1
+CAT:pesticide;EN:Pyroquilon;MW:173.2;LV:1
:
<30,Ph,3=?6,10:N,9:?O,11--4=?5
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:1
+CAT:pesticide;EN:Vinclozolin;MW:286.108;LV:1
:
<36,?5,3:N,5:O,2'4:?O,1:?^54,1:/!d^-30,3:/Ph'(3'5:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fipronil;MW:437.2;EXA:1
+CAT:pesticide;EN:Fipronil;MW:437.2;LV:1
:
<30,Ph,2'4:/Cl,6:/?F?F!F, at 3,!,|,?5,2'4=dl,1'2:N,3:/CN,5:/NH2,-2:/S?O'!'?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:1
+CAT:pesticide;EN:Fenomiphos;MW:303.36;LV:1
:
<30,!2,O!,P,?O,/NH'!?!^160,!O!,Ph,-4:?,-3:/S!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:1
+CAT:pesticide;EN:Fenarimol;MW:331.2;LV:1
:
<30,Ph, at 3,!2,Ph,4'11:/Cl,7:/OH^30,7^-30:/Ph'(3'5:N)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:1
+CAT:pesticide;EN:Fenothiocarb;MW:253.4;LV:1
:
<30,Ph, at 3,!O,!5,S,!?O!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:1
+CAT:pesticide;EN:Fensulfothion;MW:308.35;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,Ph,-3:/S'?O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:1
+CAT:pesticide;EN:Fenitrothion;MW:277.23;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,Ph,-4:?,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Parathion-methyl;MW:263.2;EXA:1
+CAT:pesticide;EN:Parathion-methyl;MW:263.2;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Parathion;MW:291.3;EXA:1
+CAT:pesticide;EN:Parathion;MW:291.3;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenthion;MW:278.33;EXA:1
+CAT:pesticide;EN:Fenthion;MW:278.33;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,|,Ph,3:?,4:/S!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Butamifos;MW:332.36;EXA:1
+CAT:pesticide;EN:Butamifos;MW:332.36;LV:1
:
<-30,!2,?!,NH!,P,?S,/O!2^170>rl,!O!,|,Ph,2:/NO2,5:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:1
+CAT:pesticide;EN:Phenthoate;MW:320.358;LV:1
:
<-30,!O!,P,?S,/O!^160,!S,!,/Ph,!?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Prothyophos;MW:329.18;EXA:1
+CAT:pesticide;EN:Prothyophos;MW:329.18;LV:1
:
<-30,!3,O!,P,?S,/O!2^160>rl,!O!,Ph,-5'-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propaphos;MW:304.343;EXA:1
+CAT:pesticide;EN:Propaphos;MW:304.343;LV:1
:
<-30,!3,O!,P,?O,/O!3^160>rl,!O!,Ph,-3:/S!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Profenofos;MW:373.6;EXA:1
+CAT:pesticide;EN:Profenofos;MW:373.6;LV:1
:
<30,!2,O!,P,?S,/O!3^160>rl,!O!,Ph,-5:/Cl,-3:/Br
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromophos;MW:365.99;EXA:1
+CAT:pesticide;EN:Bromophos;MW:365.99;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,|,Ph,3'6:/Cl,4:/Br
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phosalone;MW:367.80;EXA:1
+CAT:pesticide;EN:Phosalone;MW:367.80;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!,S!2,|,?5,4=Ph,4=dr,1:N,2:?O,3:O,8:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phosmet;MW:317.32;EXA:1
+CAT:pesticide;EN:Phosmet;MW:317.32;LV:1
:
<-30,!O!,P,?S,/O!^160,!S,!2,|,?5,3=Ph2,1:N,2'5:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phorate;MW:260.4;EXA:1
+CAT:pesticide;EN:Phorate;MW:260.4;LV:1
:
<30,!2,O!,P,?S,!,S!2,S!2,4:/O!2^160>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Malathion;MW:330.35;EXA:1
+CAT:pesticide;EN:Malathion;MW:330.35;LV:1
:
<-30,!O!,P,?S,/O!^160,!S!,/!?O!'O!2`1,!?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methidathion;MW:302.32;EXA:1
+CAT:pesticide;EN:Methidathion;MW:302.32;LV:1
:
<-30,!O!,P,?S,/O!^160,!,S!2,|,?5,4=dl,1'5:N,3:S,2:?O,4:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mevinphos;MW:224.15;EXA:1
+CAT:pesticide;EN:Mevinphos;MW:224.15;LV:1
:
<-30,!O!,P,?O,/O!^160,!O,!?,!d,!?O!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:1
+CAT:pesticide;EN:Chlorpyrifos;MW:350.59;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,Ph,6:N,2'4'5:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:1
+CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;LV:1
:
<-30,!O!,P,?S,/O!^160>rl,!O!,|,Ph,6:N,2'4'5:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:1
+CAT:pesticide;EN:Cadusafos;MW:270.386;LV:1
:
<-30,!2,?!,S!,P,?O,/O!2^160>rl,!S,!?,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:1
+CAT:pesticide;EN:Dimethoate;MW:229.25;LV:1
:
<-30,!O!,P,?S,/O!^160,!,S!2,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tribufos;MW:314.50;EXA:1
+CAT:pesticide;EN:Tribufos;MW:314.50;LV:1
:
<30,!4,S!,P,?O,/S'!4^160>rl,!S,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:1
+CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,|,Ph,2'6:/Cl,4:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Piperophos;MW:353.48;EXA:1
+CAT:pesticide;EN:Piperophos;MW:353.48;LV:1
:
<-30,!3,O!,P,?S,/O'!?!^160>rl,!,S!2,?O!,|,?6,1:N,6:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:1
+CAT:pesticide;EN:Pyraclofos;MW:360.80;LV:1
:
<30,!2,O!,P,?O,/S!3^160>rl,!O!,<-12,|,?5,1'4=dl,3'4:N, at -3,-12,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:1
+CAT:pesticide;EN:Pyrazophos;MW:373.37;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,?5,3=?6,2'5'7'9=dl,4'5'6:N,7:?,-2:/?O!'O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:EPN;MW:323.303;EXA:1
+CAT:pesticide;EN:EPN;MW:323.303;LV:1
:
<30,!2,O!,P,?S,/Ph^170,!O!,Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Anilofos;MW:367.9;EXA:1
+CAT:pesticide;EN:Anilofos;MW:367.9;LV:1
:
<-30,!O!,P,?S,/O!^160,!S,!2,?O!,N,/?!,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Isazofos;MW:313.74;EXA:1
+CAT:pesticide;EN:Isazofos;MW:313.74;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,|,?5,2'5=dl,2'4'5:N,4:/Cl,3:/?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethion;MW:384.46;EXA:1
+CAT:pesticide;EN:Ethion;MW:384.46;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!S,!2,S!,P,?S,/O!2^200>lr,!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Edifenphos;MW:310.37;EXA:1
+CAT:pesticide;EN:Edifenphos;MW:310.37;LV:1
:
<30,Ph, at 3,!O!,P,?S,/O!2>rl^160,!S,!Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethoprophos;MW:242.33;EXA:1
+CAT:pesticide;EN:Ethoprophos;MW:242.33;LV:1
:
<-30,!3,S!,P,?O,/S!3^160>rl,!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ethrimfos;MW:292.29;EXA:1
+CAT:pesticide;EN:Ethrimfos;MW:292.29;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,|,Ph,2'4:N,5:/!,3:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:1
+CAT:pesticide;EN:Quinalphos;MW:298.30;LV:1
:
<30,!,O!2,P,?S,/O!2^160>rl,!O!,|,Ph,3=Ph,2'5:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:1
+CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;LV:1
:
<30,!2,O!,P,?O,/O!2^160>rl,!O!,/Ph'(2'4:/Cl)`1,!d,!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:1
+CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,Ph,-5'-3:N,-2:?,-4:/N?2'!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:1
+CAT:pesticide;EN:Cyanophos;MW:243.22;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,Ph,-3:/CN
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:1
+CAT:pesticide;EN:Dichlofenthion;MW:315.2;LV:1
:
<30,!2,O!,P,?S,/O!2^160>rl,!O!,Ph,-5'-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:1
+CAT:pesticide;EN:Fenvalerate;MW:419.91;LV:1
:
<30,Ph,6:/Cl, at 3,!,/?!,!?O,!O!,/CN,!Ph,-4:/O'!Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenpropathrin;MW:349.4;EXA:1
+CAT:pesticide;EN:Fenpropathrin;MW:349.4;LV:1
:
<-30,?3,1^35'2^-35:?w,1^-35'2^35:?z, at 3,!?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:1
+CAT:pesticide;EN:Fenpropimorph;MW:303.49;LV:1
:
<30,?6,3:N,6:O,1'5:?w, at 3,!,!?,!2,Ph,-3:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Butachlor;MW:311.85;EXA:1
+CAT:pesticide;EN:Butachlor;MW:311.85;LV:1
:
<30,!4,O!2,N,/Ph'(-1'-5:/!)`1,!,?O!2,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:1
+CAT:pesticide;EN:Bupirimate;MW:316.42;LV:1
:
<30,Ph,4'6:N,1:?, at 3,!O!,S?O?O,!,N?!,2:/!3,5:/NH!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:1
+CAT:pesticide;EN:Buprofezin;MW:305.4;LV:1
:
<-30,?6,1'5:N,1:/Ph,3:S,6:?O,5:/?!,4://N'!??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:1
+CAT:pesticide;EN:Flamprop-methyl;MW:335.8;LV:1
:
<30,Ph,1:/Cl,6:/F, at 3,!N,/?O!'Ph>rl,!?!,?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:1
+CAT:pesticide;EN:Fluacrypyrim;MW:426.392;LV:1
:
<30,Ph,4'6:N,1:/?F?F!F,5:/O'!?!, at 3,!,O!2,Ph, at -1,!,|,!d,!O!,1:/?O!'O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:1
+CAT:pesticide;EN:Fluquinconazole;MW:376.2;LV:1
:
<30,Ph,3=?6,8=dl,7'9:N,6:/F,10:?O, at 8,!,|,?5,2'4=dl,1'3'5:N,$9:/Ph'(4'6:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:1
+CAT:pesticide;EN:Fludioxonil;MW:248.2;LV:1
:
<30,Ph,5=?5,7'9:O,8^-40'8^40:/F, at 4,!,|,?5,2'5=dl,-2:NH,-4:/CN
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:1
+CAT:pesticide;EN:Flucythrinate;MW:451.5;LV:1
:
<30,Ph, at 6,!O!,/F,!,F, at 3,!,/?!,!?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:1
+CAT:pesticide;EN:Flutolanil;MW:323.3;LV:1
:
<30,Ph,2:/?F?F!F, at 3,!?O,!NH!,Ph,-1:/O'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:1
+CAT:pesticide;EN:Fluvalinate;MW:502.92;LV:1
:
<30,Ph,5:/Cl,1:/?F?F!F, at 4,!NH!,/?!,!?O,!O!,/CN,!Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:1
+CAT:pesticide;EN:Flumioxazin;MW:354.337;LV:1
:
<30,Ph,6:/F,3=?6,-1:O,-4:N,-3:?O, at -4,!2,!t, at 1,!,|,?5,3=?6,3=dr,1:N,2'5:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:1
+CAT:pesticide;EN:Pretilachlor;MW:311.85;LV:1
:
<30,Ph,2'4:/!, at 3,!N,/?O!2'Cl`1,!3,O!3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Procymidone;MW:284.136;EXA:1
+CAT:pesticide;EN:Procymidone;MW:284.136;LV:1
:
?6,1:N, at 3,&5,2'6:?O,3'5:?,1:/Ph'(3'5:/Cl)
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propachlor;MW:211.689;EXA:1
+CAT:pesticide;EN:Propachlor;MW:211.689;LV:1
:
<30,Ph, at 3,!N,/?!,!,?O!2,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propazine;MW:229.7;EXA:1
+CAT:pesticide;EN:Propazine;MW:229.7;LV:1
:
<30,Ph,2'4'6:N,5:/Cl,1'3:/NH'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propanil;MW:218.077;EXA:1
+CAT:pesticide;EN:Propanil;MW:218.077;LV:1
:
<30,Ph,1'6:/Cl,3:/NH!'?O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:1
+CAT:pesticide;EN:Propyzamide;MW:256.1;LV:1
:
<30,Ph,1'5:/Cl, at 3,!?O,!NH,!??!,!t
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:1
+CAT:pesticide;EN:Propiconazole;MW:342.22;LV:1
:
<30,Ph,4'6:/Cl, at 3,!3,|,?5,2'4=dl,1'2'4:N,@$7,?5,-1'-4:O,-3:/!2^-15
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:1
+CAT:pesticide;EN:Prohydrojasmon;MW:254.37;LV:1
:
<18,?5,2:?O,3:*/!4^-12,4:/*!?O!'O!3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromacil;MW:261.119;EXA:1
+CAT:pesticide;EN:Bromacil;MW:261.119;LV:1
:
<30,?6,6=dl,3:N,1:/Br,2'4:?O,5:NH,6:?,3:/?!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Prometryn;MW:241.4;EXA:1
+CAT:pesticide;EN:Prometryn;MW:241.4;LV:1
:
<30,Ph,2'4'6:N,5:/S!,1'3:/NH'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromobutide;MW:312.2;EXA:1
+CAT:pesticide;EN:Bromobutide;MW:312.2;LV:1
:
<30,Ph, at 3,!??,!NH!,?O!,/Br,!??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:1
+CAT:pesticide;EN:Bromopropylate;MW:428.12;LV:1
:
<30,Ph, at 3,!2,Ph,6'11:/Br,7:/OH^-45, at 7,30,?O!O,-60,?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexaconazole;MW:314.2;EXA:1
+CAT:pesticide;EN:Hexaconazole;MW:314.2;LV:1
:
<36,?5,1'4=dl,1'3'5:N, at 3,30,!5,-4^30:/OH, at -5,-30,Ph,-3'-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:1
+CAT:pesticide;EN:Hexazinone;MW:252.31;LV:1
:
<30,?6,3=dl,2'4'6:N,2:?,1'5:?O,6:/?6,3:/N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:1
+CAT:pesticide;EN:Benalaxyl;MW:325.4;LV:1
:
<30,Ph, at 3,!2,?O!,N,/Ph'(-5'-1:?),!?!,?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:1
