From 629eb5e174096091d694b34b413cd50f01b595b3 Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Mon, 22 Aug 2022 20:44:15 +0000 Subject: mcf2graph (22aug22) git-svn-id: svn://tug.org/texlive/trunk@64164 c570f23f-e606-0410-a88d-b1316a301751 --- Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 7 +- Master/texmf-dist/doc/metapost/mcf2graph/README | 4 +- .../texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp | 85 +- .../doc/metapost/mcf2graph/mcf_exa_code.pdf | Bin 79537 -> 79537 bytes .../doc/metapost/mcf2graph/mcf_exa_code.tex | 4 +- .../doc/metapost/mcf2graph/mcf_exa_soc.mp | 9 +- .../doc/metapost/mcf2graph/mcf_example.pdf | Bin 432324 -> 450444 bytes .../doc/metapost/mcf2graph/mcf_example.tex | 4 +- .../doc/metapost/mcf2graph/mcf_library.mcf | 1619 +++++++++++++------- .../doc/metapost/mcf2graph/mcf_man_soc.mp | 6 +- .../doc/metapost/mcf2graph/mcf_manual.pdf | Bin 289436 -> 289199 bytes .../doc/metapost/mcf2graph/mcf_manual.tex | 90 +- .../doc/metapost/mcf2graph/mcf_mplib_exa.pdf | Bin 196059 -> 195580 bytes .../doc/metapost/mcf2graph/mcf_mplib_exa.tex | 4 +- 14 files changed, 1196 insertions(+), 636 deletions(-) (limited to 'Master/texmf-dist') diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 88068648b11..cab0e24d669 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,11 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2022-07-18 + Changelog of mcf2graph software package by Akira Yamaji 2022-08-22 ******************************************************************************* +[ver. 4.87 / 2022-08-22] + -change format of mcf_library.mcf + -change output file name + -update MCF manual,example + [ver. 4.86 / 2022-07-18] -fix bug in function mc_query() -update mcf_library.mcf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 585316422bd..3596c877de3 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/README +++ b/Master/texmf-dist/doc/metapost/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with MetaPost Author : Akira Yamaji - version : 4.86 2022-07-18 + version : 4.87 2022-08-22 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -48,7 +48,7 @@ (11) >mpost -s ahlength=7 filename => output report file 4. License - mcf2graph ver 4.86 Copyright (c) 2013-2022 Akira Yamaji + mcf2graph ver 4.87 Copyright (c) 2013-2022 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 diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp index d50800ebcb0..a5c880ed0b2 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.86 Copyright (c) 2013-2022 Akira Yamaji +% mcf2graph ver 4.87 Copyright (c) 2013-2022 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, @@ -33,9 +33,10 @@ % Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME % Set output report : mpost -s ahlength=7 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 4.86 2022.07.18"; +message "* This is mcf2graph ver 4.87 2022.08.22"; tracingstats:=1; prologues:=3; warningcheck:=0; %------------------------------------------------------------------------------------------------- +newinternal string EN_; numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[], tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[]; string save_str[],tbl_atom_str[],str_tbl[],tag[],info_s[],arg_s[],aux_delimiter,default_library, @@ -105,6 +106,8 @@ ef bboxmargin=4: sw_output:=Fig+Calc; label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) fi %--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------ if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps"; +ef outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg"; +ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png"; else: outputtemplate:="%j-%3c."&outputformat; fi %----------------------------------------------------------------------------------------- if sw_output>=Info: @@ -159,21 +162,18 @@ def parameter_list= labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap, Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH enddef; %-------------------------------------------------------------------------------------------------- -def init_par(text t)= - nA:=nB:=nC:=0; +def init_par(text t)= 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 endfor enddef; %-------------------------------------------------------------------------------------------------- -def store_par(text t)= - nA:=nB:=nC:=0; +def store_par(text t)= 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 endfor enddef; %-------------------------------------------------------------------------------------------------- -def restore_par(text t)= - nA:=nB:=nC:=0; +def restore_par(text t)= 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 @@ -182,18 +182,16 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfigm(text s)= begingroup - save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,bond_cntA, - warning_cnt,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM, - hideH,lineB,sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot, - cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS, - inf_USE,inf_EXA,inf_EXB,inf_MW,mol_pic,sC,sI,sS,sT,sV,color_list,unit_cnt,f_end,semic_cnt, - f_match,var_n,tag_a,var_a; + save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,bond_cntA,warning_cnt, + hideH,hideH_cnt,filter_s,mc_indent,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,cal_FM,cal_MW, + cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW, + mol_pic,sC,sI,sS,sT,sV,color_list,unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a; numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[], bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[]; pair posA[],posM[][]; - string mc[],tag_a[],var_a[],mc,filter_s,cal_FM,cal_MW, - cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW, - sC,sI,sS,sT,sV; + string mc[],tag_a[],var_a[],mc,filter_s,cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN, + inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,sC,sI,sS,sT,sV; picture mol_pic[]; color color_list[]; %------------------------------------------------------------------------------------------------ @@ -208,7 +206,7 @@ def beginfigm(text s)= fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0; %------------------------------------------------------------------------------------------------ for list=s: - at_colon:=scan_char(":",list,0,1); + at_colon:=scan_c(":",list); if at_colon=1: fw_n:=scan_char(" ",list,1,2); bw_n:=scan_char(" ",list,-1,2); mc_indent[incr mc_row]:=fw_n-2; @@ -216,12 +214,13 @@ def beginfigm(text s)= ef at_colon>=1: info_s[incr info_cnt]:=list; sT:=substring(0,at_colon-1) of list; sV:=substring(at_colon,length(list)) of list; - if sT="f": if scan_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi + if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi ef sT="t": temps:=sV; ef sT="v": pickup_data_unit(temps,sV,1); ef sT="v+": pickup_data_unit(temps,sV,0); else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi fi fi endfor + if inf_EN<>"-": EN_:=forbidden_to_underbar(inf_EN); fi %------------------------------------------------------------------------------------------------ mol_pic[0]:=nullpicture; enddef; @@ -295,7 +294,7 @@ def pickup_data_unit(expr t,v,f)= forever: sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; if subc(1,sS)="%": - ef (subc(1,sS)="+")and(subc(2,sS)<>"-"): + ef subc(1,sS)="+": unit_cnt:=unit_cnt+1; if v="*": f_match:=1; ef t="n": if unit_cnt=var_n: f_match:=1; fi fi if f_match=1: forever: @@ -311,15 +310,13 @@ def pickup_data_unit(expr t,v,f)= f_end:=1; else: forever: - sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; - exitif (substring(0,2) of sS)="+-"; + sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif subc(1,sS)="+"; endfor fi else: inf_num:=split_str(sS,";")(arg_s); for i=1 upto inf_num: - get_tag_var(arg_s[i])(tag_a[i],var_a[i]); - if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi + get_tag_var(arg_s[i])(tag_a[i],var_a[i]); if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi endfor fi exitif f_end=1; @@ -1148,17 +1145,15 @@ def warning_bond(expr a)= warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); fi enddef; %------------------------------------------------------------------------------------------------- -vardef erase_brace(expr s)= sS:=""; +vardef erase_char(expr s)= sS:=""; if (length(s)>=4)and(s<>"COOH"): - for i=1 upto length(s): - sC:=subc(i,s); - if (sC<>"{")and(sC<>"}")and(sC<>"_")and(sC<>"^")and(sC<>"+")and(sC<>"-"): sS:=sS&sC; fi - endfor sS + for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+-")=0: sS:=sS&sC; fi endfor sS else: s fi enddef; %------------------------------------------------------------------------------------------------- -vardef erase_space(expr t)= sS:=""; - for i=1 upto length(t): sC:=subc(i,t); if sC=" ": sS:=sS&"_"; else: sS:=sS&sC; fi endfor sS +vardef forbidden_to_underbar(expr t)= sS:=""; + for i=1 upto length(t): + sC:=subc(i,t); if scan_c(sC," &()[]{}^=;!'+,`~")>0: sS:=sS&"_"; else: sS:=sS&sC; fi endfor sS enddef; %================================================================================================= def proc_calc(expr n)= @@ -1207,7 +1202,7 @@ def proc_calc(expr n)= for i=1 upto tbl_atom_max: if sumA[i]>=1: num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i]; - cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi + cal_FM:=cal_FM&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi endfor cal_MW:=substring(0,8) of decimal(num_MW); cal_MI:=substring(0,10) of decimal(num_MI); enddef; @@ -1237,7 +1232,8 @@ def proc_info_out(expr f)= endfor ; if f=3: printf "+"; for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor - printf "+-----------------------------------------------------------------------------"; + printf "+"; + printf "%-----------------------------------------------------------------------------"; fi enddef; %================================================================================================= @@ -1269,7 +1265,7 @@ def proc_report_out(expr f)= "],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]"; printf "< NO. >( x axis , y axis )"; for i=1 upto cntA: - printf " A"&fdl(6)(i)&fsl(8)(erase_brace(str_tbl[strA[i]]))& + printf " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))& " ("&fdr(10)(round(xpart(posA[i])/blen))&" , "& fdr(10)(round(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])& iif(hideH[i]>0,fdr(6)(hideH[i])," ") @@ -1286,7 +1282,7 @@ def proc_report_out(expr f)= printf "( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]"; for i=1 upto tbl_atom_max: if sumA[i]>=1: - printf " "&fsl(5)(erase_brace(tbl_atom_str[i]))& + printf " "&fsl(5)(erase_char(tbl_atom_str[i]))& "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i]) &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi endfor @@ -1302,14 +1298,14 @@ enddef; %================================================================================================= def proc_mol_out(expr n)= message "["&decimal(fig_num)&"]:"&inf_EN; - file_output:=jobname&"-"&fit_zero(fig_num)&"-"&erase_space(inf_EN)&".mol"; + file_output:=jobname&"-"&fit_zero(fig_num)&"-"&EN_&".mol"; %-V2000--------------------------------------------------------------------------------------- if n=1: printf ""; printf " -MCFtoMOL- "&fsl(20)(info_s[1]); printf ""; printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "& - fsl(2)(erase_brace(str_tbl[strA[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0"; + fsl(2)(erase_char(str_tbl[strA[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0"; endfor for i=1 upto cntB: if lineB[i]<>0: printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))& @@ -1324,7 +1320,7 @@ def proc_mol_out(expr n)= printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0"; printf "M V30 BEGIN ATOM"; for i=1 upto cntA: - printf "M V30 "&decimal(i)&" "&erase_brace(str_tbl[strA[i]])&" "& + printf "M V30 "&decimal(i)&" "&erase_char(str_tbl[strA[i]])&" "& decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0" if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi; endfor @@ -1563,8 +1559,8 @@ def mc_query(text s)= sign_s[6]:=">="; %----------------------------------------------------------------------------------------------- for list=s: - at_colon:=scan_char(":",list,0,1); at_equal:=scan_char("=",list,0,1); - at_less:=scan_char("<",list,0,1); at_greater:=scan_char(">",list,0,1); + 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; @@ -1577,8 +1573,8 @@ def mc_query(text s)= 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_char(".",sV,0,1)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi - ef sT="o": if scan_char(".",sV,0,1)=0: file_output:=sV&".aux"; else: file_output:=sV; fi + if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi + ef sT="o": if scan_c(".",sV)=0: file_output:=sV&".aux"; else: file_output:=sV; fi ef sT="a": key_s:=sV; sort_oder:=0; ef sT="d": key_s:=sV; sort_oder:=1; fi @@ -1652,7 +1648,7 @@ def mc_query(text s)= enddef; %============================================================================================= vardef fix_num(expr s)= - sS:=s; nN:=scan_char(".",sS,0,1); + sS:=s; nN:=scan_c(".",sS); if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:=" 0"&sS; ef nN=2: sS:=" "&sS; ef nN=3: sS:=" "&sS; ef nN=4: sS:=" "&sS; fi sS enddef; %------------------------------------------------------------------------------------------------- @@ -1668,6 +1664,7 @@ vardef scan_char(expr c,s,d,n)= ef d=1: for i=n upto length(s): if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor fi nN enddef; +def scan_c(expr c,s)= scan_char(c,s,0,1) enddef; %------------------------------------------------------------------------------------------------- vardef split_str(expr s,c)(suffix v)= at_char[0]:=nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor @@ -1675,5 +1672,5 @@ vardef split_str(expr s,c)(suffix v)= 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_char(":",s,0,1); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef; + nN:=scan_c(":",s); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf index d7883dbeb9e..e172c0175f3 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex index 6cd64c95eed..73b13f6f196 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Print out mcf data list by A.Yamaji 2022.07.18 +% Print out mcf data list by A.Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.86 +% ** mcf2graph.mf must be version 4.87 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) \documentclass{article} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp index 317a93911da..23fd6742a27 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format by Akira Yamaji 2022.07.18 +% Molecular Coding Format by Akira Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph; %%% it must be version 4.86 -message "* mcf_exa_soc 2022.06.12"; +input mcf2graph; %%% it must be version 4.87 +message "* mcf_exa_soc 2022.08.22"; message ""; %------------------------------------------------------------------------------ %%%%sw_frame:=Outside; @@ -12,7 +12,8 @@ message ""; %%%%sw_expand:=1; tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %------------------------------------------------------------------------------ -%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png"; +%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="p%3c-%{EN_}.png"; +%% outputformat:="svg"; outputtemplate:="s%3c-%{EN_}.svg"; %------------------------------------------------------------------------------ %ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));) %------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf index b8b2896f7cc..7f98f432f33 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index 710cf6357ec..0ccfa64654d 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.07.18 +% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.86 +% ** mcf2graph.mf must be version 4.87 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) \documentclass{article} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf index b30b4742e10..0e9ee8f4c22 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf @@ -1,11 +1,10 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file mcf_library.mcf by Akira Yamaji 2022.07.18 +% molecular library file mcf_library.mcf by Akira Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out -% first character of line "+" begin MCF -% first string of line "+-" end MCF -% Cat = Category +% first character of line "+" start,stop MCF +% Cat = Category,EN = Name,MW = Molecular weight %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %============================================================================== % molecular data for mcf_example.tex EXA:1[155] EXA:2[7] @@ -13,898 +12,1107 @@ Cat:biological;EN:Adenine;MW:135.13;EXA: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 + <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 + <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Thymine;MW:126.11;EXA:1 + <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Uracil;MW:112.09;EXA:1 + <30,?6,6=dl,{3,5}://O,{2,4}:NH -+------------------------------------------------------------------------------ ++ %== Amino acid ================================================================ Cat:biological;EN:Glycine;MW:75.07;EXA:- + <30,NH2,!2,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Glycine;MW:75.07;EXA:- + <30,NH2,!2,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Alanine;MW:89.10;EXA:- + <30,NH2,!~wb,?!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Valine;MW:117.15;EXA:- + <30,NH2,!~wb,/?!,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Leucine;MW:131.16;EXA:1 + <30,NH2,!~wb,/!?!,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:- + <30,NH2,!~wb,/'(/*_,!2),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Serine;MW:105.09;EXA:- + <30,NH2,!~wb,/!OH,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Threonine;MW:119.12;EXA:- + <30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Cysteine;MW:121.16;EXA:- + <30,NH2,!~wb,/!SH,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Methionine;MW:149.21;EXA:- + <30,NH2,!~wb,/'(!2,S,!),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Phenylalanine;MW:165.19;EXA:- + <30,NH2,!~wb,/!Ph,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Tyrosine;MW:181.19;EXA:- + <30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Triptophan;MW:204.21;EXA:- + <30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,{2',5}=dl,2=Ph,4:NH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Proline;MW:115.13;EXA:- + <18,?5,3:NH,4:*/COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Glutamine;MW:146.15;EXA:- + <30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Asparagine;MW:132.12;EXA:- + <30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Aspartic acid;MW:133.10;EXA:- + <30,NH2,!~wb,/!COOH,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Glutamic acid;MW:147.13;EXA:- + <30,NH2,!~wb,/'(!2,COOH),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Lysine;MW:146.19;EXA:- + <30,NH2,!~wb,/'(!4,NH2),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Arginine;MW:174.21;EXA:- + <30,NH2,!~wb,!,COOH,@2,\`1,!`1,!2,NH,!,//NH,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Hystidine;MW:155.16;EXA:- + <30,NH2,!~wb,!,COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:biological;EN:L-DOPA;MW:197.19;EXA:- + <30,NH2,!~wb,!,COOH,@2,\,!,Ph,{-3,-4}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Ornithine;MW:132.16;EXA:- + <30,NH2,!~wb,/'(!3,NH2),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Citrulline;MW:175.2;EXA:- + <30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:GABA;MW:103.12;EXA:- + <30,NH2,!4,COOH -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:biological;EN:Citrate;MW:192.12;EXA:- + <30,COOH,!,!2`1.2,!,COOH,@-4`1,\,COOH,4:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:- + <30,COOH,!2,!!,!,COOH,@-4`1,\,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Isocitrate;MW:192.12;EXA:- + <30,COOH,!4,COOH,@-3,\`1,COOH,4:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:- + <30,COOH,!,!2`1.2,//O,!,COOH,@-4,\`1,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:- + <30,COOH,!3,//O,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Succinate;MW:118.09;EXA:- + <30,COOH,!3,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Fumarate;MW:116.07;EXA:- + <30,COOH,!,!!,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Malate;MW:132.07;EXA:- + <30,COOH,!3,COOH,3:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:- + <30,COOH,!,//O,!2,COOH -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:biological;EN:Glucose 1;MW:180.16;EXA:1 + <30,?6,5:O,2:*/OH,{1,3}:/*OH,4:*/*OH,6:*/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Glucose 2;MW:180.16;EXA:1 + <-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Glucose;MW:180.16;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Fructose 1;MW:180.16;EXA:1 + <30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Fructose 2;MW:180.16;EXA:1 + <-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,{2',3}:*/OH,4:/*!