From c3546bd2d946b41075498bb11ca8a7201616a594 Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Sun, 13 Mar 2022 20:46:46 +0000 Subject: mcf2graph (13mar22) (branch) git-svn-id: svn://tug.org/texlive/branches/branch2021.final@62679 c570f23f-e606-0410-a88d-b1316a301751 --- Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 12 +- Master/texmf-dist/doc/metapost/mcf2graph/README | 18 +- .../texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp | 218 +- .../doc/metapost/mcf2graph/mcf_data_base.mcf | 2232 -------------------- .../doc/metapost/mcf2graph/mcf_exa_code.pdf | Bin 0 -> 78732 bytes .../doc/metapost/mcf2graph/mcf_exa_code.tex | 118 ++ .../doc/metapost/mcf2graph/mcf_exa_soc.mp | 11 +- .../doc/metapost/mcf2graph/mcf_example.pdf | Bin 431779 -> 431496 bytes .../doc/metapost/mcf2graph/mcf_example.tex | 82 +- .../doc/metapost/mcf2graph/mcf_library.mcf | 2232 ++++++++++++++++++++ .../doc/metapost/mcf2graph/mcf_man_soc.mp | 8 +- .../doc/metapost/mcf2graph/mcf_manual.pdf | Bin 289267 -> 289186 bytes .../doc/metapost/mcf2graph/mcf_manual.tex | 24 +- .../doc/metapost/mcf2graph/mcf_mplib_exa.pdf | Bin 195943 -> 195576 bytes .../doc/metapost/mcf2graph/mcf_mplib_exa.tex | 20 +- 15 files changed, 2567 insertions(+), 2408 deletions(-) delete mode 100644 Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf create mode 100644 Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf create mode 100644 Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex create mode 100644 Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index a6625b3c3e8..ac547444939 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,16 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2022-02-27 + Changelog of mcf2graph software package by Akira Yamaji 2022-03-13 ******************************************************************************* +[ver. 4.82 / 2022-03-13] + -add new example file + mcf_exa_code.tex (example include code) + mcf_exa_code.pdf + -change file name + mf_data_base.mcf => mcf_library.mcf + -update mcf2graph.mp + -update mcf_library.mcf + -update MCF example + [ver. 4.81 / 2022-02-27] -update mcf2graph.mp -update MCF manual diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index b3fe39068e1..bac51eca958 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 : 4.81 2022-02-27 + version : 4.82 2022-03-13 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -18,17 +18,19 @@ ( 1) README This file ( 2) CHANGELOG Changelog file of mcf2graph ( 3) mcf2graph.mp Main macro of Metapost - ( 4) mcf_data_base.mcf Molecular data base file - ( 5) mcf_exa_soc.mp MCF souce file example + ( 4) mcf_library.mcf Molecular data library + ( 5) mcf_exa_soc.mp Molecular difinition file example ( 6) mcf_manual.tex MCF syntax manual(LaTeX file) make files 'mcf_man_soc-***.mps' before typeset >mpost mcf_man_soc.mf ( 7) mcf_man_soc.mp Molecular definition file for mcf_manual.tex ( 8) mcf_manual.pdf PDF of (6) (typeset with pdftex(LaTeX),makeindex) ( 9) mcf_example.tex MCF example - (10) mcf_example.pdf PDF of (9) typeset with LuaTeX(LuaLaTeX) - (11) mcf_mplib_exa.tex luamplib(LuaLaTeX) example - (12) mcf_mplib_exa.pdf PDF of (11) typeset with LuaTeX(LuaLaTeX) + (10) mcf_example.pdf PDF of (9) typeset with LuaLaTeX + (11) mcf_exa_code.tex MCF example include code + (12) mcf_exa_code.pdf PDF of (11) typeset with LuaLaTeX + (13) mcf_mplib_exa.tex luamplib(LuaLaTeX) example + (14) mcf_mplib_exa.pdf PDF of (13) typeset with LuaLaTeX 3. How to use mcf2graph with MetaPost Minimum requirement to use mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp @@ -40,13 +42,13 @@ ( 6) >mpost -s ahlength=1 FILENAME => output information-aux file(for tex) ( 7) >mpost -s ahlength=2 FILENAME => output information-aux file (for spread sheet) - ( 8) >mpost -s ahlength=3 FILENAME => output data-base-aux file + ( 8) >mpost -s ahlength=3 FILENAME => output library-aux file ( 9) >mpost -s ahlength=5 FILENAME => output mol file(V2000) (10) >mpost -s ahlength=6 FILENAME => output mol file(V3000) (11) >mpost -s ahlength=7 FILENAME => output report file 4. License - mcf2graph ver 4.81 Copyright (c) 2013-2022 Akira Yamaji + mcf2graph ver 4.82 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 a34c4a9054f..6bf22925102 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 4.81 Copyright (c) 2013-2022 Akira Yamaji +% mcf2graph ver 4.82 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, @@ -28,17 +28,17 @@ % Set outputformat to "eps" (.eps) : mpost -s ahangle=3 FILENAME % Set output information aux file (for TeX) : mpost -s ahlength=1 FILENAME % Set output information aux file (for spread sheet) : mpost -s ahlength=2 FILENAME -% Set output aux data-base file : mpost -s ahlength=3 FILENAME +% Set output aux library file : mpost -s ahlength=3 FILENAME % Set output MOL file (V2000) : mpost -s ahlength=5 FILENAME % Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME % Set output report : mpost -s ahlength=7 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 4.81 2022.02.27"; +message "* This is mcf2graph ver 4.82 2022.03.13"; tracingstats:=1; prologues:=3; warningcheck:=0; %------------------------------------------------------------------------------------------------- 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[]; -string save_str[],tbl_atom_str[],str_tbl[],tag[],aux_delimiter,default_data_file, +string save_str[],tbl_atom_str[],str_tbl[],tag[],aux_delimiter,default_library, default_temp_file,mpfont,atomfont,tempc,temps,blanks; pair save_pair[],msize,mposition,fsize,fmargin,dum,save_mposition; %------------------------------------------------------------------------------------------------- @@ -79,7 +79,7 @@ vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; def printf expr s= write s to file_output enddef; def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; %================================================================================================= -default_data_file:="mcf_data_base.mcf"; default_temp_file:="temp.mcf"; +default_library:="mcf_library.mcf"; default_temp_file:="temp.mcf"; mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont; %--default ahangle=45--------------------------------------------------------------------- if