+CAT:pesticide;EN:Benoxacor;MW:260.1;LV:1
:
<90,Ph,3=?6,7:N,10:O,8:?, at 7,!?O!,?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:1
+CAT:pesticide;EN:Heptachlor;MW:373.35;LV:1
:
<30,?6`1.3,3=?5,6'8=dl, at 2,210~wf`1.5,&5~wb,1'2'5'6'9'10^-210'10^-150:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Permethrin;MW:391.30;EXA:1
+CAT:pesticide;EN:Permethrin;MW:391.30;LV:1
:
<-30,?3,2^-35'*2^35:?w, at 1,!!d,?Cl!Cl, at 3,!?O!,O!2,Ph,-4:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Penconazole;MW:284.184;EXA:1
+CAT:pesticide;EN:Penconazole;MW:284.184;LV:1
:
<30,Ph,4'6:/Cl, at 3,!,/!2,!2,|,<30,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pendimethalin;MW:281.3;EXA:1
+CAT:pesticide;EN:Pendimethalin;MW:281.3;LV:1
:
<30,Ph,3'5:/NO2,1'2:?, at 4,!,NH,!?,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:1
+CAT:pesticide;EN:Benfluralin;MW:335.3;LV:1
:
<30,Ph,1'3:/NO2,5:/?F?F!F,2:/N?2'!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:1
+CAT:pesticide;EN:Benfuresate;MW:256.3;LV:1
:
<30,Ph,3=?5,7:O,9:??, at 6,!O!,S?O?O,!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bensulide;MW:397.5;EXA:1
+CAT:pesticide;EN:Bensulide;MW:397.5;LV:1
:
<30,!?!,O!,P,?S,/O'!?!^160>rl,!,S!3,NH!,S?O?O,!Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Myclobutanil;MW:288.8;EXA:1
+CAT:pesticide;EN:Myclobutanil;MW:288.8;LV:1
:
<36,?5,1'4=dl,1'3'5:N, at 3,30,!,/CN^30,/Ph'(4:/Cl)^-30,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methoxychlor;MW:345.644;EXA:1
+CAT:pesticide;EN:Methoxychlor;MW:345.644;LV:1
:
<30,Ph, at 3,!2,Ph,6'11:/O!,7:/?Cl?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Metolachlor;MW:283.8;EXA:1
+CAT:pesticide;EN:Metolachlor;MW:283.8;LV:1
:
<30,Ph,5:/!,3:?, at 4,!N,/?!2'O!,!,?O!2,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mefenacet;MW:298.4;EXA:1
+CAT:pesticide;EN:Mefenacet;MW:298.4;LV:1
:
<12,Ph,3=?5,9=dl,9:N,7:S, at 8,!,O!2,?O!,N?!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:1
+CAT:pesticide;EN:Mefenpyr-diethyl;MW:373.23;LV:1
:
<18,?5,5=dl,4'5:N,3^65:?,1^12'3^-12:/?O!'O!2, at 4,-24,Ph,-3'-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Mepronil;MW:269.3;EXA:1
+CAT:pesticide;EN:Mepronil;MW:269.3;LV:1
:
<30,Ph,2:?, at 3,!?O,!NH!,Ph,-2:/O'!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Molinate;MW:187.3;EXA:1
+CAT:pesticide;EN:Molinate;MW:187.3;LV:1
:
<47,?7,3:N, at 3,!?O!,S!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:1
+CAT:pesticide;EN:Resmethrin;MW:338.4;LV:1
:
<-30,?3,2^-35'*2^35:?w, at 1,!!d,?!,3:/?O!'O!2,|,?5,3'5=dl,2:O,3:/!Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Lenacil;MW:234.3;EXA:1
+CAT:pesticide;EN:Lenacil;MW:234.3;LV:1
:
<30,?6,3=?5,3=dl,6:N,2:NH,1'5:?O,6:/?6
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Halfenprox;MW:477.4;EXA:1
+CAT:pesticide;EN:Halfenprox;MW:477.4;LV:1
:
<30,Ph, at 6,!O!,/F^35,/F^-35,!,Br, at 3,!,!??!,O!2,Ph,-2:/O!'Ph>rl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Paraquat;MW:257.16;EXA:1
+CAT:pesticide;EN:Paraquat;MW:257.16;LV:1
:
Ph, at 4,!Ph,1'10:N?,1^-90'10^90:p_, at 1,@(0'1.2),Cl,n_^15, at 10,@(0'1.2),Cl,n_^15
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1
+CAT:pesticide;EN:Oxine-Copper;MW:351.852;LV:1
:
Ph,4:N,5=Ph, at -4,!O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,-1:N, at 4,&12~vf, at 23,&12~vf
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:1
+CAT:pesticide;EN:Endosulfan;MW:406.904;LV:1
:
<26,?7,7=#1.3'?6, at 11,208~wf`1.45,&8~wb,10=dl,3'5:O,4:S,4:?O,
8'9'10'11'12^-210'12^-150:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1
+CAT:pesticide;EN:Uniconazole-P;MW:291.779;LV:1
:
<30,Ph,6:/Cl, at 3,!!d,!,/OH,!??!, at 8,!,|,?5,2'4=dl,1'2'4:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimesulfazet;MW:336.33;EXA:1
+CAT:pesticide;EN:Dimesulfazet;MW:336.33;LV:1
:
<-60,Ph, at 3,!2,?4,-4:N,-2:??,-3:?O, at 4,30,NH!,S?O?O,!,?F?F!F
;
%******************************************************************************
-CAT:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:1
+CAT:pesticide;EN:Azinphos-methyl;MW:317.318;LV:1
:
<-30,!O!,P,?S,/O!^160,!,S!2,|,?6,-3=?6,2'4'8'10=dl,1'2'3:N,6:?O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:1
+CAT:pesticide;EN:Azoxystorbin;MW:403.394;LV:1
:
<30,Ph,2:/CN, at 3,!O!,Ph,-1'-3:N, at -4,!O!,Ph, at -5,!,//!O!,!?O!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aramite;MW:334.859;EXA:1
+CAT:pesticide;EN:Aramite;MW:334.859;LV:1
:
<30,Ph,6:/??!, at 3,!,O!2,?!,O!,S,?O,!,O!3,Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aldicarb;MW:190.3;EXA:1
+CAT:pesticide;EN:Aldicarb;MW:190.3;LV:1
:
<-30,!S,!??,!!d,N,!O!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Aldoxycarb;MW:222.3;EXA:1
+CAT:pesticide;EN:Aldoxycarb;MW:222.3;LV:1
:
<30,!?O,!NH!,O!,N,!d,!??,!,S?O?O,!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Isoxaflutole;MW:359.319;EXA:1
+CAT:pesticide;EN:Isoxaflutole;MW:359.319;LV:1
:
<30,Ph,6:/?F?F!F, at 4,!,S?O?O,!, at 3,!`1,?O,!`1,<-12,|,?5,1'4=dl,3:O,4:N,2:/?3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Iprovalicarb;MW:320.4;EXA:1
+CAT:pesticide;EN:Iprovalicarb;MW:320.4;LV:1
:
<30,Ph,6:?, at 3,!,!?!,NH!,?O!,??,!NH!,?O!O,!?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Imazalil;MW:297.2;EXA:1
+CAT:pesticide;EN:Imazalil;MW:297.2;LV:1
:
<-30,!,/Ph'(4'6:/Cl),!,O!2,!d, at 1,60,|,?5,2'4=dl,1'3:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:1
+CAT:pesticide;EN:Imidacloprid;MW:255.662;LV:1
:
<30,Ph,1:N,6:/Cl, at 3,!2,|,?5,1:N,3:NH,2://N'!NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Indanofan;MW:340.80;EXA:1
+CAT:pesticide;EN:Indanofan;MW:340.80;LV:1
:
<30,Ph,3=?5,7'9:?O,8^55>lr:/!, at 8,-30,!2,Ph,-2:/Cl, at 11,?3,-2:O
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Indoxacarb;MW:527.837;EXA:1
+CAT:pesticide;EN:Indoxacarb;MW:527.837;LV:1
:
<-6,Ph,3=?5,9=?6,15=dl,10:O,12'13:N,1:/Cl,
@12,!?O!,N,!Ph,-3:/O!'?F?F!F,8^-54`1'15:/?O!'O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oxamyl;MW:219.3;EXA:1
+CAT:pesticide;EN:Oxamyl;MW:219.3;LV:1
:
<-30,!,N?!,?O!,/S!,!d,N,!O!,?O!,NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Oryzalin;MW:346.4;EXA:1
+CAT:pesticide;EN:Oryzalin;MW:346.4;LV:1
:
<30,Ph,1'3:/NO2,5:/S?O?O'!NH2,2:/N?2'!3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:1
+CAT:pesticide;EN:Carbaryl;MW:201.22;LV:1
:
<30,Ph,5=Ph, at 4,!?O,!O!,NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Carpropamid;MW:334.665;EXA:1
+CAT:pesticide;EN:Carpropamid;MW:334.665;LV:1
:
<-30,?3,1:?,2^-35'*2^35:*/Cl,3^70:/!, at 3,!?O!,NH,!?!,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cumyluron;MW:302.802;EXA:1
+CAT:pesticide;EN:Cumyluron;MW:302.802;LV:1
:
<30,Ph, at 4,!??,!NH!,?O!,NH,!2,Ph,-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:1
+CAT:pesticide;EN:Cloquintocet-methyl;MW:335.83;LV:1
:
<90,Ph,4=Ph,2:N,10:/Cl, at 7,!,O!2,?O!O,!?,!5
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Clotianidin;MW:249.673;EXA:1
+CAT:pesticide;EN:Clotianidin;MW:249.673;LV:1
:
<6,?5,3'5=dl,2:S,5:N,1:/Cl, at 3,!2,NH!,/NH!,!d,N,!NO2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chromafenozide;MW:394.515;EXA:1
+CAT:pesticide;EN:Chromafenozide;MW:394.515;LV:1
:
<30,?6,3=?6,5:O,7'9'11=dl,7:?, at 8,!?O,!NH!,N,/??!,!?O,!Ph,-4'-3:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Clomeprop;MW:324.2;EXA:1
+CAT:pesticide;EN:Clomeprop;MW:324.2;LV:1
:
<30,Ph,4'6:/Cl,5:?, at 3,!O,!?!,?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chloridazon;MW:221.6;EXA:1
+CAT:pesticide;EN:Chloridazon;MW:221.6;LV:1
:
<30,?6,3'4:N,2'6=dl,5:?O,1:/NH2,6:/Cl,4:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Chloroxuron;MW:290.745;EXA:1
+CAT:pesticide;EN:Chloroxuron;MW:290.745;LV:1
:
<30,Ph,6:/Cl, at 3,!O!,Ph, at -3,!NH!,?O!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyazofamid;MW:324.783;EXA:1
+CAT:pesticide;EN:Cyazofamid;MW:324.783;LV:1
:
<18,?5,2'5=dl,2'4:N,1:/Cl,3:/CN, at 4,!,S?O?O,!,N?!, at 5,!Ph,-3:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diuron;MW:233.1;EXA:1
+CAT:pesticide;EN:Diuron;MW:233.1;LV:1
:
<30,Ph,1'6:/Cl, at 3,!NH!,?O!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyflufenamid;MW:412.36;EXA:1
+CAT:pesticide;EN:Cyflufenamid;MW:412.36;LV:1
:
<30,Ph,4^20:/?F?F!F,1'2:/F, at 3,!2,NH!,?O!2,Ph, at -10,!d,N!,<-12,O!2,?3
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Diflubenzuron;MW:310.7;EXA:1
+CAT:pesticide;EN:Diflubenzuron;MW:310.7;LV:1
:
<30,Ph,2'4:/F, at 3,!?O,!NH!,?O,!NH!,Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Cyprodinil;MW:225.295;EXA:1
+CAT:pesticide;EN:Cyprodinil;MW:225.295;LV:1
:
<30,Ph,2'4:N,5:?,1:/?3,3:/NH!'Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Simeconazole;MW:293.417;EXA:1
+CAT:pesticide;EN:Simeconazole;MW:293.417;LV:1
:
<36,?5,1'3'5:N,1'4=dl, at 3,30,!,/OH^30,!2,Si,??!,7^-30:/Ph'(4:/F),
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:1
+CAT:pesticide;EN:Dimethirimol;MW:209.29;LV:1
:
<30,?6,3'5=dl,1:?O,2:NH,3:/N?!,4:N,5:?,6:/??!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Dimethomorph;MW:387.86;EXA:1
+CAT:pesticide;EN:Dimethomorph;MW:387.86;LV:1
:
<30,?6,1:O,4:N, at 4,!?O!,!d`1,/Ph'(4:/Cl),!,|,Ph,4'5:/O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Silafluofen;MW:408.588;EXA:1
+CAT:pesticide;EN:Silafluofen;MW:408.588;LV:1
:
<30,Ph, at 5,!O!,Ph,-1:/F, at 10,!4,Si,??,!Ph,-3:/O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Di-allate;MW:270.212;EXA:1
+CAT:pesticide;EN:Di-allate;MW:270.212;LV:1
:
<-30,!?!,N!,?O!,S,!2,!d,!Cl,3:/?!,7:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Daimuron;MW:268.4;EXA:1
+CAT:pesticide;EN:Daimuron;MW:268.4;LV:1
:
<30,Ph, at 4,!??,!NH!,?O,!NH!,Ph,-3:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiacloprid;MW:252.72;EXA:1
+CAT:pesticide;EN:Thiacloprid;MW:252.72;LV:1
:
<30,Ph,1:N,6:/Cl, at 3,!2,<-12,|,?5,1:N,3:S,-4://N'!CN
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:1
+CAT:pesticide;EN:Thiabendazole;MW:201.247;LV:1
:
<30,Ph,3=?5,8=dl,9:NH,7:N, at 8,!,|,?5,1'4=dl,3:S,5:N
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Thiamethoxam;MW:291.71;EXA:1
+CAT:pesticide;EN:Thiamethoxam;MW:291.71;LV:1
:
<30,?6,2:O,4'6:N,6:?, at 5,!dm,N,!NO2, at 4,!2,|,?5,1'3=dl,3:N,5:S,4:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tebuthiuron;MW:228.3;EXA:1
+CAT:pesticide;EN:Tebuthiuron;MW:228.3;LV:1
:
<18,?5,3'5=dl,4'5:N,2:S,1:/??!, at 3,!,N?!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tebufenozide;MW:352.5;EXA:1
+CAT:pesticide;EN:Tebufenozide;MW:352.5;LV:1
:
<30,Ph,6:/!, at 3,!?O,!NH!,N,/??!,!?O,!Ph,-4'-2:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Teflubenzuron;MW:381.1;EXA:1
+CAT:pesticide;EN:Teflubenzuron;MW:381.1;LV:1
:
<30,Ph,2'4:/F, at 3,!?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl,4'6:/F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:1
+CAT:pesticide;EN:Tridemorph;MW:297.5;LV:1
:
<30,?6,3:N,6:O,1'5:?,3:/!12
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Triflumuron;MW:358.701;EXA:1
+CAT:pesticide;EN:Triflumuron;MW:358.701;LV:1
:
<30,Ph,4:/Cl, at 3,!?O,!NH!,?O,!NH!,Ph,-2:/O!'?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Naproanilide;MW:291.35;EXA:1
+CAT:pesticide;EN:Naproanilide;MW:291.35;LV:1
:
<30,Ph,4=Ph, at 8,!O,!?!,?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Novaluron;MW:492.706;EXA:1
+CAT:pesticide;EN:Novaluron;MW:492.706;LV:1
:
<30,Ph,2'4:/F, at 3,!?O,!NH!,?O,!NH!,
Ph,-4:/Cl, at -3,!O!,/F^-35,/F^35,!,/F,!O!,?F?F!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:1
+CAT:pesticide;EN:Pyraclostrobin;MW:387.817;LV:1
:
<30,Ph, at 3,!2,O!,<12,|,?5,2'5=dl,4'5:N, at 4,12,Ph,-3:/Cl,||, at 2,!N,/O!,!?O,!O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pirimicarb;MW:238.291;EXA:1