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Fluctose;MW:180.16;EXA:1 + Pyranose_hp,#.5,1^$-90:/OH,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Galactose;MW:180.16;EXA:1 + hexose_hp,#.5,{1^$90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Mannose;MW:180.16;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$90,4^$-90}:/OH,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:L-Fucose;MW:164.16;EXA:1 + hexose_hp,#.5,{1^$-90,,2^$-90,3^$90,4^$90}:/OH,6^$-90:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Ribose;MW:150.13;EXA:1 + Pyranose_hp,#.5,{2^$-90,3^$-90,4^$90}:/OH,1^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Deoxyribose;MW:134.13;EXA:1 + Pyranose_hp,#.5,{2^$-90,4^$90}:/OH,1^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:D-Glucosamine;MW:179.17;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90:/NH2,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NHCO!,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Glucuronic acid;MW:194.14;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Maltose;MW:342.3;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Sucrose;MW:342.3;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, |,#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##, #.5,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Lactose;MW:342.3;EXA:1 + hexose_hp,#.5,{1^$90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$0~arc_ltr,O,$0~arc_lbr, |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Cellobiose;MW:342.3;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$0~arc_lbr,O,$0~arc_ltr, |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Trehalose;MW:342.3;EXA:1 + hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,@(1,0),|,hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ||,@4,$-37~arc_lb`3.25,O,&10~arc_br -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:biological;EN:Geraniol;MW:154.25;EXA:1 + <30,!8,OH,{2,6}=dr,{2,6}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Limonene;MW:136.24;EXA:- + <30,?6,2=dl,2:/_,@5,*\,/_,!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:l-Menthol;MW:156.27;EXA:1 + <30,?6,2:/*?!,5:*/_,3:*/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Allicin;MW:162.28;EXA:1 + <-30,!!,!2,SO,!,S,!2,!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Benzoic acid;MW:122.12;EXA:- + <30,Ph,3:/COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Gallic acid;MW:170.12;EXA:- + <30,Ph,3:/COOH,{1,5,6}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Salicylic acid;MW:138.12;EXA:- + <30,Ph,3:/COOH,4:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:- + <30,Ph,@3,\,!!,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- + <30,Ph,@3,\,!!,!,CHO -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Caffeic acid;MW:180.16;EXA:1 + <30,Ph,{1,6}:/OH,@3,\,!!,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Vanillin;MW:152.15;EXA:1 + <30,Ph,2:/OH,3:/O!,5:/CHO -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Stearic acid;MW:284.48;EXA:1 + <30,!17,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Linoleic acid;MW:280.45;EXA:1 + <30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Sphingosine;MW:299.50;EXA:1 + <30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Tocopherol;MW:430.717;EXA:1 + <30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Thiamine;MW:265.35;EXA:1 + <30,Ph,4:/NH2,@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 + <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 + <30,Ph,2:N,4:/COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Nicotinamide;MW:122.12;EXA:1 + <30,Ph,2:N,4:/CONH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Pantothenic acid;MW:219.23;EXA: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 + <30,Ph,2:N,3:/_,4:/OH,{5,6}:/!OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Biotin;MW:244.31;EXA: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 + <30,?6,3=Ph2,1=dl,{2,7,10}:N,6:NH,5://O,1:/NH2, @9,\,!,NH,!,Ph,@-3,\,//O,!,NH,!,/*COOH,!3,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Carotene;MW:536.8726;EXA:1 + <30,?6,4=dl,3:??,5:/_, @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,?6,-6=dl,-5:/_,-1:?? -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Adrenalin;MW:183.21;EXA:1 + <30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Caffeine;MW:194.194;EXA: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 + <30,Ph,2:N,@4,\,?5,8:N! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Capsaicin;MW:305.418;EXA:1 + <30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1 + <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, @5,40~zf`1,O,50,//O^180,&14~zb,2:/COOH,7://_,{13,8'}:*/OH,14:*/_,{1,4}:*/H^60 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Cholesterol;MW:386.664;EXA:1 + <30,?6,{-4,-2}=?6,-4=?5,7=dl, 1:*/OH,{4,12}:*/_^60,{9'^60,10^180,11^-60,-1^-60}:/*H,@-1,17,/*_,!4,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Resveratrol;MW:228.24;EXA:1 + <30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Glutathione;MW:307.33;EXA:1 + <-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Trenbolone;MW:270.37;EXA:1 + <30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,{9^60,11'^-60}:*/H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Luciferin;MW:280.33;EXA:1 + <30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 + <-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Alizarin;MW:240.21;EXA:1 + <30,Ph,3=?6,-3=Ph2,{7,10}://O,{13,14}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Indigo;MW:262.26;EXA:1 + <30,Ph,3=?5,@-2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1 + <30,Ph,3=?5,@-2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O,{1,-2}:/Br -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Carminic Acid;MW:492.39;EXA: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 + <30,Ph,@3,\,!7,Ph,{8,13}=dr,{9,11}://O,{6,-3}:/OH,{5,-4}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Berberine;MW:336.36;EXA: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:- + <30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Luteolin;MW:286.24;EXA:- + <30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Flavone;MW:222.24;EXA: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;EXA:- + <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;EXA:- + <30,Ph,3=?6,10:O,7://O,9:/Ph, -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Flavonol;MW:238.24;EXA:1 + <30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph, -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Cianidanol;MW:290.27;EXA:1 + <30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,9~zf,13,14}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Quercetin;MW:302.24;EXA:1 + <30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:biological;EN:Limonin;MW:470.518;EXA: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,{4^60,8'^60}:*/_,18:??,{1^60,5^180,16^60}:/*H, @14,\*,|,?5,{1,4}=dl,3:O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Cromolyn;MW:468.37;EXA: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 + <30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H, @-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 + <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 + <30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Febrifugine;MW:301.34;EXA:1 + <30,Ph,3=?6,@9,8=dl,\,!2,!~zb,?6,{7,9}:N,-5:NH,{10,12}://O,-1:*/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Hypericin;MW:504.44;EXA: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 + #1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45,-1^-65,5^-45}:/_,4://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Sparteine;MW:234.3803;EXA:1 + <30,?6,3=?6,9=wf,10=wb,@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 + <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,\,!,O,60,//O,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 + <0,?5,{2,5}:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O, @10,\*,Ph,{-2,-3,-4}:/O!,13:/*OH,{11^-60,12'^60}:*/H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Warfarin;MW:308.333;EXA:1 + <30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Genistein;MW:270.24;EXA: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 + <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 + <54,Ph,-4=?5,{-2,-4,-3}=?6,9=dl,11:N,7:NH,{10'^-60,15^-60,16^60}:/*H, @20,*\,O,!,//O,!,Ph,{-2,-3,-4,1,19~zf>rl}:/O!,18:*/COO!>lr -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Rotenone;MW:394.423;EXA: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,*\,/_,!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1 + <30,?3,{3^35,3'^-35}:*/_,@1,*\,!!,?!, @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1 + <30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 + ?6,5=dl,@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:/*H^-60,9:*/_^60,10://O, @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/OCO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Mevastatin;MW:390.52;EXA:1 + <30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_, @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,@5,\*,O,60,//O,!,*/_,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Sesamine;MW:354.35;EXA:1 + <54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Morphine;MW:285.343;EXA:1 + <30,Ph,{2,-4}=?6,(1,12)=?5[2],-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 + <30,Ph,3=Ph,7:N,6:/O!, @10,\,*/OH,/*H^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Atoropin;MW:289.375;EXA:1 + <30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Colchicine;MW:399.443;EXA:1 + <30,Ph,{1,2,6}:/O!,{-4,-5}=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Lycorine;MW:287.315;EXA: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 + <18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Illudin S;MW:264.3;EXA:1 + <30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, {1^35,8^35}:*/_,{1'^-35,9}:*/OH,8:/*!OH^-35 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Muscarine;MW:174.26;EXA:1 + <18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Psilocybin;MW:284.248;EXA:1 + <30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 + #1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, @10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##, @9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin B1;MW:312.27;EXA:1 + <30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, 2:/O!,{8,11}://O,{15^-54,16^54}:*/H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin B2;MW:314.3;EXA:- + <30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,{7,14,17}:O, 2:/O!,{8,11}://O,{15^-54,16^54}:*/H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin G1;MW:328.27;EXA:2 + <30,Ph,6=?6,-2=?6,4=?5,-2=?5,{-2,10}=dl,{7,12,15,18}:O, 2:/O!,{8,11}://O,{16^-54,17^54}:*/H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin G2;MW:330.29;EXA:- + <30,Ph,6=?6,-2=?6,4=?5,-2=?5,10=dl,{7,12,15,18}:O, 2:/O!,{8,11}://O,{16^-54,17^54}:*/H -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin M1;MW:328.3;EXA:- + <30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, 2:/O!,{8,11}://O,15^-54:*/H,16^54:*/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin M2;MW:330.29;EXA:- + <30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,{7,14,17}:O, 2:/O!,{8,11}://O,15^-54:*/H,16^54:*/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Ochratoxin A;MW:403.813;EXA:1 + <30,Ph,@4,\,!,/*COOH,!`1.2,NH,!