diff options
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf | 1326 |
1 files changed, 672 insertions, 654 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf index d393f0c7d89..8b3694ffeab 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf @@ -1,6 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file main_lib.mcf by Akira Yamaji 2023.05.28 +% molecular library file main_lib.mcf by Akira Yamaji 2024.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% must use version 5.10 % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out % first character of line ":" start MCF @@ -15,7 +16,7 @@ CAT:-;EN:-;MW:0;EXA:-; = sw_frame:=Atom; : -<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH +<30,?6,3=?5,{1,3,5,9}=db,{2,6,9}:N,5:/NH2,7:NH * defaultscale:=.5; label.bot(decimal(fig_num)&":"&EN,(.5w,0)); @@ -28,27 +29,27 @@ CAT:-;EN:-;MW:0;EXA:-; %============================================================================== 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 +<30,?6,3=?5,{1,3,5,9}=db,{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 +<30,?6,3=?5,{1,3,9}=db,{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 +<30,?6,{4,6}=db,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:/_ +<30,?6,3=db,{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 +<30,?6,6=db,{3,5}://O,{2,4}:NH ; %== Amino acid ================================================================ CAT:biological;EN:Glycine;MW:75.07;EXA:- @@ -68,52 +69,52 @@ CAT:biological;EN:L-Alanine;MW:89.10;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:L-Valine;MW:117.15;EXA:- : -<30,NH2,!~wb,/?!,!,COOH +<30,NH2,!~wb,/?!,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Leucine;MW:131.16;EXA:1 : -<30,NH2,!~wb,/!?!,!,COOH +<30,NH2,!~wb,/!?!,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Isoleucine;MW:131.16;EXA:- : -<30,NH2,!~wb,/'(/*_,!2),!,COOH +<30,NH2,!~wb,/'(/*_,!2),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Serine;MW:105.09;EXA:- : -<30,NH2,!~wb,/!OH,!,COOH +<30,NH2,!~wb,/!OH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Threonine;MW:119.12;EXA:- : -<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH +<30,NH2,!~wb,/'(/_,!~wf,OH),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Cysteine;MW:121.16;EXA:- : -<30,NH2,!~wb,/!SH,!,COOH +<30,NH2,!~wb,/!SH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Methionine;MW:149.21;EXA:- : -<30,NH2,!~wb,/'(!2,S,!),!,COOH +<30,NH2,!~wb,/!2+S!,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Phenylalanine;MW:165.19;EXA:- : -<30,NH2,!~wb,/!Ph,!,COOH +<30,NH2,!~wb,/!Ph,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Tyrosine;MW:181.19;EXA:- : -<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH +<30,NH2,!~wb,/!Ph+(5:/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 +<30,NH2,!~wb,!COOH,@2,\,!,<24,|,?5,2=dr,5=dl,2=Ph,4:NH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Proline;MW:115.13;EXA:- @@ -123,52 +124,52 @@ CAT:biological;EN:L-Proline;MW:115.13;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:L-Glutamine;MW:146.15;EXA:- : -<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2 +<30,NH2,!~wb,!COOH,@2,\`1,!`1,!,?O!,NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Asparagine;MW:132.12;EXA:- : -<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH +<30,NH2,!~wb,/!?O!+NH2,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Aspartic acid;MW:133.10;EXA:- : -<30,NH2,!~wb,/!COOH,!,COOH +<30,NH2,!~wb,/!COOH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Glutamic acid;MW:147.13;EXA:- : -<30,NH2,!~wb,/'(!2,COOH),!,COOH +<30,NH2,!~wb,/!2+COOH,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Lysine;MW:146.19;EXA:- : -<30,NH2,!~wb,/'(!4,NH2),!,COOH +<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 +<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 +<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 +<30,NH2,!~wb,!COOH,@2,\,!Ph,{-3,-4}:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Ornithine;MW:132.16;EXA:- : -<30,NH2,!~wb,/'(!3,NH2),!,COOH +<30,NH2,!~wb,/!3+NH2,!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Citrulline;MW:175.2;EXA:- : -<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH +<30,NH2,!~wb,/'(!3,NH!,?O!,NH2),!