+CAT:pesticide;EN:Pirimicarb;MW:238.291;LV:1
:
<30,Ph,1'5:N,2'3:?,6:/N?!, at 4,!O!,?O!,N?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenoxycarb;MW:301.35;EXA:1
+CAT:pesticide;EN:Fenoxycarb;MW:301.35;LV:1
:
<30,Ph, at 5,!O!,Ph, at -3,!,O!3,NH!,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenobucarb;MW:207.3;EXA:1
+CAT:pesticide;EN:Fenobucarb;MW:207.3;LV:1
:
<30,Ph,5:/?!2, at 4,!O!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Ferimzone;MW:254.337;EXA:1
+CAT:pesticide;EN:Ferimzone;MW:254.337;LV:1
:
<30,Ph,4:?, at 3,!?,!d,N,!NH!,|,Ph,2'6:N,3'5:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenamidone;MW:311.403;EXA:1
+CAT:pesticide;EN:Fenamidone;MW:311.403;LV:1
:
<18,?5,4=dl,3'5:N,2:?O, at 3,!NH!,Ph,4:/S!,1^52:?w,1^-48:/*Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fenpyroximate;MW:421.49;EXA:1
+CAT:pesticide;EN:Fenpyroximate;MW:421.49;LV:1
:
<-6,?5,3'5=db,1'2:N,2'5:?, at 3,-15,O,!Ph, at 4,!!d,N!,O!2,Ph, at -3,!?O,!O,!4
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Phenmedipham;MW:300.32;EXA:1
+CAT:pesticide;EN:Phenmedipham;MW:300.32;LV:1
:
<30,Ph,5:?, at 3,!NH!,?O!O,!Ph,-4:/NH!'?O!'O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Butafenacil;MW:474.817;EXA:1
+CAT:pesticide;EN:Butafenacil;MW:474.817;LV:1
:
<30,?6,5=dl,1'3:N,1:?,2'4:?O,6:/?F?F!F, at 3,!Ph,-3:/Cl,
@-2,!?O,!O!,??!,?O!,O!2,!d
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flufenacet;MW:363.331;EXA:1
+CAT:pesticide;EN:Flufenacet;MW:363.331;LV:1
:
<6,?5,2'5=dl,1'2:N,4:S,5:/?F?F!F, at 3,!O!,!?O!,N,/?!,!Ph,-3:/F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Flufenoxuron;MW:488.77;EXA:1
+CAT:pesticide;EN:Flufenoxuron;MW:488.77;LV:1
:
<30,Ph,2'4:/F, at 3,!?O,!NH!,?O,!NH!,Ph,-1:/F, at -3,!O!,Ph,-3:/?F?F!F,-1:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Fluridone;MW:329.3;EXA:1
+CAT:pesticide;EN:Fluridone;MW:329.3;LV:1
:
<30,?6,3'6=dl,2:N,2:?,5:?O, at 4,!Ph,-4:/?F?F!F,6:/Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Propaquizafop;MW:443.884;EXA:1
+CAT:pesticide;EN:Propaquizafop;MW:443.884;LV:1
:
<90,Ph,3=?6,8'10=dl,7'10:N,1:/Cl, at 8,!O!,Ph, at -3,!O,!?!,?O,!O,!3,O!,N,!dr,?!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexaflumuron;MW:461.14;EXA:1
+CAT:pesticide;EN:Hexaflumuron;MW:461.14;LV:1
:
<30,Ph,2'4:/F, at 3,!?O,!NH!,?O,!NH!,|,Ph,3'5:/Cl, at 4,!O!,/F^-35,/F^35,!,/F,!F
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Hexathiazox;MW:352.877;EXA:1
+CAT:pesticide;EN:Hexathiazox;MW:352.877;LV:1
:
<30,?6, at 3,!NH!,?O!,<-24,|,?5,1:N,3:S,2:?O,5:?, at 4,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pencycuron;MW:328.84;EXA:1
+CAT:pesticide;EN:Pencycuron;MW:328.84;LV:1
:
<30,Ph,6:/Cl, at 3,!2,N,/?5,!?O,!NH!,Ph
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Bendiocarb;MW:223.228;EXA:1
+CAT:pesticide;EN:Bendiocarb;MW:223.228;LV:1
:
<30,Ph,5=?5,7'9:O,8:??, at 4,!O!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Pentoxazone;MW:353.774;EXA:1
+CAT:pesticide;EN:Pentoxazone;MW:353.774;LV:1
:
<66,?5,5://?!,1:O,3:N,2'4:?O, at 3,!,|,Ph,4:/Cl,6:/F,3:/O!'?5
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Boscalid;MW:343.21;EXA:1
+CAT:pesticide;EN:Boscalid;MW:343.21;LV:1
:
<30,Ph,5:N,4:/Cl, at 3,!?O,!NH!,Ph, at -1,!Ph,-3:/Cl
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:1
+CAT:pesticide;EN:Methabenzthiazuron;MW:221.3;LV:1
:
Ph,3=?5,9=dl,7:S,9:N, at 8,!,N?!,?O,!NH!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:1
+CAT:pesticide;EN:Methoxyfenozide;MW:368.48;LV:1
:
<30,Ph,2:?,1:/O!, at 3,!?O,!NH!,N,/??!,!?O,!Ph,-4'-2:?
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Monolinuron;MW:214.6;EXA:1
+CAT:pesticide;EN:Monolinuron;MW:214.6;LV:1
:
<30,Ph,6:/Cl, at 3,!NH!,?O!,N?!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Lactofen;MW:461.78;EXA:1
+CAT:pesticide;EN:Lactofen;MW:461.78;LV:1
:
<30,Ph,4:/Cl,6:/?F?F!F, at 3,!O!,Ph,-3:/NO2, at -4,!?O!,O,!?!,?O!,O!2
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Linuron;MW:249.1;EXA:1
+CAT:pesticide;EN:Linuron;MW:249.1;LV:1
:
<30,Ph,1'6:/Cl, at 3,!NH!,?O!,N?!,O!
;
%------------------------------------------------------------------------------
-CAT:pesticide;EN:Lufenuron;MW:511.15;EXA:1
+CAT:pesticide;EN:Lufenuron;MW:511.15;LV:1
:
<30,Ph,2'4:/F,
@3,!?O,!NH!,?O,!NH!,Ph,-1'-4:/Cl, at -3,!O!,/F^35,/F^-35,!,/F,!,?F?F!F
;
%******************************************************************************
-CAT:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:1
+CAT:antibacterial;EN:Sulfacetamide;MW:214.239;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,?O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:1
+CAT:antibacterial;EN:Sulfatiazole;MW:255.31;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,?5,1'3=dl,2:N,5:S
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:1
+CAT:antibacterial;EN:Chlopidol;MW:192.039;LV:1
:
<30,Ph,1'3:?,2:N,4'6:/Cl,5:/OH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1
+CAT:antibacterial;EN:Sulfadiadine;MW:250.276;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-5'-1:N
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Levamisole;MW:204.29;EXA:1
+CAT:antibacterial;EN:Levamisole;MW:204.29;LV:1
:
?5,3=?5,6=dl,2:S,4'6:N,7:/Ph
;
%------------------------------------------------------------------------------
CAT:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;
-MW:239.29;EXA:1
+MW:239.29;LV:1
:
<30,Ph,3=?5,8=dl,7:N,9:NH,8:/NH2,6:/S?O?O'!3
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:1
+CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-1:N
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1
+CAT:antibacterial;EN:Marbofloxacin;MW:362.361;LV:1
:
<30,Ph,3'2--7=?6,9=dl,6:/F,7'13:N,11:O,9:/COOH,10:?O,13:?, at 1,!,?6,-6:N,-3:N?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
+CAT:antibacterial;EN:Sulfamerazine;MW:264.303;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-5'-1:N,-4:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:1
+CAT:antibacterial;EN:Trimethoprim;MW:290.323;LV:1
:
<30,Ph,1'5:N,2'6:/NH2,3:/!Ph'(4'5'6:/O!)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1
+CAT:antibacterial;EN:Ofloxacin;MW:361.373;LV:1
:
<30,Ph,3'2--7=?6,9=dl,7:N,11:O,6:/F,9:/COOH,10:?O,13:?,1:/?6'(1:N)'(4:N?)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
+CAT:antibacterial;EN:Ciprofloxacin;MW:331.347;LV:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O,1:/?6'(1:N)'(4:NH)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:1
+CAT:antibacterial;EN:Enrofloxacin;MW:359.401;LV:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O, at 1,!,?6,-6:N,-3:N?2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1
+CAT:antibacterial;EN:Danofloxacin;MW:357.385;LV:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10:?O,
@1,!,|,?6, at 2,-200`1.1,&5,1'4:N,4:?w
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1
+CAT:antibacterial;EN:Ormetoprim;MW:274.324;LV:1
:
<30,Ph,1'5:N,2'6:/NH2, at 3,!2,|,Ph,2:?,4'5:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1
+CAT:antibacterial;EN:Sulfadimidine;MW:278.33;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,2'4:N,3'5:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:1
+CAT:antibacterial;EN:Orbifloxacin;MW:395.382;LV:1
:
<30,Ph,3=?6,9=dl,7:N,2'5'6:/F,7:/?3,9:/COOH,10:?O, at 1,!,|,?6,1:N,3'5:?w,4:NH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:1
+CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,5'6:N,4:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:1
+CAT:antibacterial;EN:Sarafloxacin;MW:385.371;LV:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10:?O, at 1,!,?6,-6:N,-3:NH,7:/Ph'(4:/F)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Difloxacin;MW:399.398;EXA:1
+CAT:antibacterial;EN:Difloxacin;MW:399.398;LV:1
:
<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,7:/Ph'(4:/F),1:/?6'(1:N)'(4:N?)
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:1
+CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,2'4:N,3:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:1
+CAT:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,5'6:N,4:/Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:1
+CAT:antibacterial;EN:Sulfadoxine;MW:310.328;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,4'6:N,2'3:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1
+CAT:antibacterial;EN:Sulfamethoxazole;MW:253.276;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,?5,2'5=dl,4:O,5:N,3:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:1
+CAT:antibacterial;EN:Pirimethamin;MW:248.714;LV:1
:
<30,Ph,6:/Cl, at 3,!Ph,-2'-4:N,-1:/!,-3'-5:/NH2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxibendazole;MW:249.27;EXA:1
+CAT:antibacterial;EN:Oxibendazole;MW:249.27;LV:1
:
<30,Ph,3=?5,9=dl,7:NH,9:N,1:/O!3,8:/NH!'?O'!O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:1
+CAT:antibacterial;EN:Oxolinic acid;MW:261.233;LV:1
:
<30,Ph,3=?6,6=?5,9=dl,7:N,11'13:O,10:?O,7:/!,9:/COOH
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:1
+CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,?O,!Ph
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Ethopabate;MW:237.255;EXA:1
+CAT:antibacterial;EN:Ethopabate;MW:237.255;LV:1
:
<30,Ph,1:/NH!'?O!,3:/O!2,4:/?O!'O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:1
+CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,|,Ph,2'4:N,3'5:/O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:1
+CAT:antibacterial;EN:Sulfaquinoxaline;MW:300.337;LV:1
:
<30,Ph,1:/NH2, at 4,!,S?O?O,!NH!,Ph,-4=Ph,-5'-2:N
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:1
+CAT:antibacterial;EN:Nalidixic acid;MW:232.239;LV:1
:
<30,Ph,3=?6,9=dl,5'10:N,6:?,7:?O,8:/COOH,10:/!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:1
+CAT:antibacterial;EN:Flubendazole;MW:313.288;LV:1
:
<30,Ph,3=?5,9=dl,7:NH,9:N, at 1,!?O,!Ph,-2:/F,8:/NH!'?O!'O!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:1
+CAT:antibacterial;EN:Flumequine;MW:261.225;LV:1
:
<30,Ph,3'2--7=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,13:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:1
+CAT:antibacterial;EN:Sulfanitran;MW:335.334;LV:1
:
<30,Ph, at 1,!NH!,?O!, at 4,!,S?O?O,!NH!,Ph,-3:/NO2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:1
+CAT:antibacterial;EN:Xylazine;MW:220.334;LV:1
:
<30,?6,3=dl,2:S,4:N, at 3,!NH!,Ph,-5'-1:?
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Famphur;MW:325.3;EXA:1
+CAT:antibacterial;EN:Famphur;MW:325.3;LV:1
:
<-30,!O!,P,?S,/O!^160,!O!,Ph,-3:/S?O?O!'N?!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Lincomycin;MW:406.54;EXA:1
+CAT:antibacterial;EN:Lincomycin;MW:406.54;LV:1
:
<6,?5,5:N,5:?w,2:*/!2,
@3,!z,?O,!NH!,!wb,?6,-1:O,*-3'-4'-5:*/OH,-2:/*S!,8:/?!'OH^-30>lr
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:1
+CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;LV:1
:
<18,?5,2'5=dl,2:N,4:S,3:/NH!'?O!,5:/NO2
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Chlorsulon;MW:380.66;EXA:1
+CAT:antibacterial;EN:Chlorsulon;MW:380.66;LV:1
:
<30,Ph,6:/NH2,1'3:/S?O?O'!NH2, at 4,!,/Cl,60~dl,?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Florfenicol;MW:358.21;EXA:1
+CAT:antibacterial;EN:Florfenicol;MW:358.21;LV:1
:
<30,Ph,1:/S?O?O!, at 4,!,/OH,!,/!F,!NH!,?O!,?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Thiamphenicol;MW:356.22;EXA:1
+CAT:antibacterial;EN:Thiamphenicol;MW:356.22;LV:1
:
<30,Ph,1:/S?O?O!, at 4,!,/OH,!,/!OH,!`1.1,NH,!`1.1,?O!,?Cl!Cl
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:1
+CAT:antibacterial;EN:Oxadiargyl;MW:341.19;LV:1
:
<30,Ph,1'3:/Cl,6:/O!2'!t, at 4,!,|,?5,2=dl,1'2:N,4:O,5:?O,3:/??!