`1.2,//O,!, Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Deoxynivalenol;MW:296.32;EXA:1 + <30,?6,3=?6,5=dl,1://O,6:/_,-1:O,{4'^60,-2}:*/H,7^30:*/_,@7,72`.9,80`1.3,&9, @8,?3,-3=wf_,-1=si_,-1:O,{2,12^18}:/*OH,3:/*!OH^-60`1 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Patulin;MW:154.12;EXA:1 + <30,?6,3=?5,{2,10}=dl,{6,7}:O,5:/OH,8://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Citrinin;MW:250.247;EXA:1 + <30,?6,3=?6,{2,5,11}=dl,9:O,1://O,2:/_,{7,8'}:*/_,5:/OH,6:/COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Zearalenone;MW:318.364;EXA:1 + <30,Ph,@3,#1,\,!5,60,60,!4,&4,##,{1,5,8}=dl,17:O,16:*/_,{1,5}:/OH,{12,18}://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Fumonisin B1;MW:721.83;EXA:1 + <30,!19,@6,*\,O,!,//O,!2,/COOH,!2,COOH,@7,\*`1.2,O,!,//O,!2,/COOH,!2,COOH, {5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2 -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:synthetic;EN:Benzene;MW:78.11;EXA:- + <30,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Phenol;MW:94.11;EXA:- + <30,Ph,3:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Aniline;MW:93.13;EXA:- + <30,Ph,3:/NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Picric acid;MW:229.10;EXA:- + <30,Ph,{1,3,5}:/NO2,2:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1 + <30,Ph,{1,2,3,4,5,6}:/Ph -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:- + <30,Ph,3=Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Anthracene;MW:178.23;EXA:- + <30,Ph,{3,6}=Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:- + <30,Ph,{4,6}=Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:- + <30,Ph,{6,3,-3}=Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Chrysene;MW:228.3;EXA:- + <30,Ph2,{6,4,-4}=Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Pyrene;MW:202.25;EXA:- + <30,Ph2,{6,4}=Ph,(16,7)=?6[3],-2=dl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Coronene;MW:300.35;EXA: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:synthetic;EN:Kekulene;MW:600.7;EXA: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:- + <-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:2 + <-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 + <-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 + <9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-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 + <67.5,?8,{1,3,5,7}=?5,@11,30`1.15,&12,@14,30`1.15,&15, @17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, {10,13,16,19,21,22,23,24}:S -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA: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 + <30,Ph,{2,4,6}:N,{1,3,5}:/NH2 -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:synthetic;EN:Tartrazine;MW:534.3;EXA:1 + <30,Ph,1:/SO3Na,@4,\,N,!!,N,!,<-12,?5,{-2,-5}=dl,{-2,-3}:N,-1:/COONa,-4:/OH, @-3,-12,Ph,-3:/SO3Na -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Erythrosine;MW:835.9;EXA:1 + <30,Ph,{3,9}=?6,{8,13,16}=dl,10:O,-2://O,{1,5,12,14}:/I,@7,\,Ph,-1:/COOH,6:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 + <30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA: + <30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@2,@(3.5,1.5),Cl,n_^15 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1 + <30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 + <30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,*/NH2,!,Ph,-3:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Ampicillin;MW:349.405;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,/*NH2,!,Ph -+------------------------------------------------------------------------------ -Cat:antibiotics;EN:benzyl-Penicillin;MW:334.4;EXA:1 ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Penicillin G;MW:334.4;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!2,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Penicillin V;MW:350.3895;EXA:1 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,NH,!,//O,!2,O,!,Ph ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,N,!!,!,?7,-7:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,Ph,-2=Ph,-9:/O!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph,-5:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_, @-1,-24,Ph,{-1,-5}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH,6:/_, @4,*\^15,NH,!,//O,!,*/NH2,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefalonium;MW:458.5107;EXA:1 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, @4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S, @6,\,!,|,Ph,1:N,1:p_^180,@4,\,//O,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefazorin;MW:454.51;EXA:1 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!2,?5,{-2,-4}=dl,{-1,-2,-3,-5}:N, @6,\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Cefoperazone;MW:645.67;EXA:1 ++ +<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, + @4,*\^15,NH,!,//O,!2,NH,!,//O,!,?6,{-3,-6}:N,{-4,-5}://O,-3:/!, + @6,\,!,S,!,?5,{-3,-5}=dl,-1:/_,{-1,-2,-3,-4}:N, + @11,\*,Ph,-3:/OH ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefquinome;MW:528.6;EXA:1 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, @6,\,!,Ph,-2=?6,-10:N,-10:p_^180 -+------------------------------------------------------------------------------ -Cat:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:1 ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:- + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, @6,\,!,S,!,//O,!,?5,{-1,-3}=dl,-4:O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O,@6,\,!,O,!,//O,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Apramycin;MW:539.58;EXA:1 + <30,?6,-4=?6,{2,10}:O,@1,\*,O,60~zb,?6,@9,\*,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 + <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4,20'}:*/NH2,6:*/OH, 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 + <-30,?6,@1,\*,O,0~zb,?6,-5:O,@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:1 + <30,?6,3:O,2:/*!NH2,{1,6'}:*/OH,5:*/NH2, @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15, @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt, @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,{-2,-3'}:*/OH,-4:/*!NH2>60 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Streptmycin;MW:581.574;EXA:1 + <54,?5,3:O,4:/*_,5:/OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, @5,-48,!!,O,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1 + <54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Spectinomycin;MW:332.35;EXA: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:/*_,{2,6}:*/NH! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Tobramycin;MW:467.51;EXA:1 + <-30,?6,@1,\*,O,0~zb,?6,-5:O,@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:1 ++ +<-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}:/*_,5:/*OH,3://O,6:/*O!>vt, + @-6,\*^-30,O,!~wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, + @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##, + @8,\*,!,!!,O ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 + <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, @@ -912,7 +1120,38 @@ Cat:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 @-6,\*^-30,O,!~wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-4:*/_,{-1,-3}:/*OH,##, @8,\*,!,!!,O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Josamycin;MW:827.995;EXA:1 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH, + @5,\*^-25,O,!,//O,!, + @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35,-4}:/*_,##, + @-3,*\,O,60,//O,60,-60,/_,!, + @8,\*,!,!!,O ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH, + @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35,-4}:/*_,##, + @-3,*\,O,60,//O,60,-60,60, + @8,\*,!,!!,O ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Erythromycin;MW:733.93;EXA:1 ++ +<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, + 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, + {6^35,11,12^-35}:*/OH, + @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, + @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 + <24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60, @@ -921,7 +1160,8 @@ Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 {-1,-6}:O,-3:*/_,@-2,\,*/_,!2, 17:/_,19:/*_,@18,\,O,!,?6`.7,-1:O,#.5,-2:*/_,-4:*/O!,##, @-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2 + <30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, @@ -929,16 +1169,8 @@ Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2 {-1^35,-2'^-60}:*/H,-2=?5,2:O,{3^25,7^-25}://O,1:*/!, @-2,\*,O,66~zb,?6`.7,-1:O,#.5,-2:*/_,{-3',-4,-5}:*/O!,8:*/_,5^-65:*/H,##, @9,\*,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,4:*/N?! -+------------------------------------------------------------------------------ -Cat:antibiotics;EN:Spiramycin;MW:843.1;EXA:1 + -<-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}:/*_,5:/*OH,3://O,6:/*O!>vt, - @-6,\*^-30,O,!~wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, - @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, - @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##, - @8,\*,!,!!,O -+------------------------------------------------------------------------------ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1 + <-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60, @@ -946,7 +1178,8 @@ Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1 {2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH, 18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH, @10,*\^15,O,90,?6`.7,-1:O,#.5,{-3,-5'}:*/OH,-4:/*NH2,-2:/*_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Tylocin;MW:916.10;EXA:1 + <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, @@ -955,7 +1188,8 @@ Cat:antibiotics;EN:Tylocin;MW:916.10;EXA:1 @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##, @8,\*,!,!!,O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1 + <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, @@ -963,33 +1197,47 @@ Cat:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1 @-1,*\,-60,O,0~zb,?6`.7,-5:O,#.5,{-1,-2}:*/O!,-3:*/OH,-4:/*_,##, @7,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,{-1,-3}:/*OH,-4:*/_,##, @8,\*,!2,?6`.7,-6:N,#.5,{-2,-4}:*/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ +Cat:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 ++ +<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, + @8,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, + {5,13}=dl,15=?3,-2=wf,-1=wb,-1:O,3:O,2:/*!,{4,12}://O,{7,9,11'}:*/_,1:/*OH^-80, + @1,*\,!,O,!~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,{-1,-2}:/O! ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Chlortetracyclin;MW:478.88;EXA:1 + <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,2:/Cl, {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:1 + <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,11:*/OH, {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1 + <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35, {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1 + <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_, {5,13~wf^60,11~wf,14,16}:/OH,15:*/N?!,@17,\,//O,!,NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Tiamulin;MW:493.74;EXA:1 + <-45.5,?8,-3=?5,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb, {3^-45,5,8}:*/_,@3,\*^30,!