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:GABA;MW:103.12;EXA:- @@ -178,27 +179,27 @@ CAT:biological;EN:GABA;MW:103.12;EXA:- %============================================================================== CAT:biological;EN:Citrate;MW:192.12;EXA:- : -<30,COOH,!,!2`1.2,!,COOH,@-4`1,\,COOH,4:/OH +<30,COOH,!2,/COOH^30,/OH^-30,!2,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:cis-Aconitate;MW:174.11;EXA:- : -<30,COOH,!2,!!,!,COOH,@-4`1,\,COOH +<30,COOH,!2,/COOH,!!,60,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Isocitrate;MW:192.12;EXA:- : -<30,COOH,!4,COOH,@-3,\`1,COOH,4:/OH +<30,COOH,!4,COOH,3:!COOH,4:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Oxalosuccinate;MW:190.11;EXA:- : -<30,COOH,!,!2`1.2,//O,!,COOH,@-4,\`1,COOH +<30,COOH,!2,/COOH,!?O!,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:- : -<30,COOH,!3,//O,!,COOH +<30,COOH,!3,?O!,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Succinate;MW:118.09;EXA:- @@ -208,17 +209,17 @@ CAT:biological;EN:Succinate;MW:118.09;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Fumarate;MW:116.07;EXA:- : -<30,COOH,!,!!,!,COOH +<30,COOH,!,!!,!COOH ; %------------------------------------------------------------------------------ -CAT:biological;EN:L-Malate;MW:132.07;EXA:- +CAT:biological;EN:Malate;MW:134.09;EXA:- : <30,COOH,!3,COOH,3:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Oxaloacetate;MW:132.07;EXA:- : -<30,COOH,!,//O,!2,COOH +<30,COOH,!,?O!2,COOH ; %============================================================================== CAT:biological;EN:Glucose 1;MW:180.16;EXA:1 @@ -228,7 +229,7 @@ CAT:biological;EN:Glucose 1;MW:180.16;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Glucose 2;MW:180.16;EXA:1 : -<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H +<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,?O!,H ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Glucose;MW:180.16;EXA:1 @@ -238,7 +239,7 @@ hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH %------------------------------------------------------------------------------ CAT:biological;EN:Fructose 1;MW:180.16;EXA:1 : -<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH +<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,?O!2,OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Fructose 2;MW:180.16;EXA:1 @@ -283,7 +284,7 @@ hexose_hp,#.5,{1^$-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^$90:/!OH +hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NH!+?O!,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Glucuronic acid;MW:194.14;EXA:1 @@ -334,7 +335,7 @@ CAT:biological;EN:Geraniol;MW:154.25;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Limonene;MW:136.24;EXA:- : -<30,?6,2=dl,2:/_,@5,*\,/_,!! +<30,?6,2=dl,2:/_,5:*/?!! ; %------------------------------------------------------------------------------ CAT:biological;EN:l-Menthol;MW:156.27;EXA:1 @@ -344,7 +345,7 @@ CAT:biological;EN:l-Menthol;MW:156.27;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Allicin;MW:162.28;EXA:1 : -<-30,!!,!2,SO,!,S,!2,!! +<-30,!!,!2,S?O,!,S,!2,!! ; %------------------------------------------------------------------------------ CAT:biological;EN:Benzoic acid;MW:122.12;EXA:- @@ -364,17 +365,17 @@ CAT:biological;EN:Salicylic acid;MW:138.12;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:- : -<30,Ph,@3,\,!!,!,COOH +<30,Ph,3:/!!+!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- : -<30,Ph,@3,\,!!,!,CHO +<30,Ph,3:/!!+!CHO ; %------------------------------------------------------------------------------ CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1 : -<30,Ph,{1,6}:/OH,@3,\,!!,!,COOH +<30,Ph,{1,6}:/OH,3:/!!+!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Vanillin;MW:152.15;EXA:1 @@ -405,7 +406,7 @@ CAT:biological;EN:Tocopherol;MW:430.717;EXA:1 CAT:biological;EN:Thiamine;MW:265.35;EXA:1 : <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, - @-3,\^-12,!2,OH,8:p_^72 + -3:/!2+OH^-12,8:p_^72 ; %------------------------------------------------------------------------------ CAT:biological;EN:Riboflavin;MW:376.37;EXA:1 @@ -421,7 +422,7 @@ CAT:biological;EN:Nicotinic acid;MW:123.11;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Nicotinamide;MW:122.12;EXA:1 : -<30,Ph,2:N,4:/CONH2 +<30,Ph,2:N,4:/?O+!NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Pantothenic acid;MW:219.23;EXA:1 @@ -436,40 +437,39 @@ CAT:biological;EN:Pyridoxine;MW:169.18;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Biotin;MW:244.31;EXA:1 : -<18,?5,4=?5,2:S,{6,8}:NH,7://O,{4^-54,5^54}:*/H, - @3,\*^-12,!4,COOH +<18,?5,4=?5,2:S,{6,8}:NH,7://O,{4^-54,5^54}:*/H,3:/*!4+COOH^-12 ; %------------------------------------------------------------------------------ CAT:biological;EN:Folic acid;MW:441.3975;EXA:1 : <30,?6,3=Ph2,1=dl,{2,7,10}:N,6:NH,5://O,1:/NH2, - @9,\,!,NH,!,Ph,@-3,\,//O,!,NH,!,/*COOH,!3,COOH + @9,\,!NH!,Ph,@-3,\,//O,!NH!,/*COOH,!3,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Carotene;MW:536.8726;EXA:1 : -<30,?6,4=dl,3:??,5:/_, - @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,?6,-6=dl,-5:/_,-1:?? +<30,?6,@4,\,!18,?6, + {8,10,12,14,16,18,20,22,24}=dr,{5,9,13,18,22,-5}:/_,{4,-6}=dl,{3,-1}:?? ; %------------------------------------------------------------------------------ CAT:biological;EN:Adrenalin;MW:183.21;EXA:1 : -<30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! +<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! +<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! +<30,Ph,2:N,4:/?5+(2:N?) ; %------------------------------------------------------------------------------ CAT:biological;EN:Capsaicin;MW:305.418;EXA:1 : -<30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl +<30,Ph,1:/OH,6:/O!,@4,\,!NH!,//O,!7,?!,-3=dl ; %------------------------------------------------------------------------------ CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:1 @@ -486,12 +486,12 @@ CAT:biological;EN:Cholesterol;MW:386.664;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Resveratrol;MW:228.24;EXA:1 : -<30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH +<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 +<-30,COOH,!,/*NH2,!3,//O,!NH!,*/!SH,!,?O!,NH,!2,COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Trenbolone;MW:270.37;EXA:1 @@ -508,8 +508,8 @@ 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}:/_ + {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*?O!+O!,26://O, + @2,*\^-6,!2,?O!,O!2,!!,|,!13,{1,5,9,13}:/_ ; %------------------------------------------------------------------------------ CAT:biological;EN:Alizarin;MW:240.21;EXA:1 @@ -545,12 +545,12 @@ CAT:biological;EN:Berberine;MW:336.36;EXA:1 %============================================================================== CAT:biological;EN:Apigenin;MW:270.24;EXA:- : -<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14}:/OH +<30,Ph,{2,6}:/OH,3=?6,9=dl,10:O,7://O,9:/Ph+(-3:/OH) ; %------------------------------------------------------------------------------ CAT:biological;EN:Luteolin;MW:286.24;EXA:- : -<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH +<30,Ph,{2,6}:/OH,3=?6,9=dl,10:O,7://O,9:/Ph+({-2,-3}:/OH) ; %------------------------------------------------------------------------------ CAT:biological;EN:Flavone;MW:222.24;EXA:1 @@ -593,7 +593,7 @@ CAT:biological;EN:Limonin;MW:470.518;EXA:1 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 + @$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 @@ -604,12 +604,12 @@ CAT:biological;EN:Emetine;MW:480.649;EXA:1 %------------------------------------------------------------------------------ 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:?? +<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 +<30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,?O!,?6,-6:N ; %------------------------------------------------------------------------------ CAT:biological;EN:Febrifugine;MW:301.34;EXA:1 @@ -621,7 +621,7 @@ 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 + {7,25}://O,{13,26}:/_,{2,6,11,21,23,28}:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Camphor;MW:152.23;EXA:1 @@ -637,7 +637,7 @@ CAT:biological;EN:Sparteine;MW:234.3803;EXA:1 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 + 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 @@ -648,54 +648,54 @@ CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 %------------------------------------------------------------------------------ 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,! +<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 +<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 +<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 + @20,*\,O!,//O,!Ph,{-2,-3,-4,1,19~zf>rl}:/O!,18:*/?O!+O!>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,*\,/_,!! + {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 + @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 +<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! + @1,\,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, + @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!+?O! ; %------------------------------------------------------------------------------ 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 + @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,@5,\*,O,60,?O!,*/_,!2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Sesamine;MW:354.35;EXA:1 @@ -706,7 +706,7 @@ CAT:biological;EN:Sesamine;MW:354.35;EXA:1 CAT:biological;EN:Morphine;MW:285.343;EXA:1 : <30,Ph,{2,-4}=?6,1---12=?5,-1:O,-1=zb, - @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH + @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 @@ -717,12 +717,12 @@ CAT:biological;EN:Quinine;MW:324.424;EXA:1 %------------------------------------------------------------------------------ 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 +<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! +<30,Ph,{1,2,6}:/O!,{-4,-5}=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NH!