;
%------------------------------------------------------------------------------
-CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:1
+CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;LV:1
:
<30,?6,6=dl,4:N,2:O,1:?,5:?O,6:/Ph, at 4,!??,!Ph,-4'-2:/Cl
;
%------------------------------------------------------------------------------
-CAT:biological;EN:Pyrrolnitrin;MW:257.07;EXA:1
+CAT:biological;EN:Pyrrolnitrin;MW:257.07;LV:1
:
<30,Ph, at 3,!,?5,8'11=db,1'11:/Cl,9:NH,2:/NO2
;
%******************************************************************************
-CAT:antibiotics;EN:Vancomycin;MW:1449.25;EXA:9
+CAT:antibiotics;EN:Vancomycin;MW:1449.25;LV:9
:
<-30,!12`1,1'3'12=zf,7=wf,#1,60,60,Ph, at -3,!O!,Ph, at -4,!O!,Ph, at -3,!,&1,
@7,&26,@$1,60,60,NH,60,-60,Ph, at -1,!Ph, at -2,&4,##,
@@ -3189,7 +3189,7 @@
@-1,!z,O,!wb,|,#.7,?6,6:O,*3^35'5:?w,3^-35:/NH2,4:/*OH
;
%------------------------------------------------------------------------------
-CAT:marine toxine;EN:Okadaic acid;MW:805.00;EXA:9
+CAT:marine toxine;EN:Okadaic acid;MW:805.00;LV:9
:
<30,?6, at 4,?6, at -4,!4,<-12,?5, at -3,<-12,?6,-3=?6, at -3,!w,!3,
?6, at -4,?6, at 6,!2,?z^-40,*/OH^20,!?O!,OH,
@@ -3197,7 +3197,7 @@
32:*/H^60,10:?,12'31'*37:?w,27:?d,28:/OH,3'29:/*OH
;
%------------------------------------------------------------------------------
-CAT:marine toxine;EN:Ciguatoxine-1B;MW:1111.31;EXA:9
+CAT:marine toxine;EN:Ciguatoxine-1B;MW:1111.31;LV:9
:
<30,?7,-5'-3=?6,-3'-3=?7,-4=?9,-3=?7,-4=?6,-3=?8,-5=?6,-3=?7,-4=?6, at -2,?5,
-5=zf,-1=wb,6'19'28'32=db,2'11'12'20'21'32'33'41'42'51'52'60'64:O,
@@ -3207,7 +3207,7 @@
@1,!,!dl,!,/*OH,!2,OH
;
%------------------------------------------------------------------------------
-CAT:marine toxine;EN:Ciguatoxine-3C;MW:1023.25;EXA:9
+CAT:marine toxine;EN:Ciguatoxine-3C;MW:1023.25;LV:9
:
<30,?7,-5'-3=?6,-3=?7,-3=?8,-5=?9,-3=?7,-4=?6,-3=?8,-5=?6,-3=?7,-4=?6, at -2,?5,
-5=zf,-1=wb,6'19'28'33=db,2'11'12'20'21'33'34'42'43'52'53'61'65:O,
@@ -3216,7 +3216,7 @@
36^60'*47'57'*58'59:?w`.8,*8'37'*56:*/OH
;
%------------------------------------------------------------------------------
-CAT:marine toxine;EN:Maitotoxin;MW:3425.86;EXA:9
+CAT:marine toxine;EN:Maitotoxin;MW:3425.86;LV:9
:
<55.8,?6,-4=?7,-4'-3'-3'-3=?6, at -3,!4,?6,-4'-3'-3'-3=?6, at -3,!,?6,-3=?6,
@-3,!4,60,<-30,?6,-3=?6, at -3,30,<30,?6,-3'-3=?6,-3=?7,-4'-3'-3=?6,
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp 2025-08-31 19:22:00 UTC (rev 76198)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mp 2025-08-31 19:22:11 UTC (rev 76199)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 5.26 Copyright (c) 2013-2025 Akira Yamaji
+% mcf2graph ver 5.27 Copyright (c) 2013-2025 Akira Yamaji
%
% Permission is hereby granted, free of charge, to any person obtaining a copy of this software
% and associated documentation files (the "Software"), to deal in the Software without restriction,
@@ -22,66 +22,65 @@
% This package is located at : http://www.ctan.org/pkg/mcf2graph
% Suggestion or request mail to : mcf2graph at gmail.com
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-message "* This is mcf2graph ver 5.26 2025.08.24";
+message "* This is mcf2graph ver 5.27 2025.08.31";
tracingstats:=1; prologues:=3;
%-------------------------------------------------------------------------------------------------
-newinternal string EN_,tempc,temps,blanks,lines,atoms,forbiddens,firstc,file_input,file_output;
+newinternal string EN_,tempc,temps,lines,atoms;
newinternal numeric nA,nB,nC,nD,nE,nL,nN,nP,nR,nS,nU,nX,nY,pX,pY,pB,pcode_int;
numeric save_num[],pcode_x[][],pcode_y[][],param_e[][],pcode_cnt[],tbl_atom[],tbl_group[][],
- tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],
- unit_lines[],info[],lenw[],mcode_x[],mcode_y[],mcode_b[],error_type[],error_e[],error_b[];
-string row[][],save_str[],tbl_atoms[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[],rw[],error_s[],
- warning_s[],lib_tag[][],lib_val[][],block_s[],mc,op,ex,ad,default_library,No,EN,LN,FM,MW,
- MI,CAT,JN,CAS,USE,EXA,default_temp_file,mpfont,atomfont,numberfont;
+ tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],error_e[],
+ error_b[],unit_lines[],unit_info[],lenw[],mcode_x[],mcode_y[],mcode_b[],error_type[];
+string row[][],save_str[],tbl_atoms[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[],error_s[],
+ warning_s[],lib_tag[][],lib_val[][],block_s[],mc,op,ex,ad,libm,No,EN,LN,FM,MW,MI,CAT,JN,
+ CAS,USE,LV,mpfont,atomfont,numberfont,forbiddens,blanks,file_input,file_output;
pair save_pair[],msize,mposition,fsize,fmargin;
boolean bA;
color rgb_black,rgb_gray,rgb_silver,rgb_white,rgb_blue,rgb_navy,rgb_teal,rgb_green,rgb_lime,
rgb_aqua,rgb_yellow,rgb_red,rgb_fuchsia,rgb_olive,rgb_purple,rgb_maroon;
%-------------------------------------------------------------------------------------------------
-rgb_black:= (0,0,0); rgb_gray:=(.5,.5,.5); rgb_silver:=(.75,.75,.75); rgb_white:=(1,1,1);
-rgb_blue:= (0,0,1); rgb_yellow:=(1,1,0); rgb_navy:=(1,1,0); rgb_teal:=(0,.5,.5);
-rgb_green:= (0,.5,0); rgb_lime:=(0,1,0); rgb_aqua:=(0,1,1); rgb_yellow:=(1,1,0);
-rgb_red:= (1,0,0); rgb_fuchsia:=(1,0,1); rgb_olive:=(.5,.5,0); rgb_purple:=(.5,0,.5);
-rgb_maroon:=(.5,0,0);
+rgb_black=(0,0,0); rgb_gray=(.5,.5,.5); rgb_silver=(.75,.75,.75); rgb_white=(1,1,1);
+rgb_blue=(0,0,1); rgb_yellow=(1,1,0); rgb_navy=(1,1,0); rgb_teal=(0,.5,.5);
+rgb_green=(0,.5,0); rgb_lime=(0,1,0); rgb_aqua=(0,1,1); rgb_red=(1,0,0);
+rgb_fuchsia=(1,0,1); rgb_olive=(.5,.5,0); rgb_purple=(.5,0,.5); rgb_maroon=(.5,0,0);
%-------------------------------------------------------------------------------------------------
+blanks= " "; forbiddens=" &()[]{}^=;!'+,`~";
+%-------------------------------------------------------------------------------------------------
fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_frame:=sw_trimming:=sw_ext_all:=sw_omit:=0;
-sw_output:=sw_numbering:=tag_cnt:=rw_cnt:=pcode_all:=MW_n:=f_expand:=0;
+sw_output:=sw_numbering:=tag_cnt:=pcode_all:=MW_n:=f_expand:=0;
%-------------------------------------------------------------------------------------------------
-for s="No","EN","JN","LN","MW","MI","FM","CAT","CAS","USE","EXA": tag[incr tag_cnt]:=s; endfor
-Fig:=1; Mcode:=2; Info:=4; Report:=8; MOL2k:=16; MOL3k:=32; Atom:=2; Bond:=4; All:=8;
-Group:=8; Mol:=16; Outside:=1; Inside:=2; Bothside:=Outside+Inside;
+for s="No","EN","JN","LN","MW","MI","FM","CAT","CAS","USE","LV": tag[incr tag_cnt]:=s; endfor
+Fig=1; Mcode=2; Info=4; Report=8; MOL2k=16; MOL3k=32; Atom=2; Bond=4; All=8; Group=8; Mol=16;
+Outside=1; Inside=2; Bothside:=Outside+Inside;
%-------------------------------------------------------------------------------------------------
-BRS:=ASCII("{");BRE:=ASCII("}");BKS:=ASCII("[");BKE:=ASCII("]");BSL:=ASCII("\");DQT:=ASCII(ditto);
-PRS:=ASCII("(");PRE:=ASCII(")");QES:=ASCII("?");DLL:=ASCII("$");
-CMA:=ASCII(",");EQU:=ASCII("=");AST:=ASCII("*");SLS:=ASCII("/");GTN:=ASCII("<");LTN:=ASCII(">");
-AMP:=ASCII("&");HSH:=ASCII("#");HAT:=ASCII("^");TLD:=ASCII("~");BQT:=ASCII("`");CLN:=ASCII(":");
-AMK:=ASCII("@");QUT:=ASCII("'");BAR:=ASCII("|");PLS:=ASCII("+");MIS:=ASCII("-");BLK:=ASCII(" ");
+BRS=ASCII("{"); BRE=ASCII("}"); BKS=ASCII("["); BKE=ASCII("]"); BSL=ASCII("\"); DQT=ASCII(ditto);
+PRS=ASCII("("); PRE=ASCII(")"); QES=ASCII("?"); DLL=ASCII("$"); SMC=ASCII(";"); PCT=ASCII("%");
+CMA=ASCII(","); EQU=ASCII("="); AST=ASCII("*"); SLS=ASCII("/"); GTN=ASCII("<"); LTN=ASCII(">");
+AMP=ASCII("&"); HSH=ASCII("#"); HAT=ASCII("^"); TLD=ASCII("~"); BQT=ASCII("`"); CLN=ASCII(":");
+AMK=ASCII("@"); QUT=ASCII("'"); BAR=ASCII("|"); PLS=ASCII("+"); MIS=ASCII("-"); BLK=ASCII(" ");
%=================================================================================================
-default_library:="main_lib.mcf"; default_temp_file:="temp.mcf";
-mpfont:="uhvr8r"; atomfont:=numberfont:="draw"; defaultfont:=mpfont; let ef=elseif;
+libm:="main_lib.mcf"; mpfont:="uhvr8r"; atomfont:=numberfont:="draw"; defaultfont:=mpfont;
+%-------------------------------------------------------------------------------------------------
+let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let +++ = ++;
+let ISP=intersectionpoint; def ]]]=] ] ] enddef; let ef=elseif;
%--default ahangle=45---------------------------------------------------------------------
if ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
ef ahangle=2: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
-ef ahangle=45: outputformat:="svg"; % svg format *default
-fi
+ef ahangle=45: outputformat:="svg"; fi % svg format *default
%--default ahlength=4---------------------------------------------------------------------
if ahlength=3: sw_output:=Fig; f_expand:=1; % output figure(expanded)
ef ahlength=4: sw_output:=Fig; % output figure *default
ef ahlength=5: sw_output:=MOL2k; f_expand:=1; % output MOL(V2000)
ef ahlength=6: sw_output:=MOL3k; f_expand:=1; % output MOL(V3000)
-ef ahlength=7: sw_output:=Report; % output report
-fi
+ef ahlength=7: sw_output:=Report; fi % output report
%-- default bboxmargin=2------------------------------------------------------------------
if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(EN,(0,0));)
ef bboxmargin=4: sw_output:=Fig+Report;
ext(defaultfont:=mpfont; defaultscale:=.3;
- label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));)
-fi
+ label.rt(EN&" / "&MW&" / "&decimal(MW_n-scantokens(MW)),(0,0));) fi
%--default outputtemplate:="%j-%3c."&"svg"------------------------------------------------
if outputformat="svg": outputtemplate:="%3c-%{EN_}.svg";
ef outputformat="png": if hppp=0.12: outputtemplate:="p06_%3c-%{EN_}.png";
- ef hppp=0.06: outputtemplate:="p12_%3c-%{EN_}.png"; fi
-fi
+ ef hppp=0.06: outputtemplate:="p12_%3c-%{EN_}.png"; fi fi
%-----------------------------------------------------------------------------------------
message "* jobname="&jobname;
message "* numbersystem="&numbersystem;
@@ -98,9 +97,6 @@
ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5;
lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100;
%-------------------------------------------------------------------------------------------------
-let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let +++ = ++;
-let ISP=intersectionpoint; def ]]]=] ] ] enddef; vardef Incr suffix $ == $:=$+1; $ enddef;
-%-------------------------------------------------------------------------------------------------
def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef;
def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
def wpcs expr n= withpen pencircle scaled n enddef;
@@ -108,6 +104,7 @@
def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
def puts expr s= write s to file_output enddef;
%-------------------------------------------------------------------------------------------------
+vardef Incr suffix $ == $:=$+1; $ enddef;
vardef frac primary n= n-floor n enddef;
vardef iif(expr a,b,c)=if a: b else: c fi enddef;
vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
@@ -116,16 +113,14 @@
vardef fdr(expr n)(expr s)=
if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef;
vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
-%-------------------------------------------------------------------------------------------------
-blanks:= " "; forbiddens:=" &()[]{}^=;!'+,`~";
-for s="*/*","/*","*/","//","##","||":rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor
+vardef subc(expr s,n)= substring(n-1,n) of s enddef;
%=================================================================================================
-pcode_emb_start:=1001; % 1001 => 1900 for embedded pcode (max 900)
-pcode_emi_start:=1901; % 1901 => 2000 for embedded internal pcode (max 100)
-pcode_usr_start:=2001; % 2001 => 3000 for user pcode (max 1000)
-pcode_int_start:=3000; % 3001 => 4000 for internal pcode (max 1000)
+pcode_emb_start=1001; % 1001 => 1900 for embedded pcode (max 900)
+pcode_emi_start=1901; % 1901 => 2000 for embedded internal pcode (max 100)
+pcode_usr_start=2001; % 2001 => 3000 for user pcode (max 1000)