~dl,4:/*OH,11://O,7:*/H^60, @1,15,O,!,//O,!2,S,60,60,-60,N!2,60,-60 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1 + <30,Ph,6:/_^30,5:/OH,-6=?5,-3:O,-8=?6,{-2,-4}=dl,{-1,-4}:/OH, @@ -997,1261 +1245,1559 @@ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1 60,-60,60,60,-60,60,-53,66,-53~dl,66`1.2,O,##,&$8, ||,{9,15}://O,16:/_,{20,24^30}:*/_,{21,23}:/*OH,{8^60,22,26^30}:/*_, -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! -+------------------------------------------------------------------------------ ++ %============================================================================== Cat:pesticide;EN:BHC;MW:290.83;EXA:- + <30,?6,{1,2',3,4,5',6}:*/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:- + <30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:op-DDT;MW:354.49;EXA:- + <30,Ph,4:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:pp-DDD;MW:320;EXA:- + <30,Ph,6:/Cl,@3,\,/CCl2,!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:pp-DDE;MW:318;EXA:- + <30,Ph,6:/Cl,@3,\,//CCl2,!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:EPN;MW:323.303;EXA:- + <30,!2,O,!,P,//S,/Ph^170,!,O,!,Ph,-3:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:XMC;MW:179.2;EXA:- + <30,Ph,{1,5}:/_,@3,\,O,!,//O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:- + <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:- + <30,Ph,{4,6}:/Cl,@3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N,@7,?5,{-1,-4}:O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:- + <30,Ph,2:/_,4:/!,@3,\,N,!2,O,!2,@7,\,//O,!2,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Atrazine;MW:215.7;EXA:- + <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Anilofos;MW:367.9;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,N,/?!,!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Alachrol;MW:269.8;EXA:- + <-30,!,O,!2,N,!,//O,!2,Cl,@4,\,|,Ph,{2,6}:/! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Isazofos;MW:313.74;EXA:- + <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?5,{2,5}=dl,{2,4,5}:N,4:/Cl,3:/?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Isoprcarb;MW:193.246;EXA:- + <30,Ph,2:/?!,@3,\,O,!,//O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Isoprothiolane;MW:290.4;EXA:- + <30,!?!,O,!,//O,!2,//O,!,O,!?!,@5,\\,|,?5,{2,5}:S -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Iprobenfos;MW:288.34;EXA:- + <30,!?!,O,!,P,//O,/O!?!^170,!,S,!2,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Uninnazole-P;MW:291.779;EXA:- + <30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Esprocarb;MW:265.4;EXA:- + <30,Ph,@3,\,!,S,!,//O,!,N,/!,!,/?!,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Ethalfluralin;MW:333.3;EXA:- + <30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Ethion;MW:384.46;EXA:- + <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:- + <30,Ph,@3,\,O,!,P,//S,/O!2>rl^160,!,S,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Ethofenprox;MW:376.5;EXA:- + <30,Ph,@5,\,O,!,Ph,@10,\,O,!3,??,!,Ph,-3:/O!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Ethoprophos;MW:242.33;EXA:- + <-30,!3,S,!,P,//O,/S!3^160>rl,!,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Ethrimfos;MW:292.29;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Endrin;MW:380.91;EXA:- + <30,?6`1.3,3=?6,6=dl,9=?3,-1:O, @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Oxadiazon;MW:345.2;EXA:- + <30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Oxadixyl;MW:278.3;EXA:- + <30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:- + <30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cadusafos;MW:270.386;EXA:- + <-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cafenstrole;MW:350.4;EXA:- + <30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:- + <30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Carboxin;MW:235.301;EXA:- + <30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Quinalphos;MW:298.30;EXA:- + <30,!,O,!2,P,//S,/O!2^160>rl,!,O,!,|,Ph,3=Ph,{2,5}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Quinoxyfen;MW:308.13;EXA:- + <30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Quitozene;MW:295.3;EXA:- + <30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:- + <30,Ph,@3,\,/COO!,!!,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Clomazone;MW:239.7;EXA:- + <30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- + <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:- + <-30,!,O,!,P,//S,/O!^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:- + <18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3,@2,\,!,O,!2,@3,\,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorfenson;MW:303.153;EXA:- + <30,Ph,@3,\,O,!,SOO,!,Ph,{6,12}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:- + <30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!!,!,Cl,@6,\`1,|,Ph,{2,4}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorpropham;MW:213.7;EXA:- + <30,Ph,6:/Cl,@4,\,NH,!,//O,!,O,!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorbenside;MW:269.183;EXA:- + <30,Ph,@3,\,S,!2,Ph,{6,12}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:- + <30,Ph,@3,\,/OH^-35,/COO!2^30>lr,!,Ph,{6,11}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:- + <30,Ph,@5,\,//O,60,NH,!,@4,\,NH,!,//O,!,<24,?5,{-1,-3}=db,{-3,-4}:N,-2:/Br, @-4,24,Ph,-5:N,-1:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Azoxystrobin;MW:403.4;EXA:- + <30,Ph,2:/OH,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,/O!,!,//O,!,O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thiuram;MW:240.43;EXA:- + <30,!,N!,!,//S,!,S,!,S,!,//S,!,N!,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Probenazole;MW:223.25;EXA:- + <12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O,@9,\,O,!2,!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Penflufen;MW:317.41;EXA:- + <30,Ph,@3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:MCPA;MW:200.62;EXA:- + <30,Ph,1:/Cl,5:/_,@4,\,O,!2,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Asulam;MW:230.2;EXA:- + <30,Ph,@3,\,SOO,!,NH,!,//O,!,O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Imazasulfuron;MW:412.81;EXA:- + <-11.8,?6,3=?5,{1,5,7,9}=db,-3:N,8:/Cl, @-1,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-1,-5}:N,{-3,-5}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Triaziflam;MW:333.4;EXA:- +, <30,Ph,{2,6}:/_,@4,\,O,!2,?!,NH,!,Ph,{-1,-3,-5}:N,-2:/NH2,@-4,\,??,!,F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Trichlopyr;MW:256.47;EXA:- +, <30,Ph,2:N,{1,4,6}:/Cl,@3,\,O,!2,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:- +, <6,?5,{3,5}=db,{1,2}:N,5:/Cl,@3,\,SOO,!,NH,!,//O,!,NH,!,Ph,@4,\,//O,!,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flupoxam;MW:460.8;EXA:2 + <30,Ph,4:/Cl,@1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph,@-3,\,//O,!,NH2, @3,\,!,O,!,/F^35,/F^-35,!,CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyanazine;MW:240.7;EXA:- + <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!,??,!,CN -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyanophos;MW:243.22;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,4:/CN -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diethofencarb;MW:267.3;EXA:- + <30,Ph,@4,\,NH,!,//O,!,O,!?!,{1,6}:/O!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- + <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:- + <30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,@-4,\,O,!?!,COO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyhalothrin;MW:449.86;EXA:- + <-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/CF3,!,Cl, @3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:- + <30,Ph,1:/CN,4:/F,@3,\,O,!,|,Ph,@-3,\,O,!?!,//O,!,O,!4 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diphenamid;MW:239.3;EXA:- + <30,Ph,@3,\,!,Ph,@-5,\,//O,!,N,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyfluthrin;MW:434.3;EXA:- + <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-3:/F,-4:/OPh>rl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diflufenican;MW:394.29;EXA:- + <30,Ph,{1,5}:/F,@4,\,NH,!,//O,!,Ph,6:N,@-5,\,O,!,Ph,-3:/CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyproconazole;MW:291.8;EXA:- + <30,?3,@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:- + <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Simazine;MW:201.7;EXA:- + <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimethametryn;MW:255.4;EXA:- + <30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!?!,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:- + <-30,!,O,!,P,//O,/O!^160,!,O,!,!~dl,!,Cl,@5,\`1,Ph,{-5,-3}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimethenamid;MW:275.8;EXA:- + <-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,//O,!2,Cl,@6,\,?!2,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimethoate;MW:229.25;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Simetryn;MW:213.3;EXA:- + <30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimepiperate;MW:263.4;EXA:- + <30,Ph,@3,\,??,!,S,!,//O,!,|,?6,1:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diazinon;MW:304.35;EXA:- + <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{4,6}:N,5:/_,3:/?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thiobencarb;MW:257.776;EXA:- + <30,Ph,1:/Cl,@4,\,!,S,!,//O,!,N,/!,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thiometon;MW:246.34;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!3,S,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thifluzamide;MW:528.08;EXA:- + <-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_, @4,\,//O,!,NH,!,<6,|,Ph,{2,6}:/Br,@-3,\,O,!,CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dieldrin;MW:380.895;EXA:- + <30,?6`1.2,3=?6,6=dl,9=?3,-1:O,@2,148~wf`1.4,&5~wb, @7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Aldrin;MW:364.908;EXA:- + <30,?6`1.3,3=?6,{6,9}=dl, @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,11^-210,11^-150}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tecnazene;MW:260.879;EXA:- + <30,Ph,{1,3,4,6}:/Cl,5:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:- + <-30,!,O,!,P,//O,/O!^160,!,O,!,!!,!,Cl,@5,\`1,|,Ph,{2,4,5}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tetraconazole;MW:372.14;EXA:- + <-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tetradifon;MW:356.038;EXA:- + <30,Ph,@3,\,SOO,!,Ph,{6,10,11,13}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thenylchlor;MW:323.835;EXA:- + <6,?5,{2,5}=dl,4:S,2:/O!,@3,\,!,N,!,//O,!2,Cl,@7,-15,Ph,{-1,-5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tebuconazole;MW:307.8;EXA:- + <36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:- + <6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,//O,!,NH,!2,Ph,-3:/??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tefluthrin;MW:418.736;EXA:- + <-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!,Cl, @3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Terbutryn;MW:241.4;EXA:- + <30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!,??