ahangle=0: outputformat:="eps"; % eps format(.mps) @@ -92,7 +92,7 @@ fi %--default ahlength=4--------------------------------------------------------------------- if ahlength=1: sw_output:=Info; % output aux file ef ahlength=2: sw_output:=Info+Table; % output aux file(Table mode) -ef ahlength=3: sw_output:=Info+Mcode; % output aux data-base +ef ahlength=3: sw_output:=Info+Mcode; % output aux library ef ahlength=4: sw_output:=Fig; % *default ef ahlength=5: sw_output:=MOL2k; % output MOL(V2000) ef ahlength=6: sw_output:=MOL3k; % output MOL(V3000) @@ -112,8 +112,8 @@ if sw_output>=Info: if (ahlength=1)or(ahlength=2): message "* output information file"; message "* file name="&jobname&"-info.aux"; message "* info delimiter="&aux_delimiter; - ef ahlength=3: message "* output data-base file"; - message "* data-base file name="&jobname&"-data.aux"; + ef ahlength=3: message "* output library file"; + message "* library file name="&jobname&"-lib.aux"; ef ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi @@ -134,7 +134,7 @@ max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5; fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5); %=== bboxmargin:=0; % 2bp => 0 ==================================================================== ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5; -lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; +lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100; %================================================================================================== parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900) parts_emi_start:=1900; % 1901 => 2000 for embedded internal parts (max 100) @@ -190,10 +190,10 @@ def beginfigm(text s)= 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, file_input,file_output,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,at_semic; + 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,at_semic,at_comma; numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[], - bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[],at_semic[]; + bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[],at_semic[],at_comma[]; pair posA[],posM[][]; string info_s[],mc[],tag_a[],var_a[],mc,filter_s,file_input,file_output,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, @@ -205,7 +205,7 @@ def beginfigm(text s)= %------------------------------------------------------------------------------------------------ inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_Cat:=inf_EXA:=inf_EXB:="-"; mc:=temps:=cal_MW:=cal_MI:=cal_FM:=filter_s:=""; - file_input:=default_data_file; + file_input:=default_library; %------------------------------------------------------------------------------------------------ parts_num:=parts_usr_start; parts_int:=parts_int_start; %------------------------------------------------------------------------------------------------ @@ -221,9 +221,9 @@ def beginfigm(text s)= ef at_colon>=1: info_cnt:=info_cnt+1; info_s[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 - ef sT="t": temps:=sV; - ef sT="v": pickup_data_unit(temps,sV,1); + if sT="f": if scan_char(".",sV,0,1)=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 @@ -298,14 +298,14 @@ def pickup_data_unit(expr t,v,f)= f_end:=unit_cnt:=semic_cnt:=f_match:=inf_num:=0; if t="n": var_n:=scantokens(v); fi forever: - sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif sS=EOF; + 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)<>"-"): 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: sS:=readfrom file_input; - if sS=EOF: f_EOF:=1; fi exitif sS=EOF; exitif subc(1,sS)="+"; + if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif subc(1,sS)="+"; if subc(1,sS)<>"%": fw_n:=scan_char(" ",sS,1,1); mc_row:=mc_row+1; mc_indent[mc_row]:=fw_n-1; mc[mc_row]:=substring(fw_n-1,length(sS)) of sS; mc:=mc&mc[mc_row]; fi @@ -316,8 +316,8 @@ 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 sS=EOF; exitif (substring(0,2) of sS)="+-"; + sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; + exitif (substring(0,2) of sS)="+-"; endfor fi else: @@ -1146,83 +1146,84 @@ def circ_Oh = (hP,qH)..Z_x..(fW,qH)..Z_y..cycle enddef; def circ_Oa = (hP,0.35aH)..Z_x..(fW,0.35aH)..(hW,.7aH)..cycle enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_char(expr s,p)= -aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom); -aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom); -cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom)); -fP:=bond_pen_wd*ratio_char_bond; -hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4; -%------------------------------------------------------------------------------------------------- -pickup pencircle scaled fP; -if s=cC: cdw sbp(.05,.95)circ_O; -ef s=cH: dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t; -ef s=cO: dw circ_O; -ef s=cN: dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0); -ef s=cS: cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); -ef s=cF: dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r; -ef s=cP: dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); -ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH); -ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z; -ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a; -ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.98)circ_Oh shifted (0,hH-hP); dwh (.3aW,hH)--Z_y; -ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP); -ef s="A": dwvs(1.14)Z_b--Z_f--Z_e; dw .33[Z_b,Z_f]--.33[Z_e,Z_f]; -ef s="B": dw Z_r--Z_s{right}..(.9fH,.75aH)..{left}Z_y--Z_m--Z_y{right}..(.9fH,qH)..{left}Z_x--Z_c; - dwv Z_b--Z_w; -ef s="D": dw Z_r--Z_s..Z_o..Z_x--Z_c; dwv Z_b--Z_w; -ef s="E": pickup pensquare scaled fP; dw Z_z--Z_c--Z_r--Z_n; dw Z_m--Z_o; -ef s="G": cdw sbp(.06,.97)circ_O; dwh bot Z_y-- bot Z_v; -ef s="J": cdw Z_m..(hP,.4aH){down}..{right}Z_x{right}..{up}(fW,.4aH)..Z_t; -ef s="K": cdw Z_b--Z_w; cdw .35[.45[Z_b,Z_w],Z_u]--Z_e; cdw .35[Z_b,Z_w]--Z_u; -ef s="L": dwh Z_d--Z_a; dwv Z_b--Z_w; -ef s="M": dwv Z_b--Z_w; dwvs(1.14)Z_w--Z_x--Z_t; dwv Z_t--Z_e; -ef s="Q": dw circ_O; dw (.6aW,.4aH)--Z_e; -ef s="R": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); - cdw Z_e{up}..