+pcode_int_start=3000; % 3001 => 4000 for internal pcode (max 1000)
%-------------------------------------------------------------------------------------------------
-def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
+def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list=nA; nA:=nA+1; endfor enddef;
def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_tmp_rot,
_tmp_env,_tmp_len,_chg_len,_get_len,_set_len,_rot_ang,_adj_ang,_chg_env,_set_colorA,_set_colorB,
_group_si,_group_dm,_group_wf,_group_zf,_set_adrA,_set_adrB,_mk_bond,_set_atom,_auto_ang,
@@ -146,8 +141,7 @@
nA:=nB:=nC:=0;
for list=t: if numeric list: save_num[incr nA]:=list;
ef pair list: save_pair[incr nB]:=list;
- ef string list: save_str[incr nC]:=list;
- fi
+ ef string list: save_str[incr nC]:=list; fi
endfor
enddef;
%-------------------------------------------------------------------------------------------------
@@ -155,8 +149,7 @@
nA:=nB:=nC:=0;
for list=t: if numeric list: if save_num[incr nA]<>list: save_num[nA]:=list; fi
ef pair list: if save_pair[incr nB]<>list: save_pair[nB]:=list; fi
- ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi
- fi
+ ef string list: if save_str[incr nC]<>list: save_str[nC]:=list; fi fi
endfor
enddef;
%-------------------------------------------------------------------------------------------------
@@ -164,19 +157,18 @@
nA:=nB:=nC:=0;
forsuffixes list=t: if numeric list: if list<>save_num[incr nA]: list:=save_num[nA]; fi
ef pair list: if list<>save_pair[incr nB]: list:=save_pair[nB]; fi
- ef string list: if list<>save_str[incr nC]: list:=save_str[nC]; fi
- fi
+ ef string list: if list<>save_str[incr nC]: list:=save_str[nC]; fi fi
endfor
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfigm=
begingroup
- save '',`,``,//,@,#,#@,##,|=,|<,**,++,f_ext,blen,ext,add,ang_br,fw_n,bw_n,adr_n,at_cmm,
+ save '',`,``,//,@,#,#@,##,|=,|<,**,++,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_cmm,
bond_cntA,warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,lineB,
sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,mol_pic,color_list,
- no,mw,mi,fm,group_num,f_line,f_type,ay,bx,by,pcnt;
+ no,mw,mi,fm,group_num,f_type,ay,bx,by,pcnt;
numeric hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],bond_num[],
- wdM[],htM[],chargeA[],addA[],add_rot[];
+ wdM[],htM[],chargeA[],addA[],add_rot[];
pair posA[],posM[][];
string mi,fm,mw;
picture mol_pic[];
@@ -183,7 +175,7 @@
color color_list[];
%-----------------------------------------------------------------------------------------------
store_par(parameter_list);
- mc:=ex:=ad:=op:=mw:=mi:=fm:=""; No:=EN:=JN:=LN:=MW:=FM:=MI:=CAS:=CAT:=EXA:=USE:="-";
+ mc:=ex:=ad:=op:=mw:=mi:=fm:=""; No:=EN:=JN:=LN:=MW:=FM:=MI:=CAS:=CAT:=LV:=USE:="-";
f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=param_int:=warning_cnt:=error_cnt:=0;
let ext=ext_to_fig; let add=add_to_molecule; let ++=add_to_molecule; let **=ext_to_fig;
def '' = define_parts enddef; def // = drawm enddef; def @ expr p = mposition:=p; enddef;
@@ -238,8 +230,8 @@
if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi
if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi
restore_par(parameter_list);
+ message "["&decimal(fig_num)&"]EN:"&EN; message "";
endgroup;
- message "["&decimal(fig_num)&"]EN:"&EN; message "";
enddef;
%=================================================================================================
def readm(text t)=
@@ -248,50 +240,41 @@
mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=substring(fw_n,bw_n) of list; mc:=mc&mc[mc_row];
endfor
enddef;
-%=================================================================================================
-def getm(expr a)=if string a:read_unit(get_adr("EN",a)) ef numeric a:read_unit(a) fi enddef;
%-------------------------------------------------------------------------------------------------
+def getm(expr a)= if string a: read_unit(get_adr("EN",a)) ef numeric a: read_unit(a) fi enddef;
+%-------------------------------------------------------------------------------------------------
def read_unit(expr n)=
f_line:=0;
if (n>=1)and(n<=ucount):
- for i=1 upto info[n]:
+ for i=1 upto unit_info[n]:
for j=1 upto tag_cnt: if lib_tag[n][i]=tag[j]: scantokens(tag[j]):=lib_val[n][i]; fi endfor
endfor
for i=1 upto unit_lines[n]:
- lines:=row[n][i]; firstc:=substring(0,1) of lines; exitif firstc=";";
- if firstc=":": f_line:=1; ef firstc="=": f_line:=2; ef firstc="*": f_line:=3;
- ef firstc="+": f_line:=4; ef firstc="%":
- else:
- fw_n:=scan_char(" ",lines,1,1)-1;
- lines:=substring(fw_n,length(lines)) of lines;
- if f_line=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=lines; mc:=mc&lines;
- ef f_line=2: op[incr op_row]:=lines; op:=op&lines;
- ef f_line=3: ex[incr ex_row]:=lines; ex:=ex&lines;
- ef f_line=4: ad[incr ad_row]:=lines; ad:=ad&lines;
- fi
+ lines:=row[n][i]; firsta:=ASCII(lines); exitif firsta=SMC;
+ if firsta=CLN: f_line:=1; ef firsta=EQU: f_line:=2; ef firsta=AST: f_line:=3;
+ ef firsta=PLS: f_line:=4; ef firsta=PCT:
+ else: fw_n:=scan_char(" ",lines,1,1)-1; temps:=substring(fw_n,length(lines)) of lines;
+ if f_line=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=temps; mc:=mc&temps;
+ ef f_line=2: op[incr op_row]:=temps; op:=op&temps;
+ ef f_line=3: ex[incr ex_row]:=temps; ex:=ex&temps;
+ ef f_line=4: ad[incr ad_row]:=temps; ad:=ad&temps; fi
fi
endfor
fi
enddef;
-%=================================================================================================
+%-------------------------------------------------------------------------------------------------
vardef get_adr(expr t,v)=
- adr_n:=0;
- for n=1 upto ucount:
- for i=1 upto info[n]:
- for j=1 upto tag_cnt: if (lib_tag[n][i]=t)and(lib_val[n][i]=v): adr_n:=n; fi endfor
- exitif adr_n>=1;
- endfor
- endfor
- message if adr_n>1: "* found [" else: "* not found [" fi &v&"]"&"("&decimal(adr_n)&")";
+ save adr_n; adr_n:=0;
+ for i=1 upto ucount:
+ for j=1 upto unit_info[i]:
+ if (lib_tag[i][j]=t)and(lib_val[i][j]=v): adr_n:=i; fi exitif adr_n>=1; endfor endfor
adr_n
enddef;
%-------------------------------------------------------------------------------------------------
-def putm=
- if op_row>=1: scantokens(op) fi
- if mc_row>=1: drawm(mc) fi
- if ad_row>=1: add(scantokens(ad)) fi
- if ex_row>=1: ext(scantokens(ex)) fi
-enddef;
+def putm= if op_row>=1: scantokens(op) fi
+ if mc_row>=1: drawm(mc) fi
+ if ad_row>=1: add(scantokens(ad)) fi
+ if ex_row>=1: ext(scantokens(ex)) fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef define_parts(text t)=
pcode_num:=pcode_num+1; read_mcf_token(pcode_num)(t); pcode_num enddef;
@@ -301,13 +284,12 @@
def move_pos(expr n) =
<$0,angle(pcode_y[n][1],pcode_y[n][2])~nl`length(pcode_y[n][1],pcode_y[n][2]),<$0 enddef;
%-------------------------------------------------------------------------------------------------
-error_s[1]:="*Lack argument "; error_s[2]:="*Extra argument "; error_s[3]:="*Forbidden char ";
-error_s[4]:="*Invalid adrA "; error_s[5]:="*Invalid adrB "; error_s[6]:="*Unknown found ";
-error_s[7]:="*Not match ( ) ";
+error_s[1]="*Lack argument "; error_s[2]="*Extra argument "; error_s[3]="*Forbidden char ";
+error_s[4]="*Invalid adrA "; error_s[5]="*Invalid adrB "; error_s[6]="*Unknown found ";
+error_s[7]="*Not match ( ) ";
def message_error(expr n,e) =
error_b[incr error_cnt]:=n; error_e[error_cnt]:=e;
- message "["AND decimal(fig_num)AND"]"AND error_s[e]; message "";
-enddef;
+ message "["AND decimal(fig_num)AND"]"AND error_s[e]; message ""; enddef;
%-------------------------------------------------------------------------------------------------
vardef abs_adress primary n = if numeric n:: n-4095 else:: _nop fi enddef;
primarydef a from_until b = a for i==a+1 upto b:: 'i endfor enddef;
@@ -369,8 +351,7 @@
if tempc="'": qut_cnt:=qut_cnt+1;
ef tempc="(": prs_cnt:=prs_cnt+1;
ef tempc=")": pre_cnt:=pre_cnt+1;
- ef (tempc=":")or(tempc="="): at_colequ:=j;
- fi
+ ef (tempc=":")or(tempc="="): at_colequ:=j; fi
exitif at_colequ>0;
endfor
if (at_colequ>0)and(qut_cnt>0)and(prs_cnt=pre_cnt):
@@ -379,14 +360,12 @@
tempc:=substring(j-1,j) of block_s[i];
temps:=substring(j-1,j+1) of block_s[i];
if (tempc="^")or(tempc="`")or(tempc="~")or(tempc=">")or(tempc="_")or(temps="--"):
- binop_cnt:=1;
- fi
+ binop_cnt:=1; fi
exitif binop_cnt>0;
endfor
if binop_cnt>0:
block_s[i]:="$$("&substring(0,at_colequ-1) of block_s[i]&")"&
- substring(at_colequ-1,len_block) of block_s[i];
- fi
+ substring(at_colequ-1,len_block) of block_s[i]; fi
fi
else: message_error(i,error_type[i]);
fi
@@ -398,15 +377,12 @@
if error_type[i]==0::
for list==scantokens(block_s[i])::
if known list::
- if pair list:: mcode_x[Incr mcode_cnt]:=xpart(list); mcode_y[mcode_cnt]:=ypart(list);
- mcode_b[mcode_cnt]:=i;
- ef numeric list::
- if list==_nop:: message_error(i,6);
- ef list>=pcode_emb_start:: expand_pcode(list,i);
- else:: mcode_x[Incr mcode_cnt]:=_mk_bond; mcode_y[mcode_cnt]:=list;
- mcode_b[mcode_cnt]:=i;
- fi
- fi
+ if numeric list:: if list>=pcode_emb_start:: expand_pcode(list,i);
+ ef list==_nop:: message_error(i,6);
+ else:: mcode_x[Incr mcode_cnt]:=_mk_bond; mcode_y[mcode_cnt]:=list;
+ mcode_b[mcode_cnt]:=i; fi
+ ef pair list:: mcode_x[Incr mcode_cnt]:=xpart(list);
+ mcode_y[mcode_cnt]:=ypart(list); mcode_b[mcode_cnt]:=i; fi
else:: message_error(i,6); fi
endfor
fi
@@ -423,10 +399,9 @@
if pair list::
pcode_x[n][Incr pcode_cnt[n]]:=xpart(list); pcode_y[n][pcode_cnt[n]]:=ypart(list);
ef numeric list::
- if list==_nop::
- ef list>=pcode_emb_start:: pcode_x[n][Incr pcode_cnt[n]]:=list;
- else:: pcode_x[n][Incr pcode_cnt[n]]:=_mk_bond; pcode_y[n][pcode_cnt[n]]:=list;
- fi
+ if list>=pcode_emb_start:: pcode_x[n][Incr pcode_cnt[n]]:=list;
+ ef list==_nop:: message_error(0,6);
+ else:: pcode_x[n][Incr pcode_cnt[n]]:=_mk_bond; pcode_y[n][pcode_cnt[n]]:=list; fi
fi
fi
endfor
@@ -437,9 +412,7 @@
for i==1 upto pcode_cnt[a]::
if pcode_x[a][i]>=pcode_emb_start:: expand_pcode(pcode_x[a][i],b);
else:: mcode_x[Incr mcode_cnt]:=pcode_x[a][i]; mcode_y[mcode_cnt]:=pcode_y[a][i];
- mcode_b[mcode_cnt]:=b;
- fi
- endfor
+ mcode_b[mcode_cnt]:=b; fi endfor
enddef;
%-------------------------------------------------------------------------------------------------
vardef read_adr(text t)=
@@ -495,8 +468,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) for i==3 upto b:: MB(360 DIV b) endfor
- CP(_set_len,_end) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
-enddef;
+ CP(_set_len,_end) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef;
%-------------------------------------------------------------------------------------------------
def fuse_ring_bonds(expr s,e,b,c) =
CP(_jp_bond,s) CP(_rot_ang,180)
@@ -504,16 +476,13 @@
ef b==5:: if c==2:: CP(_set_len,1.25) MB(80) ef c==3:: CP(_set_len,1.1) MB(78) MB(72) fi
ef b==4:: CP(_set_len,1.225) MB(105)
fi
- CP(_set_len,_end) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi
-enddef;
+ CP(_set_len,_end) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi enddef;
%-------------------------------------------------------------------------------------------------
def fuse_ring_size(expr a,b,c) =
CP(_jp_bond,a) CP(_rot_ang,180) CP(_set_len,c)
if b==5:: MB(72-((10c-9) MUL 1.5)) MB(63+10c) MB(63+10c)
- ef b==6:: MB(68-10c) for i==1 upto 3:: MB(60+(5c-4)) endfor
- fi
- CP(_set_len,_end) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
-enddef;
+ ef b==6:: MB(68-10c) for i==1 upto 3:: MB(60+(5c-4)) endfor fi
+ CP(_set_len,_end) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef;
%=================================================================================================
vardef set_bond(expr a,b) =
pcode_cnt[Incr pcode_int]:=0;
@@ -533,8 +502,7 @@
if pcode_x[a][i]==_numeric::
if b==Ph1:: fuse_ring(ay,6) DL(-2) DL(-4)
ef b==Ph2:: fuse_ring(ay,6) DL(-1) DL(-3) DL(-5)
- else:: fuse_ring(ay,b-?3+3)
- fi
+ else:: fuse_ring(ay,b-?3+3) fi
ef pcode_x[a][i]==_fuse_ext::
fuse_ring_bonds(param_e[ay][1],param_e[ay][2],b-?4+4,b-?4+4-param_e[ay][3])
fi
@@ -544,15 +512,12 @@
ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5)