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Terbufos;MW:288.42;EXA:- + <30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Triadimefon;MW:293.8;EXA:- + <30,Ph,6:/Cl,@3,\,O,!2,//O,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Triazophos;MW:313.31;EXA:- + <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:- + <-30,!?!,N,/?!,!,//O,!,S,!2,/Cl,!!,/Cl,!,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tribufos;MW:314.50;EXA:- + <30,!4,S,!,P,//O,/'(S,!4)^160>rl,!,S,!4 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,6}:/Cl,4:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Trifluralin;MW:335.3;EXA:- + <30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!2,!3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Napropamide;MW:271.4;EXA:- + <-30,Ph,4=Ph,@10,\,O,!,??,!,//O,!,N,/!,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:- + <30,Ph,5:/NO2,@1,\,//O,!,O,!?!,@3,\,//O,!,O,!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Norflurazon;MW:303.7;EXA:- + <30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl,@4,\,Ph,-4:/CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- + <30,Ph,6:/Cl,@3,\,!2,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Picolinafen;MW:376.331;EXA:- + <30,Ph,5:/CF3,@3,\,O,!,|,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bitertanol;MW:337.4;EXA:- + <30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bifenox;MW:342.14;EXA:- + <30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bifenthrin;MW:422.88;EXA:- + <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,/Cl,!,CF3,@3,\,//O,!,O,!,-60,Ph,-1:/_,-2:/Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Piperophos;MW:353.48;EXA:- + <-30,!3,O,!,P,//S,/O!?!^160>rl,!,S,!2,//O,!,|,?6,1:N,6:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyraclofos;MW:360.80;EXA:- + <30,!2,O,!,P,//O,/S!3^160>rl,!,O,!, <-12,|,?5,{1,4}=dl,{3,4}:N,@-3,-12,|,Ph,4:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyrazophos;MW:373.37;EXA:- + <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!, |,?5,3=?6,{2,5,7,9}=dl,{4,5,6}:N,7:/_,-2:/COO!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- + <30,Ph,6:/Cl,4:/F,@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:- + <30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,|,Ph,4:/??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:- + <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:- + <30,Ph,5:/??!,@3,\,//O,!,S,!,N,?!,|,Ph,2:N,3:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:- + <30,Ph,@5,\,O,!,Ph,@-3,\,O,!2,?!,O,-60,|,Ph,2:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- + <30,Ph,2:/OCO!,@5,\,/_,!!,N,!,O,!,@3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_,@-4,\,N,/!,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- + <30,Ph,@3,\,NH,!,|,Ph,{2,6}:N,{3,5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyroquilon;MW:173.2;EXA:- + <30,Ph,3=?6,10:N,9://O,(11,4)=?5 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:- + <36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,@3,\,|,Ph,{3,5}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fipronil;MW:437.2;EXA:- + <30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, @-2,\,S,//O,!,CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenomiphos;MW:303.36;EXA:- + <30,!2,O,!,P,//O,/NH!?!^160,!,O,!,|,Ph,3:/_,4:/S! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenarimol;MW:331.2;EXA:- + <30,Ph,@3,\,!,Ph,{4,11}:/Cl,7:/OH^30,@7,-30,|,Ph,{3,5}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- + <30,Ph,@3,\,O,!5,S,!,//O,!,N,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fensulfothion;MW:308.35;EXA:- + <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,@-3,\,S,//O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenthion;MW:278.33;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,4:/S! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Phenthoate;MW:320.358;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!,/Ph,!,//O,!,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenvalerate;MW:419.91;EXA:- + <30,Ph,6:/Cl,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenpropathrin;MW:349.4;EXA:- + <-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_, @3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenpropimorph;MW:303.49;EXA:- + <30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,|,Ph,4:/??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Phthalide;MW:271.9;EXA:- + <30,Ph,3=?5,8:O,9://O,{1,2,5,6}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Butachlor;MW:311.85;EXA:- + <30,!4,O,!2,N,!,//O,!2,Cl,@7,\,Ph,{-1,-5}:/! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Butamifos;MW:332.36;EXA:- + <-30,!2,?!,NH,!,P,//S,/O!2^170>rl,!,O,!,|,Ph,2:/NO2,5:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bupirimate;MW:316.42;EXA:- + <30,Ph,{4,6}:N,1:/_,@3,\,O,!,SOO,!,N,?!,2:/!3,@5,\,NH,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Buprofezin;MW:305.4;EXA:- + <-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!,@4,\~dm,N,!,??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:- + <30,Ph,1:/Cl,6:/F,@3,\,N,!?!,//O,!,O,!,@7,\,//O,-60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:- + <30,Ph,{4,6}:N,1:/CF3,5:/O!?!,@3,\,O,!2,Ph,@-1,\,|,!!,!,O,!,1:/COO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fluquinconazole;MW:376.2;EXA:- + <30,Ph,3=?6,8=dl,{7,9}:N,6:/F,10://O,@8,\, |,?5,{2,4}=dl,{1,3,5}:N,@$9,\,|,Ph,{4,6}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fludioxonil;MW:248.2;EXA:- + <30,Ph,5=?5,{7,9}:O,{8^-40,8^40}:/F,@4,\,|,?5,{2,5}=dl,-2:NH,-4:/CN -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flucythrinate;MW:451.5;EXA:- + <30,Ph,@6,\,O,!,/F,!,F,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flutolanil;MW:323.3;EXA:- + <30,Ph,2:/CF3,@3,\,//O,!,NH,!,Ph,-1:/O!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fluvalinate;MW:502.92;EXA:- + <30,Ph,5:/Cl,1:/CF3,@4,\,NH,!,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flumioxazin;MW:354.337;EXA:- + <30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O,@-4,\,!,!!!, @1,\,|,?5,3=?6,3=dr,1:N,{2,5}://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pretilachlor;MW:311.85;EXA:- + <30,Ph,{2,4}:/!,@3,\,N,!3,O,!3,@$7,\,//O,!2,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Procymidone;MW:284.136;EXA:- + ?6,1:N,@3,&5,{2,6}://O,{3,5}:/_,@1,\,|,Ph,{3,5}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Prothyophos;MW:329.18;EXA:- + <-30,!3,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propachlor;MW:211.689;EXA:- + <30,Ph,@3,\,N,/?!,!,//O,!2,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propazine;MW:229.7;EXA:- + <30,Ph,{2,4,6}:N,5:/Cl,{1,3}:/NH!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propanil;MW:218.077;EXA:- + <30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propaphos;MW:304.343;EXA:- + <-30,!3,O,!,P,//O,/O!3^160>rl,!,O,!,|,Ph,4:/S! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propyzamide;MW:256.1;EXA:- + <30,Ph,{1,5}:/Cl,@3,\,//O,!,NH,!,??,!,!!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propiconazole;MW:342.22;EXA:- + <30,Ph,{4,6}:/Cl,@3,\,!2,|,?5,{2,4}=dl,{1,2,4}:N,@$7,?5,{-1,-4}:O,-3:/!2^-15 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:- + <18,?5,2://O,3:*\^-12,!4,@4,\*,!,//O,!,O,!3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Profenofos;MW:373.6;EXA:- + <30,!2,O,!,P,//S,/O!3^160>rl,!,O,!,|,Ph,2:/Cl,4:/Br -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bromacil;MW:261.119;EXA:- + <30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:/?!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Prometryn;MW:241.4;EXA:- + <30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bromobutide;MW:312.2;EXA:- + <30,Ph,@3,\,??,!,NH,!,//O,!,/Br,!,??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bromophos;MW:365.99;EXA:- + <-30,!,O,!, P,//S,/O!^160,!,O,!,|,Ph,{3,6}:/Cl,4:/Br -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bromopropylate;MW:428.12;EXA:- + <30,Ph,@3,\,!,Ph,{6,11}:/Br,7:/OH^-45,@7,30,//O,!,O,-60,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Hexaconazole;MW:314.2;EXA:- + <36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,-4^30:/OH,@-5,-30,|,Ph,{4,6}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Hexazinone;MW:252.31;EXA:- + <30,?6,3=dl,{2,4,6}:N,2:/_,{1,5}://O,6:/?6,3:/N?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Benalaxyl;MW:325.4;EXA:- + <30,Ph,@3,\,!,//O,!,N,!?!,//O,!,O,!,@-5,\,|,Ph,{2,6}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Benoxacor;MW:260.1;EXA:- + <90,Ph,3=?6,7:N,10:O,8:/_,@7,\,//O,!,/Cl,!,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Heptachlor;MW:373.35;EXA:- + <30,?6`1.3,3=?5,{6,8}=dl,@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:- + <-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/Cl,!,Cl, @3,\,//O,!,O,!2,Ph,@-4,\,O,-60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Penconazole;MW:284.184;EXA:- + <30,Ph,{4,6}:/Cl,@3,\,/!2,!2,|,<30,?5,{2,4}=dl,{1,2,4}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pendimethalin;MW:281.3;EXA:- + <30,Ph,{3,5}:/NO2,{1,2}:/_,@4,\,NH,!?,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Benfluralin;MW:335.3;EXA:- + <30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!,!4 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Benfuresate;MW:256.3;EXA:- + <30,Ph,3=?5,7:O,9:??,@6,\,O,!,SOO,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bensulide;MW:397.5;EXA:- + <30,!?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Phosalone;MW:367.80;EXA:- + <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:- + <-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,{2,5}://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Phorate;MW:260.4;EXA:- + <30,!2,O,!,P,//S,!,S,!2,S,!2,4^160>rl:/O!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Malathion;MW:330.35;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,O,!2,@5,\`1,!,//O,!,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Myclobutanil;MW:288.8;EXA:- + <36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,7:/CN^30,@7,-30,|,Ph,4:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Methidathion;MW:302.32;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,4=dl,{1,5}:N,3:S,2://O,4:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Methoxychlor;MW:345.644;EXA:- + <30,Ph,@3,\,!,Ph,{6,11}:/O!,7:/CCl3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Metolachlor;MW:283.8;EXA:- + <30,Ph,5:/!,3:/_,@4,\,N,!,//O,!2,Cl,@7,\,?!2,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Mevinphos;MW:224.15;EXA:- + <-30,!,O,!,P,//O,/O!^160,!,O,!?,!!,!,//O,!,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Mefenacet;MW:298.4;EXA:- + <12,Ph,3=?5,9=dl,9:N,7:S,@8,\,O,!2,//O,!,N,?!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:- + <18,?5,5=dl,{4,5}:N,3^65:/_,{1^12,3^-12}:/COO!2,@4,-24,|,Ph,{4,6}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Mepronil;MW:269.3;EXA:- + <30,Ph,2:/_,@3,\,//O,!,NH,!,|,Ph,5:/O!