{left}(hW,.44aH); -ef s="T": dwh Z_q--Z_u; dwv .5[Z_q,Z_u]--Z_g; -ef s="U": cdw Z_w..Z_m{down}..{right}Z_x{right}..{up}Z_o..Z_t; -ef s="V": dwvs(1.2)Z_w--Z_g--Z_t; -ef s="W": dwvs(1.08)Z_w--(aW/4,0)--Z_f--Z_l--Z_t; -ef s="X": dwvs(1.4)Z_w..Z_e; dwvs(1.4) Z_b..Z_t; -ef s="Y": dwvs(1.2)Z_w--Z_y--Z_t; dwv Z_y--Z_g; -ef s="Z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d; -ef s="a": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_e--Z_t; -ef s="b": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_b--(hP,1.3aH) -ef s="c": cdw sbp(.06,.94)Z_o..Z_s..Z_m..Z_x..cycle; -ef s="d": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_e--(fW,1.3aH); -ef s="e": cdw sbp(0,.92)Z_o..Z_s..Z_m..Z_x..cycle; dw Z_o--Z_m; -ef s="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z_h--Z_v; -ef s="g": dw circ_Oa; dw sbp(0,.5)circ_Oh shifted (0,-.5fH); cdw (fW,.7aH)--(fW,-qH); -ef s="h": cdw Z_b..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z_e; dwv (hP,.3aH)--Z_w; -ef s="i": dwv Z_g--(hW,.7aH); ppcs 1.4fP; dw Z_s; -ef s="j": cdw (fW,.7aH)--Z_z..(aW/4,-.66fP)..Z_c; ppcs 1.4fP; dw Z_n; -ef s="k": dwv Z_b--(hP,1.3fH); cdw .5[Z_b,Z_w]--Z_e; cdw .5[Z_b,Z_w]--Z_u; -ef s="m": cdw Z_b..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z_g; - cdw (hW,.6aH){up}..(.7aW,fH)..{down}(fW,.6aH)..Z_e; dwv (hP,.3aH)--Z_w; -ef s="n": cdw Z_b{up}..(hW,.8fH)..{down}Z_o..Z_e; dwv Z_b--(hP,.8aH); -ef s="o": dw Z_x..Z_o..Z_s..Z_m..cycle; -ef s="p": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_w--(hP,-.3aH); -ef s="q": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_t--(fW,-.3aH); -ef s="r": cdw (sbp(.33,.72)Z_x..Z_o..Z_s..Z_m..cycle) shifted(0,-hP); dwv Z_b--Z_w; -ef s="s": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); -ef s="t": dwv Z_g--Z_f; dwh (0,.66aH)--(aW,.66aH); -ef s="u": cdw Z_w..(hP,.55aH){down}..Z_x..(fW,.55aH){up}..Z_t; dwv Z_t--Z_e; -ef s="v": dwv Z_w--Z_g--Z_t; -ef s="w": dwv Z_w--(aW/4,0)--Z_f--Z_l--Z_t; -ef s="x": dwvs(1.4)Z_w--Z_e; dwvs(1.4) Z_t--Z_b; -ef s="y": dwvs(1.4)(Z_w--Z_y) shifted (0,-.3aH); dwvs(1.4)(Z_t--Z_b) shifted (0,-.3aH); -ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d; -ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle; -ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP); -ef s="5": dwh Z_q--Z_u; dwv Z_r--(hP,.55fH); - cdw (qP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH); -ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f; -ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0); -ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle; -ef s="9": dw (Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z_g; -ef s="-": dwh Z_m--Z_o; -ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o; -else: -fi + aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom); + aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom); + cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom)); + fP:=bond_pen_wd*ratio_char_bond; + hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4; + %----------------------------------------------------------------------------------------------- + pickup pencircle scaled fP; + if s=cC: cdw sbp(.05,.95)circ_O; + ef s=cH: dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t; + ef s=cO: dw circ_O; + ef s=cN: dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0); + ef s=cS: cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); + ef s=cF: dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r; + ef s=cP: dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); + ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH); + ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z; + ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a; + ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.98)circ_Oh shifted (0,hH-hP); dwh (.3aW,hH)--Z_y; + ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP); + ef s="-": dwh Z_m--Z_o; + ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o; + ef s="A": dwvs(1.14)Z_b--Z_f--Z_e; dw .33[Z_b,Z_f]--.33[Z_e,Z_f]; + ef s="B": dw Z_r--Z_s{right}..(.9fH,.75aH)..{left}Z_y--Z_m--Z_y{right}.. + (.9fH,qH)..{left}Z_x--Z_c; + dwv Z_b--Z_w; + ef s="D": dw Z_r--Z_s..Z_o..Z_x--Z_c; dwv Z_b--Z_w; + ef s="E": pickup pensquare scaled fP; dw Z_z--Z_c--Z_r--Z_n; dw Z_m--Z_o; + ef s="G": cdw sbp(.06,.97)circ_O; dwh bot Z_y-- bot Z_v; + ef s="J": cdw Z_m..(hP,.4aH){down}..{right}Z_x{right}..{up}(fW,.4aH)..Z_t; + ef s="K": cdw Z_b--Z_w; cdw .35[.45[Z_b,Z_w],Z_u]--Z_e; cdw .35[Z_b,Z_w]--Z_u; + ef s="L": dwh Z_d--Z_a; dwv Z_b--Z_w; + ef s="M": dwv Z_b--Z_w; dwvs(1.14)Z_w--Z_x--Z_t; dwv Z_t--Z_e; + ef s="Q": dw circ_O; dw (.6aW,.4aH)--Z_e; + ef s="R": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH); + cdw Z_e{up}..{left}(hW,.44aH); + ef s="T": dwh Z_q--Z_u; dwv .5[Z_q,Z_u]--Z_g; + ef s="U": cdw Z_w..Z_m{down}..{right}Z_x{right}..{up}Z_o..Z_t; + ef s="V": dwvs(1.2)Z_w--Z_g--Z_t; + ef s="W": dwvs(1.08)Z_w--(aW/4,0)--Z_f--Z_l--Z_t; + ef s="X": dwvs(1.4)Z_w..Z_e; dwvs(1.4) Z_b..Z_t; + ef s="Y": dwvs(1.2)Z_w--Z_y--Z_t; dwv Z_y--Z_g; + ef s="Z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d; + ef s="a": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_e--Z_t; + ef s="b": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_b--(hP,1.3aH) + ef s="c": cdw sbp(.06,.94)Z_o..Z_s..Z_m..Z_x..cycle; + ef s="d": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_e--(fW,1.3aH); + ef s="e": cdw sbp(0,.92)Z_o..Z_s..Z_m..Z_x..cycle; dw Z_o--Z_m; + ef s="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z_h--Z_v; + ef s="g": dw circ_Oa; dw sbp(0,.5)circ_Oh shifted (0,-.5fH); cdw (fW,.7aH)--(fW,-qH); + ef s="h": cdw Z_b..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z_e; dwv (hP,.3aH)--Z_w; + ef s="i": dwv Z_g--(hW,.7aH); ppcs 1.4fP; dw Z_s; + ef s="j": cdw (fW,.7aH)--Z_z..(aW/4,-.66fP)..Z_c; ppcs 1.4fP; dw Z_n; + ef s="k": dwv Z_b--(hP,1.3fH); cdw .5[Z_b,Z_w]--Z_e; cdw .5[Z_b,Z_w]--Z_u; + ef s="m": cdw Z_b..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z_g; + cdw (hW,.6aH){up}..(.7aW,fH)..{down}(fW,.6aH)..Z_e; dwv (hP,.3aH)--Z_w; + ef s="n": cdw Z_b{up}..(hW,.8fH)..