ef b>=pcode_int_start::
if (pcode_x[b][1]==_chg_len)and(pcode_x[b][2]>=?5)and(pcode_x[b][2]<=?6)::
- fuse_ring_size(a,pcode_x[b][2]-?3+3,pcode_y[b][1])
- fi
- else:: fuse_ring(a,b-?3+3)
- fi
+ fuse_ring_size(a,pcode_x[b][2]-?3+3,pcode_y[b][1]) fi
+ else:: fuse_ring(a,b-?3+3) fi
fi
ef pair a::
if xpart a==_fuse_ext::
- ay:=ypart a;
- fuse_ring_bonds(param_e[ay][1],param_e[ay][2],b-?4+4,b-?4+4-param_e[ay][3])
+ ay:=ypart a; fuse_ring_bonds(param_e[ay][1],param_e[ay][2],b-?4+4,b-?4+4-param_e[ay][3])
fi
fi
else:: message_error(block_cnt,6);
@@ -566,8 +531,7 @@
pcode_cnt[Incr pcode_int]:=pcnt:=f_type:=0;
if numeric b:: if (b>=?)and(b<=?dm):: bx:=pcode_x[b][1]; by:=pcode_y[b][1]; f_type:=1; fi
ef pair b:: bx:=xpart(b); by:=ypart(b); f_type:=1;
- ef color b:: f_type:=2;
- fi
+ ef color b:: f_type:=2; fi
if f_type==0::
if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a)
ef b==NH:: CA(_chg_atom,N,a) if f_expand==0:: CP(_tmp_line,nl) fi
@@ -578,8 +542,7 @@
CP(_tmp_rot,-35) CC(_group_s) CA(_group_si,NO_ATOM,a) CC(_group_e)
ef b==n_:: CC(_group_s) CA(_set_charge,MIS,a) CC(_group_e)
ef b==p_:: CC(_group_s) CA(_set_charge,PLS,a) CC(_group_e)
- ef b==_nop:: message_error(block_cnt,6);
- fi
+ ef b==_nop:: message_error(block_cnt,6); fi
ef f_type==1::
if numeric a::
CC(_group_s)
@@ -589,8 +552,7 @@
else:: CP(pcode_x[a][i],pcode_y[a][i])
fi
endfor
- else:: CA(bx,by,a)
- fi
+ else:: CA(bx,by,a) fi
CC(_group_e)
fi
ef f_type==2:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a)
@@ -599,18 +561,15 @@
enddef;
%-------------------------------------------------------------------------------------------------
def pcode_add(expr x,y)= pcode_x[pcode_int][Incr pcode_cnt[pcode_int]]:=x;
- pcode_y[pcode_int][pcode_cnt[pcode_int]]:=y;
-enddef;
+ pcode_y[pcode_int][pcode_cnt[pcode_int]]:=y; enddef;
%-------------------------------------------------------------------------------------------------
def pcode_add_adress(expr x,y,n,c)=
if n>=pcode_emb_start::
for i==1 upto pcode_cnt[n]::
if pcode_x[n][i]==_numeric:: pcode_add(c,pcode_y[n][i]) pcode_add(x,y)
- else:: pcode_add(pcode_x[n][i],pcode_y[n][i])
- fi
+ else:: pcode_add(pcode_x[n][i],pcode_y[n][i]) fi
endfor
- else:: pcode_add(c,n) pcode_add(x,y)
- fi
+ else:: pcode_add(c,n) pcode_add(x,y) fi
enddef;
%-------------------------------------------------------------------------------------------------
def pcode_add_adrA(expr x,y,n)= pcode_add_adress(x,y,n,_set_adrA) enddef;
@@ -620,8 +579,7 @@
pickup pencircle scaled ext_defaultline;
dotlabeldiam:=3; labeloffset:=3; em:=defaultscale*defaultsize; defaultfont:=mpfont;
let # = scaled; let << = rotated; let => = shifted; __ = (1,0); An:=cntA; Bn:=cntB;
- primarydef a /* b = point b of a enddef;
-enddef;
+ primarydef a /* b = point b of a enddef; enddef;
%-------------------------------------------------------------------------------------------------
def add_to_molecule(text t)=
begingroup
@@ -662,12 +620,10 @@
%-------------------------------------------------------------------------------------------------
vardef circled_plus_add= nA:=circlediam; nB:=circlepen;
image(draw fullcircle scaled nA wpcs nB;
- draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;)
-enddef;
+ draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;) enddef;
%-------------------------------------------------------------------------------------------------
vardef circled_minus_add= nA:=circlediam; nB:=circlepen;
- image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;)
-enddef;
+ image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;) enddef;
%-------------------------------------------------------------------------------------------------
vardef lone_pair_add expr n=
image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;)
@@ -705,12 +661,10 @@
proc_skeleton; proc_scaling;
if (mol_ht/mol_wd)>(m_ht/m_wd):
if ypart(msize)>1: factor:=ypart(msize)/mol_ht;
- else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht;
- fi
+ else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht; fi
else:
if xpart(msize)>1: factor:=xpart(msize)/mol_wd;
- else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd;
- fi
+ else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd; fi
fi
exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
endfor
@@ -759,7 +713,7 @@
if numberfont="draw": draw_number(i,tpos); else: label(decimal(i),tpos); fi
endfor
fi
- %---------------------------------------------------------------------------------------------
+ %-make picture -------------------------------------------------------------------------------
if xpart(mposition)>1: nX:=xpart(mposition)-minX;
else: nX:=xpart(fmargin)-minX+(fig_wd-mol_wd-2xpart(fmargin))*xpart(mposition); fi
if ypart(mposition)>1: nY:=ypart(mposition)-minY;
@@ -769,7 +723,43 @@
mol_pic[cntM]:=currentpicture;
clearit;
fi
- proc_calc(0);
+ %-Calculate information ------------------------------------------------------------------------
+ MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nA:=pcode_emb_start;
+ for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
+ for i=1 upto cntA:
+ knownA:=bond_cntA:=0; nS:=strA[i];
+ for j=1 upto cntB: bond_num[j]:=bond_type(lineB[j]);
+ if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi
+ endfor
+ Bcnt[i]:=bond_cntA;
+ if ((nS=0)or(nS=C-nA))and(bond_cntA<4): hideH[i]:=4-bond_cntA; hideH_cnt:=hideH_cnt+hideH[i];
+ else: hideH[i]:=0; fi
+ if (nS=0)or(nS=C-nA): if bond_cntA>4: warn_valence(i) fi
+ ef nS=(O-nA): if bond_cntA<>2: warn_valence(i) fi
+ ef nS=(N-nA): if (bond_cntA<>3)and(bond_cntA<>5): warn_valence(i) fi
+ ef nS=(S-nA): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warn_valence(i) fi
+ ef nS=(P-nA): if bond_cntA<>5: warn_valence(i) fi
+ ef (nS=H-nA)or(nS=OH-nA)or(nS=COOH-nA)or(nS=NH2-nA)or(nS=CN-nA)or(nS=F-nA)or
+ (nS=Cl-nA)or(nS=Br-nA): if bond_cntA<>1: warn_valence(i) fi fi
+ for j=1 upto tbl_group_end:
+ if str_tbl[nS]=tbl_atoms[j]:
+ if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
+ else: for k=1 upto tbl_atom[j]:
+ sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
+ if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
+ endfor fi
+ knownA:=1; fi
+ exitif knownA=1;
+ endfor
+ if knownA=0: message " Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i); fi
+ endfor
+ sumA[2]:=sumA[2]+hideH_cnt; if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
+ for i=1 upto tbl_atom_max:
+ if sumA[i]>=1: MW_n:= MW_n+tbl_atom_wt[i]*sumA[i]; MI_n:= MI_n+tbl_atom_mi[i]*sumA[i];
+ fm:=fm&erase_char(tbl_atoms[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi
+ endfor
+ mw:=substring(0,8) of decimal(MW_n); mi:=substring(0,8) of decimal(MI_n);
+ %------------------------------------------------------------------------------------------
endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
@@ -783,9 +773,9 @@
group_line[group_num]:=lineT; group_env[group_num]:=envT;
group_rot[group_num]:=rotT; group_parts[group_num]:=p;
if f_lineT=0: lineT:=si; fi
- if f_lenT=0: lenT:=lenC; fi
- if f_rotT=0: rotT:=0; fi
- if f_envT=0: envT:=hz; fi
+ if f_lenT=0: lenT:=lenC; fi
+ if f_rotT=0: rotT:=0; fi
+ if f_envT=0: envT:=hz; fi
fi
enddef;
%-------------------------------------------------------------------------------------------------
@@ -804,8 +794,7 @@
if group_lenL[i]<>lenC: put_group(_chg_len,group_lenL[i]) fi
for j=1 upto pcode_cnt[group_parts[i]]:
if pcode_x[group_parts[i]][j]>=pcode_emb_start: expand_pcode(pcode_x[group_parts[i]][j],0)
- else: put_group(pcode_x[group_parts[i]][j],pcode_y[group_parts[i]][j])
- fi
+ else: put_group(pcode_x[group_parts[i]][j],pcode_y[group_parts[i]][j]) fi
endfor
fi
put_group(_chg_env,hz) put_group(_com,_term) put_group(_com,_rest) put_group(_chg_len,_end)
@@ -815,8 +804,7 @@
enddef;
%-------------------------------------------------------------------------------------------------
def put_group(expr x,y)=
- mcode_x[incr mcode_cnt]:=x; mcode_y[mcode_cnt]:=y; mcode_b[mcode_cnt]:=0;
-enddef;
+ mcode_x[incr mcode_cnt]:=x; mcode_y[mcode_cnt]:=y; mcode_b[mcode_cnt]:=0; enddef;
%=================================================================================================
def draw_frame(expr o,p,n)=
draw ((0,0)--(xpart p,0)--p--(0,ypart p)--cycle) shifted o withpen pensquare scaled n; enddef;
@@ -829,8 +817,7 @@
wedge_wd:= blen*ratio_wedge_bond+offset_wedge;
hash_gap:= blen*ratio_hashgap_bond+offset_hash_gap;
bondgap:= blen*ratio_bondgap_bond+offset_bond_gap;
- bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness;
-enddef;
+ bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness; enddef;
%-------------------------------------------------------------------------------------------------
def proc_scaling=
minX:=minY:=4095; maxX:=maxY:=-4095;
@@ -850,16 +837,14 @@
if (nY-nD-.5atom_wd)<minY: minY:=nY-nD-.5atom_wd; fi
if (nY+nU+.5atom_wd)>maxY: maxY:=nY+nU+.5atom_wd; fi
else: if nX<minX: minX:=nX; fi if nX>maxX: maxX:=nX; fi
- if nY<minY: minY:=nY; fi if nY>maxY: maxY:=nY; fi
- fi
+ if nY<minY: minY:=nY; fi if nY>maxY: maxY:=nY; fi fi
endfor
mol_wd:=maxX-minX; mol_ht:=maxY-minY;
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr n)=
- f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=temp_strA:=f_at:=f_inv:=0;
- addAT:=markA:=markB:=saveA:=saveB:=sB[0]:=0; eB[0]:=1;
- lenL:=lenT:=lenC; lineT:=si; envB:=envT:=hz;
+ f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=temp_strA:=f_at:=f_inv:=addAT:=markA:=0;
+ markB:=saveA:=saveB:=sB[0]:=0; eB[0]:=1; lenL:=lenT:=lenC; lineT:=si; envB:=envT:=hz;
%-----------------------------------------------------------------------------------------------
for i=n upto mcode_cnt:
pX:=mcode_x[i]; pY:=mcode_y[i]; pB:=mcode_b[i];
@@ -916,8 +901,7 @@
addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0;
if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
else: f_bra:=0; fi
- if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
-enddef;
+ if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton=
markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=angA[0]:=angB[0]:=angX[0]:=0;
@@ -973,10 +957,7 @@
else: if envB>=pcode_emb_start: pcode_y[envB][cntB-temp_cntB]
else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi
ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
- ef abs(envB)<=180: envB
- fi
- fi
- fi
+ ef abs(envB)<=180: envB fi fi fi
fi
enddef;
%-------------------------------------------------------------------------------------------------
@@ -995,19 +976,14 @@
def termA=
if f_term=0: if f_bra=0: strA[incr cntA]:=temp_strA; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
addAT:=temp_strA:=rotT:=0;
- else: f_bra:=0;
- fi
- f_term:=1;
- fi
-enddef;
+ else: f_bra:=0; fi
+ f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
vardef glu_atom(expr n)=
if strA[n]<>0: nD:=angT mod 90; nC:=0.5atom_wd; nN:=(iif(nD<45,sind nD,cosd nD)*nC)+++nC; nN
- else: 0
- fi
-enddef;
+ else: 0 fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_atom(expr n)=
if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi
@@ -1014,11 +990,11 @@
atoms:=str_tbl[strA[n]]; slen:=length(atoms); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi
for i=1 upto slen:
- if nC=0: tempc:=substring(i-1,i) of atoms;
+ if nC=0: tempc:=subc(atoms,i);
if (sdir=-1)and(tempc="{"):
- nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif substring(j,j+1) of atoms="}"; endfor
+ nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(atoms,j+1)="}"; endfor
fi
- else: nC:=nC-1; tempc:=substring(nD+nC-1,nD+nC) of atoms;
+ else: nC:=nC-1; tempc:=subc(atoms,nD+nC);
fi
if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0));
ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0));
@@ -1127,23 +1103,16 @@
%------------------------------------------------------------------------------------------------
def wz_put(expr a,b,c)=
nB:=round(lenL/hash_gap);
- for i=1 upto nB:
- nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi
- fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle;
- endfor
-enddef;
+ for i=1 upto nB: nA:=i/nB; if i=1: nD:=0; else: nD:=(i-ratio_hash_black)/nB; fi