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Molinate;MW:187.3;EXA:- + <47,?7,3:N,@3,\,//O,!,S,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Resmethrin;MW:338.4;EXA:- + <-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,?!,@3,\,//O,!,O,!2, |,?5,{3,5}=dl,2:O,@3,\,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Lenacil;MW:234.3;EXA:- + <30,?6,3=?5,3=dl,6:N,2:NH,{1,5}://O,6:/?6 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:- + <30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!2,Ph,@-2,\,O,60,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Paraquat;MW:257.16;EXA:- + Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15, @10,@(0,1.2),Cl,n_^15 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:- + Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:- + <26,?7,7=?6[13],@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:- + <30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N -+------------------------------------------------------------------------------ ++ %****************************************************************************** Cat:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?6,-3=?6,{2,4,8,10}=dl,{1:3}:N,6://O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Azoxystorbin;MW:403.394;EXA:- + <30,Ph,2:/CN,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,//!O!,!,//O,!,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Aramite;MW:334.859;EXA:- + <30,Ph,6:/??!,@3,\,O,!2,?!,O,!,S,//O,!,O,!3,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Aldicarb;MW:190.3;EXA:- + <-30,!,S,!,??,!,!!,N,!,O,!,//O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Aldoxycarb;MW:222.3;EXA:- + <30,!,//O,!,NH,!,O,!,N,!!,!,??,!,SOO,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Isoxaflutole;MW:359.319;EXA:- + <30,Ph,6:/CF3,@4,\,SOO,!,@3,\`1,//O,!`1,<-12,|,?5,{1,4}=dl,3:O,4:N,2:/?3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Iprovalicarb;MW:320.4;EXA:- + <30,Ph,6:/_,@3,\,!?!,NH,!,//O,!,??,!,NH,!,//O,!,O,!?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Imazalil;MW:297.2;EXA:- + <-30,!2,O,!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:- + <30,Ph,1:N,6:/Cl,@3,\,!,|,?5,1:N,3:NH,@2,\\,N,!,NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Indanofan;MW:340.80;EXA:- + <30,Ph,3=?5,{7,9}://O,8^55>lr:/!,@8,-30,!2,|,Ph,5:/Cl,||,@11,?3,-2:O -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Indoxacarb;MW:527.837;EXA:- + <-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/COO!, @12,\,//O,!,N,/COO!,!,Ph,@-3,\,O,!,CF3 -+------------------------------------------------------------------------------ ++ Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:- + <-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,! -+------------------------------------------------------------------------------ ++ Cat:pesticide;EN:Oryzalin;MW:346.4;EXA:- + <30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Carbaryl;MW:201.22;EXA:- + <30,Ph,5=Ph,@4,\,//O,!,O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Carpropamid;MW:334.665;EXA:- + <-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!,@3,\,//O,!,NH,!?!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cumyluron;MW:302.802;EXA:- + <30,Ph,@4,\,??,!,NH,!,//O,!,NH,!2,|,Ph,6:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:- + <90,Ph,4=Ph,2:N,10:/Cl,@7,\,O,!2,//O,!,O,!?,!5 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Clotianidin;MW:249.673;EXA:- + <6,?5,{3,5}=dl,2:S,5:N,1:/Cl,@3,\,!,NH,!,/NH!,!!,N,!,NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chromafenozide;MW:394.515;EXA:- + <30,?6,3=?6,5:O,{7,9,11}=dl,7:/_,@8,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Clomeprop;MW:324.2;EXA:- + <30,Ph,{4,6}:/Cl,5:/_,@3,\,O,!?!,//O,!,NH,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chloridazon;MW:221.6;EXA:- + <30,?6,{3,4}:N,{2,6}=dl,5://O,1:/NH2,6:/Cl,4:/Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Chloroxuron;MW:290.745;EXA:- + <30,Ph,6:/Cl,@3,\,O,!,Ph,@-3,\,NH,!,//O,!,N,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyazofamid;MW:324.783;EXA:- + <18,?5,{2,5}=dl,{2,4}:N,1:/Cl,3:/CN,@4,\,SOO,!,N,?!,@5,\,Ph,-3:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diuron;MW:233.1;EXA:- + <30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyflufenamid;MW:412.36;EXA:- + <30,Ph,4^20:/CF3,{1,2}:/F,@3,\,!,NH,!,//O,!2,Ph,@-10,\\,N,!,<-12,O,!2,?3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Diflubenzuron;MW:310.7;EXA:- + <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Cyprodinil;MW:225.295;EXA:- + <30,Ph,{2,4}:N,5:/_,1:/?3,@3,\,NH,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Simeconazole;MW:293.417;EXA:- + <36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,??!,@7,-30,Ph,-3:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimethirimol;MW:209.29;EXA:- + <30,?6,{3,5}=dl,1://O,2:NH,3:/N?!,4:N,5:/_,6:/??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Dimethomorph;MW:387.86;EXA:- + <30,?6,1:O,4:N,@4,\,//O,!,!!`1,!,|,Ph,{4,5}:/O!,||,@9,\,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Silafluofen;MW:408.588;EXA:- + <30,Ph,@5,\,O,!,Ph,-1:/F,@10,\,!3,Si,??,!,Ph,-3:/O!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Di-allate;MW:270.212;EXA:- + <-30,!?!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Daimuron;MW:268.4;EXA:- + <30,Ph,@4,\,??,!,NH,!,//O,!,NH,!,Ph,-3:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thiacloprid;MW:252.72;EXA:- + <30,Ph,1:N,6:/Cl,@3,\,!,<-12,|,?5,1:N,3:S,@-4,\\,N,!,CN -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thiabendazole;MW:201.247;EXA:- + <30,Ph,3=?5,8=dl,9:NH,7:N,@8,\,|,?5,{1,4}=dl,3:S,5:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Thiamethoxam;MW:291.71;EXA:- + <30,?6,2:O,{4,6}:N,6:/_,@5,\\,N,!,NO2,@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tebuthiuron;MW:228.3;EXA:- + <18,?5,{3,5}=dl,{4,5}:N,2:S,1:/??!,@3,\,N,?!,//O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tebufenozide;MW:352.5;EXA:- + <30,Ph,6:/!,@3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Teflubenzuron;MW:381.1;EXA:- + <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,{3,5}:/Cl,{4,6}:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Tridemorph;MW:297.5;EXA:- + <30,?6,3:N,6:O,{1,5}:/_,3:/!12 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Triflumuron;MW:358.701;EXA:- + <30,Ph,4:/Cl,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,@5,\,O,!,CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Naproanilide;MW:291.35;EXA:- + <30,Ph,4=Ph,@8,\,O,!?!,//O,!,NH,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Novaluron;MW:492.706;EXA:- + <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!, Ph,-4:/Cl,@-3,\,O,!,/F^-35,/F^35,!,/F,!,O,!,CF3 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:- + <30,Ph,@3,\,!,O,!,<12,|,?5,{2,5}=dl,{4,5}:N, @4,12,Ph,-3:/Cl,||,@2,\,N,/O!,!,COO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pirimicarb;MW:238.291;EXA:- + <30,Ph,{1,5}:N,{2,3}:/_,6:/N?!,@4,\,O,!,//O,!,N,?! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenoxycarb;MW:301.35;EXA:- + <30,Ph,@5,\,O,!,Ph,@-3,\,O,!3,NH,!,//O,!,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenobucarb;MW:207.3;EXA:- + <30,Ph,5:/?!2,@4,\,O,!,//O,!,NH! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Ferimzone;MW:254.337;EXA:- + <30,Ph,4:/_,@3,\,/_,!!,N,!,NH,!,|,Ph,{2,6}:N,{3,5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenamidone;MW:311.403;EXA:- + <18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48:/*Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fenpyroximate;MW:421.49;EXA:- + <-6,?5,{3,5}=db,{1,2}:N,{2,5}:/_,@3,-15,O,!,Ph, @4,\,!!,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Phenmedipham;MW:300.32;EXA:- + <30,Ph,5:/_,@3,\,NH,!,//O,!,O,!,Ph,@-4,\,NH,!,//O,!,O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Butafenacil;MW:474.817;EXA:- + <30,?6,6=dl,{3,5}:N,{2,4}://O,5:/_,6:/CF3, @3,\,Ph,-3:/Cl,@-2,\,//O,!,O,!,??,!,//O,!,O,!2,!! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flufenacet;MW:363.331;EXA:- + <6,?5,{2,5}=dl,{1,2}:N,4:S,5:/CF3,@3,\,O,!,-60,//O,!,N,/?!,!,|,Ph,4:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Flufenoxuron;MW:488.77;EXA:- + <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,Ph,-1:/F,@-3,\,O,!,|,Ph,4:/CF3,6:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Fluridone;MW:329.3;EXA:- + <30,?6,{3,6}=dl,2:N,2:/_,5://O,@4,\,Ph,-4:/CF3,6:/Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Propaquizafop;MW:443.884;EXA:- + <90,Ph,3=?6,{8,10}=dl,{7,10}:N,1:/Cl, @8,\,O,!,|,Ph,@4,\,O,|,!2,//O,!,O,!,-60,!,O,-60,N,-60~dr,!,{2,9}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Hexaflumuron;MW:461.14;EXA:- + <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!, |,Ph,{3,5}:/Cl,@4,\,O,!,/F^-35,/F^35,!,/F,!,F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Hexathiazox;MW:352.877;EXA:- + <30,?6,@3,\,NH,!,//O,!,<-24,|,?5,1:N,3:S,2://O,5:/_,@4,\,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pencycuron;MW:328.84;EXA:- + <30,Ph,6:/Cl,@3,\,!,N,/?5,!,//O,!,NH,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Bendiocarb;MW:223.228;EXA:- + <30,Ph,5=?5,{7,9}:O,8:??,@4,\,O,!,//O,!,NH! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Pentoxazone;MW:353.774;EXA:- + <66,?5,5://?!,1:O,3:N,{2,4}://O,@3,\,|,Ph,4:/Cl,6:/F,@3,\,O,!,?5 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Boscalid;MW:343.21;EXA:- + <30,Ph,5:N,4:/Cl,@3,\,//O,!,NH,!,Ph,@-1,\,Ph,-3:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:- + Ph,3=?5,9=dl,7:S,9:N,@8,\,N,?!,//O,!,NH,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:- + <30,Ph,2:/_,1:/O!,@3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Monolinuron;MW:214.6;EXA:- + <30,Ph,6:/Cl,@3,\,NH,!,//O,!,N,?!,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Lactofen;MW:461.78;EXA:- + <30,Ph,4:/Cl,6:/CF3,@3,\,O,!,Ph,-3:/NO2,@-4,\,//O,!,O,!?!,//O,!,O,!2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Linuron;MW:249.1;EXA:- + <30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?!,O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:pesticide;EN:Lufenuron;MW:511.15;EXA:- + <30,Ph,{2,4}:/F, @3,\,//O,!,NH,!,//O,!,NH,!,Ph,{-1,-4}:/Cl,@-3,\,O,!,/F^35,/F^-35,!,/F,!,CF3 -+------------------------------------------------------------------------------ ++ %****************************************************************************** Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:- + <30,Ph,{1,3}:/_,2:N,{4,6}:/Cl,5:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:1 ++ +%------------------------------------------------------------------------------ +Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:- + ?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:- + <30,Ph,3=?6,8=dl,7:N,9:NH,6:/S!3,8:/NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1 ++ +%------------------------------------------------------------------------------ +Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:- + <30,Ph,{3,(2,7)}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_, @1,\,|,?6,{1,4}:N,4:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- + <30,Ph,{3,(2,7)}=?6,9=dl,7:N,11:O, 6:/F,9:/COOH,10://O,13:/_,@1,\,|,?6,{1,4}:N,4:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:- + <30,Ph,-4=?