{down}Z_o..Z_e; dwv Z_b--(hP,.8aH); + ef s="o": dw Z_x..Z_o..Z_s..Z_m..cycle; + ef s="p": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_w--(hP,-.3aH); + ef s="q": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_t--(fW,-.3aH); + ef s="r": cdw (sbp(.33,.72)Z_x..Z_o..Z_s..Z_m..cycle) shifted(0,-hP); dwv Z_b--Z_w; + ef s="s": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH); + ef s="t": dwv Z_g--Z_f; dwh (0,.66aH)--(aW,.66aH); + ef s="u": cdw Z_w..(hP,.55aH){down}..Z_x..(fW,.55aH){up}..Z_t; dwv Z_t--Z_e; + ef s="v": dwv Z_w--Z_g--Z_t; + ef s="w": dwv Z_w--(aW/4,0)--Z_f--Z_l--Z_t; + ef s="x": dwvs(1.4)Z_w--Z_e; dwvs(1.4) Z_t--Z_b; + ef s="y": dwvs(1.4)(Z_w--Z_y) shifted (0,-.3aH); dwvs(1.4)(Z_t--Z_b) shifted (0,-.3aH); + ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d; + ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle; + ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP); + ef s="5": dwh Z_q--Z_u; dwv Z_r--(hP,.55fH); + cdw (qP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH); + ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f; + ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0); + ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle; + ef s="9": dw (Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z_g; + else: + fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def warning_bond(expr a)= @@ -1300,7 +1301,7 @@ enddef; %================================================================================================= def proc_info_out(expr f)= message "["&decimal(fig_num)&"]:"&inf_EN; - if (f=1)or(f=2): file_output:=jobname&"-info.aux"; ef f=3: file_output:=jobname&"-data.aux"; fi + if (f=1)or(f=2): file_output:=jobname&"-info.aux"; ef f=3: file_output:=jobname&"-lib.aux"; fi if (fig_num=1)and(f=2): printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; fi %-------------------------------------------------------------------------------------- @@ -1426,7 +1427,19 @@ enddef; def proc_mc_out(expr f)= message "["&decimal(fig_num)&"]:"&inf_EN; file_output:="temp-mc.aux"; - for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor + if mc_length<100: + nN:=split_comma(mc); nL:=length(mc); nA:=0; + forever: + for i=nN downto 1: + if at_comma[i]<=nA+mc_length: + printf substring(nA,at_comma[i]) of mc; nA:=at_comma[i]; exitif true; + fi + endfor + if nL-nA<=mc_length: printf substring(nA,nL) of mc; exitif true; fi + endfor + else: + for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor + fi printf EOF; enddef; %================================================================================================= @@ -1634,7 +1647,7 @@ def query(text s)= string line_s[][],sort_s[],sort_all[],key_s[],filter_tag[],filter_var[],info_s[]; numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[],at_semic[]; unit_row:=f_mcf:=mc_row:=info_cnt:=key_cnt:=filter_cnt:=0; unit_cnt:=1; - file_input:=default_data_file; file_output:=default_temp_file; + file_input:=default_library; file_output:=default_temp_file; %----------------------------------------------------------------------------------------------- for list=s: at_colon:=scan_char(":",list,0,1); at_equal:=scan_char("=",list,0,1); @@ -1747,4 +1760,9 @@ vardef split_semic(expr s)= nN:=at_semic[0]:=0; for i=1 upto length(s): if subc(i,s)=";": nN:=nN+1; at_semic[nN]:=i; fi endfor nN enddef; +%------------------------------------------------------------------------------------------------- +vardef split_comma(expr s)= + nN:=at_comma[0]:=0; + for i=1 upto length(s): if subc(i,s)=",": nN:=nN+1; at_comma[nN]:=i; fi endfor nN +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf deleted file mode 100644 index 6635993fc16..00000000000 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf +++ /dev/null @@ -1,2232 +0,0 @@ -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_data_base.mcf by Akira Yamaji 2022.02.27 -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% tag1:var1;tag2:var2;tag3:var3 ..... -% first character of line "%" comment out -% first character of line "+" begin MCF -% first string of line "+-" end MCF -% first string of line "%-" end header -% Cat = Category -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%============================================================================== -% molecular data for mcf_example.tex EXA=1(155) -%-============================================================================= -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: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:Thiamine;MW:300.81;EXA:1 -+ -<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, - @-3,\,!2,OH,8:p_^72,@8,@(3.5,1.5),Cl,n_^15 -+------------------------------------------------------------------------------ -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: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: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: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 -+ -<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph, -+------------------------------------------------------------------------------ -Cat:biological;EN:Flavanone;MW:224.25;EXA:1 -+ -<30,Ph,3=?6,10:O,7://O,8:/OH,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:- -+ -<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:- -+ -<-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: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 -+ -<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: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: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 -+ -<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:Neospiramycin;MW:698.9;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?!,-4:*/_,{-1,-3}:/*OH,##, - @8,\*,!,!!,O -+------------------------------------------------------------------------------ -Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 -+ -<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60, - @5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7, - {-1,-3,-7}=dl,(-11,-10)=?6,@-2,?6,-6=wf,-1=zb,-5=dl, - {-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:1 -+ -<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, - 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl, - {-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, - 