+ fill nD[a,b]--nD[a,c]--nA[a,c]--nA[a,b]--cycle; endfor enddef;
%------------------------------------------------------------------------------------------------
def bz_put(expr a,b,c,d)=
nB:=round(lenL/hash_gap);
- for i=0 upto nB-1:
- nA:=i/nB; nD:=nA+ratio_hash_black/nB; fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle;
- endfor
-enddef;
+ for i=0 upto nB-1: nA:=i/nB; nD:=nA+ratio_hash_black/nB;
+ fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle; endfor enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr w,h)(expr s)=
- for j=1 upto length(s):
- nA:=ASCII(substring(j-1,j) of s); tbl_char_wd[nA]:=w; tbl_char_ht[nA]:=h;
- endfor
+ for j=1 upto length(s): nA:=ASCII(subc(s,j)); tbl_char_wd[nA]:=w; tbl_char_ht[nA]:=h; endfor
enddef;
%-------------------------------------------------------------------------------------------------
char_size_set( 1, 1)("CGHMNOQW");
@@ -1264,84 +1233,25 @@
if addA[a]=0:
warning_s[incr warning_cnt]:="!Strange valence "&str_tbl[strA[a]]&"(A"&decimal(a)&") has"&
fdr(2)(bond_cntA)&" bonds";
- message "["&decimal(fig_num)&"]"&warning_s[warning_cnt]; message "";
- fi
+ message "["&decimal(fig_num)&"]"&warning_s[warning_cnt]; message ""; fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef erase_char(expr s)=
temps:=""; nA:=length(s);
if (nA>=4)and(s<>"COOH"):
- for i=1 upto nA:
- tempc:=substring(i-1,i) of s; if scan_c(tempc,"{}_^+")=0: temps:=temps&tempc; fi
- endfor
+ for i=1 upto nA: tempc:=subc(s,i); if scan_c(tempc,"{}_^+")=0: temps:=temps&tempc; fi endfor
temps
- else: s
- fi
+ else: s fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef forbidden_to_underbar(expr s)=
temps:=""; nA:=length(s);
for i=1 upto nA:
- tempc:=substring(i-1,i) of s;
- if scan_c(tempc,forbiddens)>0: temps:=temps&"_"; else: temps:=temps&tempc; fi
+ tempc:=subc(s,i); if scan_c(tempc,forbiddens)>0:temps:=temps&"_"; else:temps:=temps&tempc; fi
endfor
temps
enddef;
%=================================================================================================
-def proc_calc(expr n)=
- MW_n:=MI_n:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nA:=pcode_emb_start;
- for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
- for i=1 upto cntA:
- knownA:=bond_cntA:=0; nS:=strA[i];
- for j=1 upto cntB:
- bond_num[j]:=bond_type(lineB[j]);
- if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi
- endfor
- Bcnt[i]:=bond_cntA;
- if ((nS=0)or(nS=(C-nA)))and(bond_cntA<4):
- hideH[i]:=4-bond_cntA; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0;
- fi
- if nS=0: if bond_cntA>4: warn_valence(i) fi
- ef nS=(O-nA): if bond_cntA<>2: warn_valence(i) fi
- ef nS=(N-nA): if (bond_cntA<>3)and(bond_cntA<>5): warn_valence(i) fi
- ef nS=(S-nA): if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warn_valence(i) fi
- ef nS=(H-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(OH-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(COOH-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(NH2-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(CN-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(P-nA): if bond_cntA<>5: warn_valence(i) fi
- ef nS=(C-nA): if bond_cntA>4: warn_valence(i) fi
- ef nS=(F-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(Cl-nA): if bond_cntA<>1: warn_valence(i) fi
- ef nS=(Br-nA): if bond_cntA<>1: warn_valence(i) fi
- fi
- for j=1 upto tbl_group_end:
- if str_tbl[nS]=tbl_atoms[j]:
- if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
- else:
- for k=1 upto tbl_atom[j]:
- sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
- if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
- endfor
- fi
- knownA:=1;
- fi
- exitif knownA=1;
- endfor
- if knownA=0: message " Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i); fi
- endfor
- %-------------------------------------------------------------------------------------
- sumA[2]:=sumA[2]+hideH_cnt; if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
- for i=1 upto tbl_atom_max:
- if sumA[i]>=1:
- MW_n:= MW_n+tbl_atom_wt[i]*sumA[i]; MI_n:= MI_n+tbl_atom_mi[i]*sumA[i];
- fm:=fm&erase_char(tbl_atoms[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
- fi
- endfor
- mw:=substring(0,8) of decimal(MW_n); mi:=substring(0,8) of decimal(MI_n);
-enddef;
-%=================================================================================================
def proc_report_out=
file_output:=jobname&"-report.txt";
block_cnt:=split_str(mc,",")(block_s);
@@ -1389,8 +1299,7 @@
if sumA[i]>=1:
puts " "&fsl(5)(erase_char(tbl_atoms[i]))&
"("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(8)(sumA[i])
- &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
- fi
+ &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi
endfor
puts " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]";
puts "---------------------------------------------------------------------------";
@@ -1412,8 +1321,7 @@
endfor
for i=1 upto cntB:
if lineB[i]<>0: puts fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
- fdr(3)(bond_stereo(lineB[i]))&" 0 0";
- fi
+ fdr(3)(bond_stereo(lineB[i]))&" 0 0"; fi
endfor
puts "M END"; puts EOF;
%-V3000---------------------------------------------------------------------------------------
@@ -1434,8 +1342,7 @@
if lineB[i]<>0:
puts "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
" "&decimal(sB[i])&" "&decimal(eB[i])
- if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
- fi
+ if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi; fi
endfor
puts "M V30 END BOND"; puts "M V30 END CTAB"; puts "M END"; puts EOF;
fi
@@ -1448,11 +1355,9 @@
for i=1 upto nB:
if i=nB: temps:=temps&arg_s[i]; puts temps;
ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; puts temps&arg_s[i]&","; temps:="";
- else: temps:=temps&arg_s[i]&",";
- fi
+ else: temps:=temps&arg_s[i]&","; fi
endfor
- else: for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
- fi
+ else: for i=1 upto mc_row: puts (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi
puts EOF;
enddef;
%=================================================================================================
@@ -1483,43 +1388,40 @@
def define_atom_group_parts=
save `,``,';
def `=define_atom enddef; def ``=define_group_string enddef; def '= define_parts enddef;
- pcode_int:=pcode_emi_start; pcode_num:=pcode_emb_start;
- ?3:=?20:=Ph:=Ph1:=Ph2:=0;
+ pcode_int:=pcode_emi_start; pcode_num:=pcode_emb_start; ?3:=?20:=Ph:=Ph1:=Ph2:=0;
%-----------------------------------------------------------------------------------------------
- C:= `("C" ,12.0107, 12.0000000); H:= `("H" , 1.00794, 1.00782503223);
- D:= `("D" ,2.012, 2.01410177812); Ag:=`("{Ag}",107.868, 106.905095);
- Al:=`("{Al}",26.9815, 26.98153853); As:=`("{As}",74.9216, 74.92159457);
- B:= `("B" ,10.811, 11.00930536); Ba:=`("{Ba}",137.33, 136.905816);
- Be:=`("{Be}",9.01218, 0);
- Bi:=`("{Bi}",208.9804, 208.980338); Br:=`("{Br}",79.904, 78.9183376);
- Ca:=`("{Ca}",40.078, 39.962590863); Cd:=`("{Cd}",112.41, 110.904182);
- Cl:=`("{Cl}",35.453, 34.968852); Co:=`("{Co}",58.933194, 58.93319429);
- Cr:=`("{Cr}",51.9961, 51.94050623); Cs:=`("{Cs}",132.905, 132.90543);
- Cu:=`("{Cu}",63.546, 62.92959772);
- F:= `("F" ,18.9984, 18.99840316273); Fe:=`("{Fe}",55.845, 55.93493633);
- Hg:=`("{Hg}",200.59, 201.97064340); I:= `("I" ,126.90447,126.9044719);
- K:= `("K" ,39.0983, 38.9637064864); Li:=`("{Li}",6.941, 7.0160034366);
- Mg:=`("{Mg}",24.305, 23.985041697); Mn:=`("{Mn}",54.938044, 54.93804391);
- Mo:=`("{Mo}",95.95, 0);
- N:= `("N" ,14.0067, 14.00307400443); Na:=`("{Na}",22.98977, 22.9897692820);
- Ni:=`("{Ni}",58.693, 57.93534241); O:= `("O" ,15.9994, 15.99491461957);
- P:= `("P" ,30.973762, 30.97376199842); Pb:=`("{Pb}",207.2, 205.974455);
- Pd:=`("{Pd}",106.4, 107.905075);
- S:= `("S" ,32.065, 31.9720711744); Sb:=`("{Sb}",121.75, 120.90381);
- Se:=`("{Se}",78.971, 79.9165218); Si:=`("{Si}",28.0855, 27.97692653465);
- Sn:=`("{Sn}",118.71, 119.90220163); Ta:=`("{Ta}",180.948, 0);
- Te:=`("{Te}",127.60, 129.90623); Ti:=`("{Ti}",47.867, 47.94794198);
- U:= `("U", 238.0289, 238.05079); V:= `("V", 50.9415, 50.943957);
- W:= `("W", 183.85, 181.948225); Zn:=`("{Zn}",65.409, 63.92914201);
- NO_ATOM:=`("",0,0);
+ C= `("C" ,12.0107, 12.0000000); H= `("H" , 1.00794, 1.00782503223);
+ D= `("D" ,2.012, 2.01410177812); Ag=`("{Ag}",107.868, 106.905095);
+ Al=`("{Al}",26.9815, 26.98153853); As=`("{As}",74.9216, 74.92159457);
+ B= `("B" ,10.811, 11.00930536); Ba=`("{Ba}",137.33, 136.905816);
+ Be=`("{Be}",9.01218, 0); Bi=`("{Bi}",208.9804, 208.980338);
+ Br=`("{Br}",79.904, 78.9183376); Ca=`("{Ca}",40.078, 39.962590863);
+ Cd=`("{Cd}",112.41, 110.904182); Cl=`("{Cl}",35.453, 34.968852);
+ Co=`("{Co}",58.933194, 58.93319429); Cr=`("{Cr}",51.9961, 51.94050623);
+ Cs=`("{Cs}",132.905, 132.90543); Cu=`("{Cu}",63.546, 62.92959772);
+ F= `("F" ,18.9984, 18.99840316273); Fe=`("{Fe}",55.845, 55.93493633);
+ Hg=`("{Hg}",200.59, 201.97064340); I= `("I" ,126.90447,126.9044719);
+ K= `("K" ,39.0983, 38.9637064864); Li=`("{Li}",6.941, 7.0160034366);
+ Mg=`("{Mg}",24.305, 23.985041697); Mn=`("{Mn}",54.938044, 54.93804391);
+ Mo=`("{Mo}",95.95, 0); N= `("N" ,14.0067, 14.00307400443);
+ Na=`("{Na}",22.98977, 22.9897692820); Ni=`("{Ni}",58.693, 57.93534241);
+ O= `("O" ,15.9994, 15.99491461957); P= `("P" ,30.973762, 30.97376199842);
+ Pb=`("{Pb}",207.2, 205.974455); Pd=`("{Pd}",106.4, 107.905075);
+ S= `("S" ,32.065, 31.9720711744); Sb=`("{Sb}",121.75, 120.90381);
+ Se=`("{Se}",78.971, 79.9165218); Si=`("{Si}",28.0855, 27.97692653465);
+ Sn=`("{Sn}",118.71, 119.90220163); Ta=`("{Ta}",180.948, 0);
+ Te=`("{Te}",127.60, 129.90623); Ti=`("{Ti}",47.867, 47.94794198);
+ U= `("U", 238.0289, 238.05079); V= `("V", 50.9415, 50.943957);
+ W= `("W", 183.85, 181.948225); Zn=`("{Zn}",65.409, 63.92914201);
+ NO_ATOM=`("",0,0);
tbl_atom_end:=tbl_cnt;
%-----------------------------------------------------------------------------------------------
if f_expand=0:
- CH3:=``("C{H_3_}")(C,H,H,H); CH2:=``("C{H_3_}")(C,H,H); CN:=``("CN")(C,N); OH:=``("OH")(O,H);
- COOH:=``("COOH")(C,O,O,H); COONa:=``("COO{Na}")(C,O,O,Na); CHO:=``("CHO")(C,H,O);
- NO:=``("NO")(N,O); NO2:=``("N{O_2_}")(N,O,O); NH2:=``("N{H_2_}")(N,H,H); HO:=``("OH")(O,H);
- SH:=``("SH")(S,H); SO2H:=``("S{O_2_}H")(S,O,O,H); SO3H:=``("S{O_3_}H")(S,O,O,O,H);
- ONa:=``("O{Na}")(O,Na); SO3Na:=``("S{O_3_}{Na}")(S,O,O,O,Na);
+ CH3=``("C{H_3_}")(C,H,H,H); CH2=``("C{H_3_}")(C,H,H); CN=``("CN")(C,N); OH=``("OH")(O,H);
+ COOH=``("COOH")(C,O,O,H); COONa=``("COO{Na}")(C,O,O,Na); CHO=``("CHO")(C,H,O);
+ NO=``("NO")(N,O); NO2=``("N{O_2_}")(N,O,O); NH2=``("N{H_2_}")(N,H,H); SH=``("SH")(S,H);
+ SO2H=``("S{O_2_}H")(S,O,O,H); SO3H=``("S{O_3_}H")(S,O,O,O,H); ONa=``("O{Na}")(O,Na);
+ SO3Na:=``("S{O_3_}{Na}")(S,O,O,O,Na);
fi
%-----------------------------------------------------------------------------------------------
tbl_group_end:=tbl_cnt; pcode_atm_end:=pcode_num;
@@ -1579,78 +1481,66 @@
" [ " & decimal(pcode_all) & " ]";
message "pcode_emi =" & decimal(pcode_emi_start) &" => " & decimal(pcode_int);
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def savem(expr s)=
- file_output:=s;
- for i=1 upto ucount: for j=1 upto unit_lines[i]: puts row[i][j]; endfor endfor
- closefrom file_output;
-enddef;
-%-------------------------------------------------------------------------------------------------
def loadm(text t)=
begingroup
save f_mcf,unit_cnt,row_s,row_cnt,info_cnt,order,min_n,max_n,sign_at,sign_n,tag_s,line_cnt,
val_s,filter_n,filter_tag,filter_val,filter_sign,filter_cnt,filter_p,lib_unit_cnt,at_colon,
- at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sT,header_s,sort_oder;
+ at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sT,header_s,sort_oder,
+ opt_cnt;
string row_s[][],sort_tbl[],key_s,filter_tag[],filter_val[],sign_s[],tag_s[][],val_s[][],sort_s,
header_s,sV,sT;
numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[];
- line_cnt:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1;
- file_input:=default_library;
- sign_s1:="="; sign_s2:="<>"; sign_s3:="<"; sign_s4:=">"; sign_s5:="<="; sign_s6:=">=";