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;EXA:- + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,@2,-200`1.1,&5,{1,4}:N,4:*/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- + <30,Ph,-4=?6,9=dl,7:N,{2,5,6}:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,1:N,{3,5}:*/_,4:NH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:- + <30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,@7,\,Ph,-3:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:- + <30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/_, ||,@7,\,Ph,-3:/F -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- + <30,Ph,6:/Cl,@3,\,Ph,{-2,-4}:N,-1:/!,{-3,-5}:/NH2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:- + <30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3,@8,\,NH,!,COOH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:- + <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:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,!,Ph -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Ethopabate;MW:237.255;EXA:- + <30,Ph,1:/NHCO!,3:/O!2,4:/COO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/O! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,3=Ph,{2,5}:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- + <30,Ph,3=?6,9=dl,{5,10}:N,6:/_,7://O,8:/COOH,10:/! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Flubendazole;MW:313.288;EXA:- + <30,Ph,-4=?5,9=dl,7:NH,9:N,@1,\,O,!,Ph,@8,\,NH,!,COO! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Flumequine;MW:261.225;EXA:- + <30,Ph,{3,(2,7)}=?6,9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ 34;Cat:antibacterial;EN:Sulfanitran;MW:335.334;EXA:- + <30,Ph,@1,\,NH,!,//O,!,@4,\,SOO,!,NH,!,|,Ph,4:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Xylazine;MW:220.334;EXA:- + <30,?6,3=dl,2:S,4:N,@3,\,NH,!,|,Ph,{2,6}:/_ -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Famphur;MW:325.3;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,Ph,@-3,\,SOO,!,N!,! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:- + <6,?5,5:N,5:*/_,2:*/!2, @3,\*,//O,!,NH,!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,@8,-30,/_,60,OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- + <18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2 -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Chlorsulron;MW:357.77;EXA:- + <30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Florfenicol;MW:358.21;EXA:- + <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!F,!,NH,!,//O,!,/Cl,!,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Thiamphenicol;MW:355;EXA:- + <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:- + <30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:- + <30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl -+------------------------------------------------------------------------------ ++ %****************************************************************************** Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2 + @@ -2259,7 +2805,8 @@ Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2 ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,//O,!1,OH, 3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O, 32:*/H^60,10:/_,{12,31,37'}:*/_,27://_,28:/OH,{3,29}:/*OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 + <-30,#1,!12,{1,3,12}=zf,7=wf,60,60,Ph,@-3,\,O,!,Ph,@-4,\,O,!,Ph,@-3,\,&1, @@ -2269,7 +2816,8 @@ Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, @23,\,O,!~zf,|,?6`.7,2:O,3^10:*/!OH,{4',5}:*/OH, @-1,\*,O,!~wb,|,?6`.7,6:O,{3'^35,5}:*/_,3^-35:/NH2,4:/*OH, -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Maitotoxin;MW:3425.86;EXA:2 + <55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, @@ -2287,4 +2835,5 @@ Cat:biological;EN:Maitotoxin;MW:3425.86;EXA:2 @6,\,O,30,SO3Na, @$36,-45~zf,O,30,SO3Na, @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp index a176a9ae80d..7eef412e3e2 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp @@ -1,9 +1,9 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF file for mcf_manual.tex by Akira.Yamaji 2022.07.18 +% MCF file for mcf_manual.tex by Akira.Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph; %% it must be version 4.86 +input mcf2graph; %% it must be version 4.87 % ** use library file 'mcf_library.mcf' -message "mcf_man_soc 2022.07.18"; message ""; +message "mcf_man_soc 2022.08.22"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf index 80f343d3995..bc2657e39f5 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index eb640aac46b..f6e773eb334 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2022.07.18 +% Molecular Coding Format manual by Akira Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%\usepackage{graphicx} @@ -1503,7 +1503,7 @@ tag2:="C"; > char No tag3:="mw"; % calculated molecular weight > tag4:="fm"; % calculated molecular formula > outputformat:="png"; hppp:=vppp:=0.1; > PNG output -outputtemplate:="%j-%3c.png"; > +outputtemplate:="c%3c-%{EN_}.png"; > %------------------------------------------------------------------------- beginfigm("EN:Ampicillin","MW:349.405") > information MC(<45,?4,-3=?5,2:N,7:S, > immediately compile @@ -1534,13 +1534,13 @@ beginfigm("t:EN","v:Cytosine") > select EN="Cytosine" endfigm > %------------------------------------------------------------------------------ beginfigm("t:n","v+:4") > v+:4 = select No.4 - if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open + if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open endfigm > %------------------------------------------------------------------------------ forever: %%%%%%%%%% beginfigm("f:mcf_library","v+:*") > select all beginfigm("f:mcf_library","t:EXA","v+:1") > 'v+:1'= select EXA=1 - if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open + if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open endfigm > exitif f_EOF=1; > exit if file end endfor @@ -1553,58 +1553,61 @@ bye \subsection{Molecular library file} \begin{verbatim} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file mcf_library.mcf by Akira Yamaji 2022.03.13 +% molecular library file mcf_library.mcf by Akira Yamaji 2022.08.21 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out -% first character of line "+" begin MCF -% first string of line "+-" end MCF -% Cat = Category +% first character of line "+" start,stop MCF +% Cat = Category,EN = Name,MW = Molecular weight %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Cat:biological;EN:Adenine;MW:135.13 +%============================================================================== +% molecular data for mcf_example.tex EXA:1[155] EXA:2[7] +%============================================================================== +Cat:biological;EN:Adenine;MW:135.13;EXA: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 ++ +%------------------------------------------------------------------------------ +Cat:biological;EN:Guanine;MW:151.13;EXA: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 ++ +%------------------------------------------------------------------------------ +Cat:biological;EN:Cytosine;MW:111.10;EXA:1 + <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 -+------------------------------------------------------------------------------ -Cat:biological;EN:Thymine;MW:126.11 ++ +%------------------------------------------------------------------------------ +Cat:biological;EN:Thymine;MW:126.11;EXA:1 + <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ -+------------------------------------------------------------------------------ -Cat:biological;EN:Uracil;MW:112.09 ++ +%------------------------------------------------------------------------------ +Cat:biological;EN:Uracil;MW:112.09;EXA:1 + <30,?6,6=dl,{3,5}://O,{2,4}:NH -+------------------------------------------------------------------------------ -Cat:biological;EN:Geraniol;MW:154.25 + -<30,!8,OH,{2,6}=dr,{2,6}:/_ -+------------------------------------------------------------------------------ -Cat:biological;EN:Limonene;MW:136.24 +%== Amino acid ================================================================ +Cat:biological;EN:Glycine;MW:75.07;EXA:- ++ +<30,NH2,!2,COOH ++ +%------------------------------------------------------------------------------ +Cat:biological;EN:Glycine;MW:75.07;EXA:- ++ +<30,NH2,!2,COOH + -<30,?6,2=dl,2:/_,@5,*\,/_,!! -+------------------------------------------------------------------------------ -Cat:biological;EN:l-Menthol;MW:156.27 +%------------------------------------------------------------------------------ +Cat:biological;EN:L-Alanine;MW:89.10;EXA:- + -<30,?6,2:/*?!,5:*/_,3:*/OH -+------------------------------------------------------------------------------ -Cat:biological;EN:Vanillin;MW:152.15 +<30,NH2,!~wb,?!,COOH + -<30,Ph,2:/OH,3:/O!,5:/CHO -+------------------------------------------------------------------------------ -Cat:biological;EN:Allicin;MW:162.28 +%------------------------------------------------------------------------------ +Cat:biological;EN:L-Valine;MW:117.15;EXA:- + -<-30,!!,!2,SO,!,S,!2,!! -+------------------------------------------------------------------------------ -Cat:biological;EN:Stearic acid;MW:284.48 +<30,NH2,!~wb,/?!,!,COOH + -<30,!17,COOH -+------------------------------------------------------------------------------ +%------------------------------------------------------------------------------ \end{verbatim} %------------------------------------------------------------------------------ \noindent% @@ -1646,25 +1649,30 @@ mc_query("Cat=biological","MW>=285","MW<=290","a:EN"); Cat:biological;EN:Atoropin;MW:289.375;EXA:1 + <30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Luteolin;MW:286.24;EXA:- + <30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ Cat:biological;EN:Lycorine;MW:287.315;EXA: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:Morphine;MW:285.343;EXA:1 + <30,Ph,{2,-4}=?6,(1,12)=?5[2],-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:Piperine;MW:285.343;EXA:1 + <30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N -+------------------------------------------------------------------------------ ++ +%------------------------------------------------------------------------------ \end{verbatim} %------------------------------------------------------------------------------ \noindent% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf index 148a8caa0ae..f1afb95ebaa 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex index 5b6810cf35b..81801ae47a1 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.07.18 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.08.22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mp must be version 4.86 +% ** mcf2graph.mp must be version 4.87 % ** use mcf_library.mcf \documentclass{article} %------------------------------------------------------------------------------ -- cgit v1.2.3