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,(12,13)=?6, - {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,##, - {12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_, - @-1,*\,-60,O,0~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,{-1,-2}:/*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,-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,##, - {12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_, - @-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: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, - #1,@-2,\,NH,60,-60,60~dl,60,60~dl,-60, - 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:1 -+ -<30,?6,{1,2',3,4,5',6}:*/Cl -+------------------------------------------------------------------------------ -Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1 -+ -<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:1 -+ -<-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:1 -+ -<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:1 -+ -<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:- -+ -<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:- -+ 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-<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:Spinosad;MW:731.968;EXA:- -+ -<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, - 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,{-1^35,-2'^-60}:*/H,-2=?5, - 2:O,{3^15,7^-28}://O, 1:/!, - @-2,\*,O,66,?6,-1:O,-2:/_,{-3,-4,-5}:/O!,8:*/_,5^-65:*/H, - @9,\*,O,!,|,?6,2:O,3:/_,-3:/N?! -+------------------------------------------------------------------------------ -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:1 -+ -<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 -+ -?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:1 -+ -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1 -+ -<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:1 -+ -<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1 -+ -<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 -+ -<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:1 -+ -<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:1 -+ -<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:1 -+ -<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:1 -+ -<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:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 -+ -<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, - Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, - @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, - Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, - {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180,7'^-60,10'^60,14'^60}:*/H, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, - @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?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, - @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,47',57',71',81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_^60`1,{80,88,97,108',115,120,124}:/*_^-60`1, - @$6,\,|,!11,60~dr,-60,60,OH,{2',7,10}:*/OH,{1,3,8'}:*/_,11://_,12:/_, - @6,\,O,30,SOO,30,"O{Na}", - @$36,-45~zf,O,30,SOO,30,"O{Na}", - @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl -+------------------------------------------------------------------------------ -Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2 -+ -<30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, - ?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 -+------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf new file mode 100644 index 00000000000..c4f74a9d589 Binary files /dev/null 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 new file mode 100644 index 00000000000..90096a0f34a --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex @@ -0,0 +1,118 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% Print out mcf data list (LuaLaTeX) by A.Yamaji 2022.03.13 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% ** mcf2graph.mf must be version 4.82 +% ** use mcf_library.mcf +% ** typeset by LuaLaTeX(luamplib) +\documentclass{article} +\usepackage{luamplib}% +\usepackage[T1]{fontenc}% +\mplibcodeinherit{enable}% +\mplibnumbersystem{double}% +\mpliblegacybehavior{disabled}% +%------------------------------------------------------------------------- +\everymplib{% + if unknown Ph1: + input mcf2graph; + outputformat:="eps"; + sw_output:=Fig+Calc; + fsize:=(35mm,34mm); + max_blength:=4mm; + row_h:=3.8mm; + def make_frame= + draw (0,0)--(185mm,0)--(185mm,h)--(0,h)--cycle wpcs thickness_frame; + draw (w,h-row_h)--(185mm,h-row_h) wpcs thickness_frame; + draw (w,h)--(w,0) wpcs thickness_frame; + draw ( 75mm,h)--( 75mm,h-row_h) wpcs thickness_frame; + draw (105mm,h)--(105mm,h-row_h) wpcs thickness_frame; + draw (130mm,h)--(130mm,h-row_h) wpcs thickness_frame; + draw (155mm,h)--(155mm,h-row_h) wpcs thickness_frame; + enddef; + fi +}% +%------------------------------------------------------------------------- +\pagestyle{empty} +\topmargin=-25mm +\oddsidemargin=-12mm +\textwidth=192mm +\textheight=280mm +\parindent=0mm +\makeatletter +%------------------------------------------------------------------------- +\newcount \fig@num% +\newif\ifCONT@% +\edef\one{1}% +\fig@num=0% +%------------------------------------------------------------------------- +\begin{document} +\noindent% +\begin{mplibcode} + beginfigm(":<0,0~nb") + if check(mc)=0: + MC(scantokens(mc)) + ext( + defaultfont:="cmtt9"; + label.lrt("[(No)]",(0,h)); + label.llft("(EXA)",(w,h)); + label.lrt("(Structure)",(8mm,18mm)); + label.lrt("(Name)",(w,h)); + label.lrt("(Category)",(75mm,h)); + label.lrt("(MW)*1",(105mm,h)); + label.lrt("(mw)*2",(130mm,h)); + label.lrt("(fm)*3",(155mm,h)); + label.lrt("(Molecular_Coding_Format)",(46mm,18mm)); + label.lrt("*1_(MW):Molecular_weight(data)",(105mm,26mm)); + label.lrt("*2_(mw):Molecular_weight(calculated)",(105mm,21mm)); + label.lrt("*3_(fm):Molecular_formula(calculated)",(105mm,16mm)); + make_frame; + ) + fi + endfigm + fig_num:=0; +\end{mplibcode}\vspace{-1.2pt}\\ +%------------------------------------------------------------------------ +\CONT@true% +\loop% +\advance\fig@num\@ne\relax% +\begin{mplibcode}% +%%%%%% beginfigm("t:EXA","v+:*") +%%%%%% beginfigm("t:EXA","v+:1") + beginfigm("t:EXA","v+:2") + if