- header_s:="";
- %-----------------------------------------------------------------------------------------------
- for list=t:
- at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list);
- at_greater:=scan_c(">",list); key_s:="";
- %---------------------------------------------------------------------------------------------
- if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1;
- ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2;
- ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2;
- else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi
- ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
- else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi
- ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi
- sT:=substring(0,sign_at-at_n) of list;
- sV:=substring(sign_at,length(list)) of list;
- %---------------------------------------------------------------------------------------------
- if sign_n=0:
- if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
- ef sT="a": key_s:=sV; sort_oder:=0;
- ef sT="d": key_s:=sV; sort_oder:=1;
+ line_cnt:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1; file_input:=libm;
+ sign_s1:="="; sign_s2:="<>"; sign_s3:="<"; sign_s4:=">"; sign_s5:="<="; sign_s6:=">=";
+ header_s:=""; key_s:="";
+ %---------------------------------------------------------------------------------------------
+ opt_cnt:=0; for list=t: opt_cnt:=opt_cnt+1; endfor
+ if opt_cnt=0: filter_cnt:=1; filter_sign[1]=2; filter_tag[1]:="LV"; filter_val[1]:="-";
+ else:
+ for list=t:
+ at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list);
+ at_greater:=scan_c(">",list); key_s:=sT:=sV:=""; sign_n:=sign_at:=at_n:=0;
+ %-----------------------------------------------------------------------------------------
+ if at_colon>=2: sign_at:=at_colon; sign_n:=7; at_n:=1;
+ ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2;
+ ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2;
+ else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi
+ ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
+ else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi
+ ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi
+ if sign_at>=1:
+ sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list; fi
+ %------------------------------------------------------------------------------------------
+ if sign_n=0: if scan_c(".",list)=0: file_input:=list&".mcf"; else: file_input:=list; fi
+ filter_cnt:=1; filter_sign[1]=2; filter_tag[1]:="LV"; filter_val[1]:="-";
+ ef sign_n=7: if sT="a": key_s:=sV; sort_oder:=0; ef sT="d": key_s:=sV; sort_oder:=1; fi
+ else:
+ filter_tag[incr filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n;
+ if is_num(sV): filter_val[filter_cnt]:=fix_num(sV); else: filter_val[filter_cnt]:=sV; fi
fi
- else:
- filter_tag[incr filter_cnt]:=sT;
- filter_sign[filter_cnt]:=sign_n;
- if (sign_n>=3)and(is_num(sV)=1): filter_val[filter_cnt]:=fix_num(sV);
- else: filter_val[filter_cnt]:=sV;
- fi
- fi
- endfor
- %-----------------------------------------------------------------------------------------------
+ endfor
+ fi
+ %--------------------------------------------------------------------------------------------
forever:
- lines:=readfrom file_input;
- exitif lines=EOF;
- firstc:=substring(0,1) of lines;
- if firstc<>"%":
+ lines:=readfrom file_input; exitif lines=EOF;
+ firsta:=ASCII(lines);
+ if firsta<>PCT:
row_s[unit_cnt][incr line_cnt]:=lines;
- if firstc=";":
- row_cnt[unit_cnt]:=line_cnt; f_mcf:=line_cnt:=0; filter_n:=1;
+ if firsta=SMC:
+ row_cnt[unit_cnt]:=line_cnt; f_mcf:=line_cnt:=0; filter_n:=1; sort_s:="";
for i=1 upto filter_cnt: filter_p[i]:=0; endfor
- sort_s:="";
for i=1 upto info_cnt:
- get_tag_var(arg_s[i])(sT,sV);
- tag_s[unit_cnt][i]:=sT; val_s[unit_cnt][i]:=sV;
- if sT=key_s: if is_num(sV)=1: sort_s:=fix_num(sV); else: sort_s:=sV; fi fi
+ get_tag_var(arg_s[i])(sT,sV); tag_s[unit_cnt][i]:=sT; val_s[unit_cnt][i]:=sV;
+ if sT=key_s: if is_num(sV): sort_s:=fix_num(sV); else: sort_s:=sV; fi fi
for j=1 upto filter_cnt:
if filter_tag[j]=sT:
- filter_p[j]:=1;
- if (filter_sign[j]>=3)and(is_num(sV)=1): lines:=fix_num(sV); else: lines:=sV; fi
- if filter_sign[j]=1: if not(lines= filter_val[j]): filter_n:=0; fi
- ef filter_sign[j]=2: if not(lines<>filter_val[j]): filter_n:=0; fi
- ef filter_sign[j]=3: if not(lines< filter_val[j]): filter_n:=0; fi
- ef filter_sign[j]=4: if not(lines> filter_val[j]): filter_n:=0; fi
- ef filter_sign[j]=5: if not(lines<=filter_val[j]): filter_n:=0; fi
- ef filter_sign[j]=6: if not(lines>=filter_val[j]): filter_n:=0; fi
- fi
+ filter_p[j]:=1; if is_num(sV): temps:=fix_num(sV); else: temps:=sV; fi
+ if filter_sign[j]=1: if not(temps= filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=2: if not(temps<>filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=3: if not(temps< filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=4: if not(temps> filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=5: if not(temps<=filter_val[j]): filter_n:=0; fi
+ ef filter_sign[j]=6: if not(temps>=filter_val[j]): filter_n:=0; fi fi
fi
endfor
endfor
@@ -1657,57 +1547,48 @@
for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor
info_cnt:=0; lib_unit_cnt:=lib_unit_cnt+1;
if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi
- ef firstc=":":
- f_mcf:=1; mc_row:=1;
- info[unit_cnt]:=info_cnt:=split_str(header_s,";")(arg_s); header_s:="";
- ef firstc<>"%":
- if f_mcf=1: mc_row:=mc_row+1;
- else: if header_s="": header_s:=lines; else: header_s:=header_s&lines; fi
- fi
+ ef firsta=CLN: f_mcf:=mc_row:=1;
+ unit_info[unit_cnt]:=info_cnt:=split_str(header_s,";")(arg_s); header_s:="";
+ ef firsta<>PCT: if f_mcf=1: mc_row:=mc_row+1;
+ else: if header_s="": header_s:=lines; else: header_s:=header_s&lines; fi fi
fi
fi
endfor
ucount:=unit_cnt:=unit_cnt-1;
- %=============================================================================================
+ %----------------------------------------------------------------------------------------------
message "* Input : "&file_input&" ["&decimal(lib_unit_cnt)&"]";
message "* Output : ucount ["&decimal(ucount)&"]"; message "";
- if filter_cnt>=1:
- for i=1 upto filter_cnt:
- message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_val[i];
- endfor
- if key_s<>"": message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)");
- fi
- fi
- %-----------------------------------------------------------------------------------------
+ for i=1 upto filter_cnt:
+ message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_val[i];
+ endfor
+ if key_s<>"": message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); fi
+ %----------------------------------------------------------------------------------------------
if key_s<>"":
for i=1 upto unit_cnt: order[i]:=0; endfor
for i=1 upto unit_cnt:
- if sort_oder=0: lines:="~";
+ if sort_oder=0: temps:="~";
for j=1 upto unit_cnt:
- if order[j]=0: if sort_tbl[j]<lines: lines:=sort_tbl[j]; min_n:=j; fi fi
- endfor
+ if order[j]=0: if sort_tbl[j]<temps: temps:=sort_tbl[j]; min_n:=j; fi fi endfor
order[min_n]:=i; order_tbl[i]:=min_n;
- ef sort_oder=1: lines:=" ";
+ ef sort_oder=1: temps:=" ";
for j=1 upto unit_cnt:
- if order[j]=0: if sort_tbl[j]>lines: lines:=sort_tbl[j]; max_n:=j; fi fi
- endfor
+ if order[j]=0: if sort_tbl[j]>temps: temps:=sort_tbl[j]; max_n:=j; fi fi endfor
order[max_n]:=i; order_tbl[i]:=max_n;
fi
endfor
- %---------------------------------------------------------------------------
+ %---------------------------------------------------------------------------------------------
for i=1 upto unit_cnt:
- for j=1 upto info[order_tbl[i]]:
+ for j=1 upto unit_info[order_tbl[i]]:
lib_tag[i][j]:=tag_s[order_tbl[i]][j]; lib_val[i][j]:=val_s[order_tbl[i]][j];
endfor
unit_lines[i]:=row_cnt[order_tbl[i]];
for j=1 upto row_cnt[order_tbl[i]]: row[i][j]:=row_s[order_tbl[i]][j]; endfor
endfor
- %-------------------------------------------------------------------------
+ %---------------------------------------------------------------------------------------------
else:
for i=1 upto unit_cnt:
- for j=1 upto info[i]: lib_tag[i][j]:=tag_s[i][j]; lib_val[i][j]:=val_s[i][j]; endfor
- unit_lines[i]:=row_cnt[i];
- for j=1 upto row_cnt[i]: row[i][j]:=row_s[i][j]; endfor
+ for j=1 upto unit_info[i]: lib_tag[i][j]:=tag_s[i][j]; lib_val[i][j]:=val_s[i][j]; endfor
+ unit_lines[i]:=row_cnt[i]; for j=1 upto row_cnt[i]: row[i][j]:=row_s[i][j]; endfor
endfor
fi
closefrom file_input;
@@ -1720,12 +1601,13 @@
save mc_chr,mc_adr,mc_asc,char_cnt,len_s,err_type,prs_cnt,pre_cnt;
numeric mc_chr[],mc_asc[];
err_type:=char_cnt:=prs_cnt:=pre_cnt:=0; nA:=1; len_s:=length(s);
- for i=1 upto len_s: mc_chr[i]:=ASCII(substring(i-1,i) of s); endfor
+ for i=1 upto len_s: mc_chr[i]:=ASCII(subc(s,i)); endfor
for i=1 upto len_s: if mc_chr[i]<>BLK:: mc_asc[incr char_cnt]:=mc_chr[i]; fi endfor
mc_asc[0]:=mc_asc[char_cnt+1]:=CMA;
for i=1 upto char_cnt:
nA:=mc_asc[i-1]; nB:=mc_asc[i]; nC:=mc_asc[i+1];
- if (nB=BRS)or(nB=BRE)or(nB=BKS)or(nB=BKE)or(nB=BSL)or(nB=DQT): err_type:=3; % {}[]\"
+ if (nB=BRS)or(nB=BRE)or(nB=BKS)or(nB=BKE)or(nB=BSL)or(nB=DQT)or(nB=PCT)or(nB=SMC):
+ err_type:=3; % {}[]\"%;
ef (nB=EQU)or(nB=CLN)or(nB=HAT)or(nB=BQT)or(nB=TLD)or(nB=LTN)or(nB=QUT): % =:^`~>'
if (nA=CMA)or(nC=CMA)or(nA=QUT)or(nC=QUT)or(nC=CLN): err_type:=1; fi
ef (nB=AMK)or(nB=AMP)or(nB=GTN): % @&<
@@ -1748,16 +1630,12 @@
vardef fix_num(expr s)=
temps:=s; nN:=scan_c(".",temps);
if nN=0: temps:=fsr(4)(temps); ef nN=1: temps:=" 0"&temps;
- ef nN=2: temps:=" "&temps; ef nN=3: temps:=" "&temps; ef nN=4: temps:=" "&temps; fi
- temps
+ ef nN=2: temps:=" "&temps; ef nN=3: temps:=" "&temps; ef nN=4: temps:=" "&temps; fi temps
enddef;
%-------------------------------------------------------------------------------------------------
vardef is_num(expr s)=
for i=1 upto length(s):
- tempc:=substring(i-1,i) of s;
- if ((tempc>="0")and(tempc<="9"))or(tempc="."): nN:=1; else: nN:=0; fi
- endfor
- nN
+ tempc:=subc(s,i); bA:=((tempc>="0")and(tempc<="9"))or(tempc="."); exitif not bA; endfor bA
enddef;
%-------------------------------------------------------------------------------------------------
vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
@@ -1764,24 +1642,17 @@
%-------------------------------------------------------------------------------------------------
vardef scan_char(expr c,s,d,n)=
nN:=0; nA:=length(s);
- if d=0: for i=n upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor
- ef d=1: for i=n upto nA: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor
- ef d=-1: for i=nA downto n: if substring(i-1,i) of s<>c: nN:=i; fi exitif nN>0; endfor fi
- nN
-enddef;
+ if d=0: for i=n upto nA: if subc(s,i)=c: nN:=i; fi exitif nN>0; endfor
+ ef d=1: for i=n upto nA: if subc(s,i)<>c: nN:=i; fi exitif nN>0; endfor
+ ef d=-1: for i=nA downto n: if subc(s,i)<>c: nN:=i; fi exitif nN>0; endfor fi nN enddef;
%-------------------------------------------------------------------------------------------------
vardef scan_c(expr c,s)=
- nN:=0; nA:=length(s); for i=1 upto nA: if substring(i-1,i) of s=c: nN:=i; fi exitif nN>0; endfor
- nN
-enddef;
+ nN:=0; nA:=length(s); for i=1 upto nA: if subc(s,i)=c: nN:=i; fi exitif nN>0; endfor nN enddef;
%-------------------------------------------------------------------------------------------------
vardef split_str(expr s,c)(suffix v)=
at_char[0]:=nN:=0; nA:=length(s);
- for i=1 upto nA: if substring(i-1,i) of s=c: at_char[incr nN]:=i; fi endfor
- at_char[incr nN]:=nA+1;
- for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor
- nN
-enddef;
+ for i=1 upto nA: if subc(s,i)=c: at_char[incr nN]:=i; fi endfor at_char[incr nN]:=nA+1;
+ for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef;
%-------------------------------------------------------------------------------------------------
vardef get_tag_var(expr s)(suffix t,v)=
nN:=scan_c(":",s); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef;
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