check(mc)=0: + MC(scantokens(mc)) + ext( + defaultfont:="cmtt9"; + label.lrt("["&decimal(fig_num)&"]",(0,h)); + label.llft(inf_EXA,(w,h)); + if length(inf_EN)>23: + nA:=defaultscale; defaultscale:=23/length(inf_EN); + label.lrt(inf_EN, (w,h)); + defaultscale:=nA; + else: + label.lrt(inf_EN, (w,h)); + fi + label.lrt(inf_Cat,(75mm,h)); + label.lrt(inf_MW,(105mm,h)); + label.lrt(cal_MW,(130mm,h)); + label.lrt(cal_FM,(155mm,h)); + make_frame; + if mc_row>12: defaultscale:=0.6; row_h:=5.25; + ef mc_row>8: defaultscale:=0.8; row_h:=6.5; + else: row_h:=10; + fi + for i=1 upto mc_row: + label.lrt(mc[i],(w+mc_indent[i]*4.25,h-(i-1)*row_h-11.5)); + endfor + ) + VerbatimTeX("\gdef\EN{"&inf_EN&"}"); + fi + endfigm + VerbatimTeX("\gdef\EOF{"&decimal(f_EOF)&"}"); +\end{mplibcode}\vspace{-1.2pt}\\ +%------------------------------------------------------------------------ +%%%%%%%\ifnum\fig@num=10 \CONT@false \fi% +\ifx\EOF\one \CONT@false \fi% +\message{[\the\fig@num:\EN]}% +\ifCONT@ \repeat% +%------------------------------------------------------------------------------ +\end{document} 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 65f884e4129..9be5d18af16 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp @@ -1,14 +1,15 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format by Akira Yamaji 2022.02.27 +% Molecular Coding Format by Akira Yamaji 2022.03.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph; %%% it must be version 4.81 -message "* mcf_exa_soc 2022.02.27"; +input mcf2graph; %%% it must be version 4.82 +message "* mcf_exa_soc 2022.03.13"; message ""; %------------------------------------------------------------------------------ %%%%sw_frame:=Outside; %%%%sw_numbering:=Bond; %%%%sw_numbering:=Atom; %%%%sw_frame:=Atom; +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"; @@ -28,8 +29,8 @@ max_blength:=4mm; %------------------------------------------------------------------------------ %%%% beginfigm("t:EN","v:Caffeine") % select EN=Caffeine forever: -%%%% beginfigm("f:mcf_data_base","v+:*") % 'mcf_data_base.mcf'(default) -%%%% beginfigm("f:temp","v+:*") % use query output 'temp.mcf' +%%%% beginfigm("f:mcf_library","v+:*") % 'mcf_library.mcf'(default) +%%%% beginfigm("f:temp","v+:*") % use query output 'temp.mcf' %%%% beginfigm("v+:*") % select all beginfigm("t:EXA","v+:1") % 'v+:1': select EXA=1 if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf index f322a774e4f..4a658c43b56 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 b4239bfccd6..8508fc134fd 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -1,25 +1,24 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.02.27 +% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.03.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.81 -% ** use mcf_data_base.mcf +% ** mcf2graph.mf must be version 4.82 +% ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) \documentclass{article} -\usepackage{luamplib}% -\usepackage[T1]{fontenc}% -\mplibcodeinherit{enable}% -\mplibnumbersystem{double}% -\mpliblegacybehavior{disabled}% +\usepackage{luamplib} +\usepackage[T1]{fontenc} +\mplibcodeinherit{enable} +\mplibnumbersystem{double} +\mpliblegacybehavior{disabled} %------------------------------------------------------------------------- -\everymplib{% - if unknown Ph1: input mcf2graph; fi - outputformat:="eps"; - sw_output:=Fig+Calc; - fsize:=(35mm,24mm); - max_blength:=4mm; - defaultfont:="uhvr8r"; - defaultsize:=8; - defaultscale:=1; +\everymplib{ + if unknown Ph1: + input mcf2graph; + outputformat:="eps"; + sw_output:=Fig+Calc; + fsize:=(35mm,24mm); + max_blength:=4mm; + fi }% %------------------------------------------------------------------------- \pagestyle{empty} @@ -28,34 +27,41 @@ \textwidth=192mm \textheight=280mm \parindent=0mm +\newcount\headeroff +\headeroff=0 +\makeatletter %------------------------------------------------------------------------- \begin{document} +\ifnum\z@=\headeroff% \begin{center} {\Huge\sf Molecular Coding Format examples} \vspace{5mm} \\ Author : Akira Yamaji \quad Date : \today \\ Located at : http://www.ctan.org/pkg/mcf2graph \end{center} {\small *typeset with LuaLaTeX \quad - *use molecular data base file 'mcf\_data\_base.mcf' \\ + *use molecular library file 'mcf\_library.mcf' \\ ** FM(fm):molecular formula (calculated) \quad * MW(mw):molecular weight (calculated)} \vspace{3mm} \\ +\fi% %------------------------------------------------------------------------- \noindent% -\makeatletter -\newbox \f@box% -\newcount \f@num% -\newcount \t@num% +\newbox \fig@box% +\newcount \fig@num% +\newcount \col@num% \font\labelM=cmtt8 at 6pt\relax% %------------------------------------------------------------------------- -\f@num=1% -\t@num=0% +\fig@num=0% +\col@num=0% \unitlength=0.01mm% +\edef\zero{0}% \noindent% %------------------------------------------------------------------------- \newif\ifCONT@% \CONT@true% \loop% -\sbox{\f@box}{% +\advance\fig@num\@ne\relax% +\advance\col@num\@ne\relax% +\sbox{\fig@box}{% \begin{mplibcode} beginfigm("t:EXA","v+:1") if check(mc)=0: @@ -64,22 +70,26 @@ VerbatimTeX("\gdef\MW{"&inf_MW&"}"); VerbatimTeX("\gdef\mw{"&cal_MW&"}"); VerbatimTeX("\gdef\fm{"&cal_FM&"}"); - fi + fi endfigm + VerbatimTeX("\gdef\EOF{"&decimal(f_EOF)&"}"); \end{mplibcode} }% %------------------------------------------------------------------------ -\begin{picture}(3750,3350)% - \put(20,3000){\footnotesize\bf \EN}% - \put(20,2750){\labelM mw:\mw { / }fm:\fm}% - \put(20,2530){\labelM MW:\MW { / }[\the\f@num]}% - \put(0,0){\makebox(3750,2530){\usebox{\f@box}}}% -\end{picture}% +\ifx\EOF\zero% + \begin{picture}(3750,3350)% + \put(20,3000){\footnotesize\bf \EN}% + \put(20,2750){\labelM mw:\mw { / }fm:\fm}% + \put(20,2530){\labelM MW:\MW { / }[\the\fig@num]}% + \put(0,0){\makebox(3750,2530){\usebox{\fig@box}}}% + \end{picture}% + \ifnum\col@num=5 \\ \col@num=\z@ \fi% +\else% + \CONT@false% +\fi% %------------------------------------------------------------------------ -\advance\f@num\@ne\relax% -\advance\t@num\@ne\relax% -\ifnum\t@num=5 \\ \t@num=\z@ \fi% -\ifnum\f@num=156 \CONT@false \fi% +%%%%%%%%\ifnum\fig@num=10 \CONT@false \fi% +\message{[\the\fig@num:\EN]}% \ifCONT@ \repeat% %------------------------------------------------------------------------------ \end{document} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf new file mode 100644 index 00000000000..ac330fef919 --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf @@ -0,0 +1,2232 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% molecular library file mcf_library.mcf by Akira Yamaji 2022.03.13 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% tag1:var1;tag2:var2;tag3:var3 ..... +% first character of line "%" comment out +% first character of line "+" begin MCF +% first string of line "+-" end MCF +% first string of line "%-" end header +% Cat = Category +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%============================================================================== +% molecular data for mcf_example.tex EXA=1(155) +%-============================================================================= +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: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:Thiamine;MW:300.81;EXA:1 ++ +<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, + @-3,\,!2,OH,8:p_^72,@8,@(3.5,1.5),Cl,n_^15 ++------------------------------------------------------------------------------ +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: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: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: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 ++ +<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph, ++------------------------------------------------------------------------------ +Cat:biological;EN:Flavanone;MW:224.25;EXA:1 ++ +<30,Ph,3=?6,10:O,7://O,8:/OH,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: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 ++ +<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: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: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 ++ +<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:Neospiramycin;MW:698.9;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?!,-4:*/_,{-1,-3}:/*OH,##, + @8,\*,!,!!,O ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 ++ +<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60, + @5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7, + {-1,-3,-7}=dl,(-11,-10)=?6,@-2,?6,-6=wf,-1=zb,-5=dl, + {-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:1 ++ +<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, + 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl, + {-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, + 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,(12,13)=?6, + {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,##, + {12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_, + @-1,*\,-60,O,0~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,{-1,-2}:/*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,-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,##, + {12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_, + @-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: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, + #1,@-2,\,NH,60,-60,60~dl,60,60~dl,-60, + 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:1 ++ +<30,?6,{1,2',3,4,5',6}:*/Cl ++------------------------------------------------------------------------------ +Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1 ++ +<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:1 ++ +<-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:1 ++ +<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:1 ++ +<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:Spinosad;MW:731.968;EXA:2 ++ +<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, + 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,{-1^35,-2'^-60}:*/H,-2=?5, + 2:O,{3^15,7^-28}://O, 1:/!, + @-2,\*,O,66,?6,-1:O,-2:/_,{-3,-4,-5}:/O!,8:*/_,5^-65:*/H, + @9,\*,O,!,|,?6,2:O,3:/_,-3:/N?! ++------------------------------------------------------------------------------ +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:1 ++ +<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 ++ +?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:1 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1 ++ +<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:1 ++ +<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1 ++ +<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 ++ +<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:1 ++ +<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:1 ++ +<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:1 ++ +<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:1 ++ +<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 ++ +<30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, + ?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,/H^-60,60,*/OH,60, + Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, + @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, + Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, + {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180,7'^-60,10'^60,14'^60}:*/H, + @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, + @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, + @-1,\,O,!,|,?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, + @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, + @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, + {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, + 100,107,113,114,122,123,130,131,140,141,148,149}:O, + {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, + {11,20,35,45,52,55,65,69,86}:/*OH, + {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, + {4,14,22,34,39,43,47',57',71',81,89,98,102,116,121,125,129,133}:*/H^60, + {6,46,50,53,60,67,74}:*/H^-60, + {9,18,85,93,112,139,143,147}:*/_^60`1,{80,88,97,108',115,120,124}:/*_^-60`1, + @$6,\,|,!11,60~dr,-60,60,OH,{2',7,10}:*/OH,{1,3,8'}:*/_,11://_,12:/_, + @6,\,O,30,SOO,30,ONa, + @$36,-45~zf,O,30,SOO,30,ONa, + @$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 f77f6bf94c9..da1e9b80930 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 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.02.27 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2022.03.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph; %% it must be version 4.81 -% ** use data base file 'mcf_data_base.mcf' -message "mcf_man_soc 2022.02.27"; message ""; +input mcf2graph; %% it must be version 4.82 +% ** use library file 'mcf_library.mcf' +message "mcf_man_soc 2022.03.13"; 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 1b00d2848be..cec3c7ffbca 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 0dd00f333a1..01d25e170ce 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 2022.02.27 +% Molecular Coding Format manual by Akira Yamaji 2022.03.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[pdftex]{graphicx} @@ -1384,8 +1384,8 @@ endfigm \subsection{Luciferin} \index{check()}% \begin{verbatim} -(use data base file 'mcf_data_base') -beginfigm("f:mcf_data_base", +(use library file 'mcf_library') +beginfigm("f:mcf_library", "t:EN","v:Luciferin") fsize:=(50mm,15mm); if check(mc)=0: MC(scantokens(mc)) fi @@ -1519,7 +1519,7 @@ beginfigm("EN:Cholesterol","MW:386.65", >information if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 endfigm > %------------------------------------------------------------------------------ -beginfigm("f:mcf_data_base.mcf","t:EN","v:Adenine") > from mcf_data_base.mcf +beginfigm("f:mcf_library.mcf","t:EN","v:Adenine") > from mcf_library.mcf if check(mc)=0: MC(scantokens(mc)) fi > select EN="Adenine" endfigm > %------------------------------------------------------------------------------ @@ -1536,8 +1536,8 @@ beginfigm("t:n","v+:4") > v+:4 = select No.4 endfigm > %------------------------------------------------------------------------------ forever: -%%%%%%%%%% beginfigm("f:mcf_data_base","v+:*") > select all - beginfigm("f:mcf_data_base","t:EXA","v+:1") > 'v+:1'= select EXA=1 +%%%%%%%%%% 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 check(mc)=0: MC(scantokens(mc)) fi fi > keep file open endfigm > exitif f_EOF=1; > exit if file end @@ -1548,10 +1548,10 @@ bye %------------------------------------------------------------------------ \noindent% \newpage -\subsection{Molecular data base file} +\subsection{Molecular library file} \begin{verbatim} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.11.14 +% molecular library file mcf_library.mcf by Akira Yamaji 2022.03.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out @@ -1616,7 +1616,7 @@ Cat:biological;EN:Stearic acid;MW:284.48 %-------------------------------------------------------------- % query() % -% "f:filename" : input file name (default "mcf_data_base.mcf") +% "f:filename" : input file name (default "mcf_library.mcf") % "o:filename" : output file name (default "temp.mcf") % "s:sort-key" : sort by sort-key % @@ -1627,7 +1627,7 @@ Cat:biological;EN:Stearic acid;MW:284.48 % filter 3 : MW<=295 %-------------------------------------------------------------- query("s:EN", -%%%%% "f:mcf_data_base.mcf","o:temp.mcf","s:EN", +%%%%% "f:mcf_library.mcf","o:temp.mcf","s:EN", "Cat=biological","MW>=285","MW<=295"); %-------------------------------------------------------------- forever: @@ -1767,9 +1767,9 @@ sw_output=Mcode %% file name = 'temp-mc.aux' <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH \end{verbatim} -\paragraph{(Output data-base file)} +\paragraph{(Output library file)} \begin{verbatim} -sw_output=Info+Mcode %% file name = 'jobname-data.aux' +sw_output=Info+Mcode %% file name = 'jobname-lib.aux' (result) Cat:biological;EN:Adenine;MW:135.13;EXA:1 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 a4e6396a01c..91de41e545f 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 be3e077f28c..8a37c827609 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.02.27 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.03.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mp must be version 4.81 -% ** use mcf_data_base.mcf +% ** mcf2graph.mp must be version 4.82 +% ** use mcf_library.mcf \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% @@ -39,7 +39,7 @@ \section{MCF example} \noindent% %------------------------------------------------------------------------------------ - use molecular data base file 'mcf\_exa\_data.mcf' \\ + use molecular library file 'mcf\_library.mcf' \\ {{\tt FM(fm) :} molecular formula (calculated) \\ {{\tt MW(mw) :} molecular weight (calculated) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -111,9 +111,9 @@ endfigm \newpage \subsection{Chlorophyll a} \noindent% -( read data-base file ) +( read library file ) \begin{verbatim} -beginfigm("f:mcf_data_base.mcf","t:EN","v:Chlorophyll a","NO:-") +beginfigm("f:mcf_library.mcf","t:EN","v:Chlorophyll a","NO:-") sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%% fsize:=(100mm,30mm); if check(mc)=0: @@ -128,7 +128,7 @@ endfigm \end{verbatim} %------------------------------------------------------------------------------------ \begin{mplibcode} -beginfigm("f:mcf_data_base.mcf","t:EN","v:Chlorophyll a","NO:-") +beginfigm("f:mcf_library.mcf","t:EN","v:Chlorophyll a","NO:-") sw_output:=Fig+Calc+Mcode; fsize:=(100mm,30mm); if check(mc)=0: MC(scantokens(mc)) @@ -142,7 +142,7 @@ endfigm %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \subsection{Dinophysistoxin-1} \noindent% -( read data-base file + pass mcf to beginfigm() ) +( read library file + pass mcf to beginfigm() ) \begin{verbatim} beginfigm("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1", "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%% @@ -176,7 +176,7 @@ endfigm; %---------------------------------------------------------------------------- \subsection{Maitotoxin} \noindent% -( read data-base file ) +( read library file ) %-------------------------------------------------------------------------------- \begin{verbatim} %-------------------------------------------------------------------------------- @@ -198,7 +198,7 @@ endfigm; \begin{mplibcode} beginfigm("t:EN","v:Maitotoxin") sw_output:=Fig+Calc+Mcode; - fsize:=(120mm,60mm); fmargin:=(0,3mm); sw_frame:=Outside; + fsize:=(120mm,60mm); fmargin:=(0,3mm); sw_frame:=Outside; %% mc_length:=40; if check(mc)=0: MC(scantokens(mc)) VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); -- cgit v1.2.3