+?O! ; %------------------------------------------------------------------------------ CAT:biological;EN:Lycorine;MW:287.315;EXA:1 @@ -733,7 +733,7 @@ CAT:biological;EN:Lycorine;MW:287.315;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Ibotenic acid;MW:158.113;EXA:1 : -<18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!COOH +<18,?5,4=dl,3:O,2:NH,1://O,4:/?NH2+!COOH^-24 ; %------------------------------------------------------------------------------ CAT:biological;EN:Illudin S;MW:264.3;EXA:1 @@ -749,7 +749,7 @@ CAT:biological;EN:Muscarine;MW:174.26;EXA:1 %------------------------------------------------------------------------------ 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?! +<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,7:/!2+N?!>lr ; %------------------------------------------------------------------------------ CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 @@ -797,7 +797,7 @@ CAT:biological;EN:Aflatoxin M2;MW:330.29;EXA:- %------------------------------------------------------------------------------ CAT:biological;EN:Ochratoxin A;MW:403.813;EXA:1 : -<30,Ph,@4,\,!,/*COOH,!`1.2,NH,!`1.2,//O,!, +<30,Ph,@4,\,!,/*COOH,!`1.2,NH,!`1.2,?O!, Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4://O ; %------------------------------------------------------------------------------ @@ -824,7 +824,7 @@ CAT:biological;EN:Zearalenone;MW:318.364;EXA:1 %------------------------------------------------------------------------------ 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, +<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 ; %============================================================================== @@ -853,32 +853,32 @@ 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:- +CAT:synthetic;EN:Naphthalene;MW:128.17;EXA:1 : <30,Ph,3=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Anthracene;MW:178.23;EXA:- +CAT:synthetic;EN:Anthracene;MW:178.23;EXA:1 : <30,Ph,{3,6}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Phenanthrene;MW:178.23;EXA:- +CAT:synthetic;EN:Phenanthrene;MW:178.23;EXA:1 : <30,Ph,{4,6}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Naphthacene;MW:228.3;EXA:- +CAT:synthetic;EN:Naphthacene;MW:228.3;EXA:1 : <30,Ph,{6,3,-3}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Chrysene;MW:228.3;EXA:- +CAT:synthetic;EN:Chrysene;MW:228.3;EXA:1 : <30,Ph2,{6,4,-4}=Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Pyrene;MW:202.25;EXA:- +CAT:synthetic;EN:Pyrene;MW:202.25;EXA:1 : <30,Ph2,{6,4}=Ph,16---7=?6,-2=dl ; @@ -924,7 +924,7 @@ CAT:synthetic;EN:Sulflower;MW:448.69;EXA:1 %------------------------------------------------------------------------------ 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) +<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 @@ -935,7 +935,22 @@ CAT:synthetic;EN:Melamine;MW:126.12;EXA:1 CAT:synthetic;EN:Tartrazine;MW:534.3;EXA:1 : <30,Ph,1:/SO3Na,@4,\,N,!!,N,!,<-12,?5,{-2,-5}=dl,{-2,-3}:N,-1:/COONa,-4:/OH, - @-3,-12,Ph,-3:/SO3Na + -3:/Ph+(4:/SO3Na) +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse yellow 3;MW:269.30;EXA:1 +: +<30,Ph,2:/_,5:/OH,@4,\,N,!!,N,!Ph,-3:/NH!+?O! +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse orenge 30;MW:450.27;EXA:1 +: +<30,Ph,1:/NO2,{3,5}:/Cl,@4,\,N,!!,N,!Ph,@-3,\,N,/!2+CN,!2,O!,//O,!O! +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse red 65;MW:371.82;EXA:1 +: +<30,Ph,1:/NO2,3:/Cl,@4,\,N,!!,N,!Ph,-1:/_,@-3,\,N,/!2+CN,!2 ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1 @@ -945,17 +960,27 @@ CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1 %------------------------------------------------------------------------------ CAT:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 : -<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph +<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!Ph ; %------------------------------------------------------------------------------ -CAT:synthetic;EN:Basic blue 1;MW:319.86;EXA:- +CAT:synthetic;EN:Basic blue 1;MW:319.86;EXA:1 : <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 +CAT:synthetic;EN:Disperse red 11;MW:268.274;EXA:1 +: +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2,-2:/O! +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse red 60;MW:331.326;EXA:1 : -<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2,-2:/O!+Ph +; +%------------------------------------------------------------------------------ +CAT:synthetic;EN:Disperse violet 26;MW:422.438;EXA:1 +: +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2,{-2>-30,-3>30}:/O!+Ph ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 @@ -966,25 +991,25 @@ CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 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 + @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 + @4,*\^15,NH!,?O!,/*NH2,!Ph ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Penicillin G;MW:334.4;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!2,Ph + @4,*\^15,NH!,?O!2,Ph ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Penicillin V;MW:350.3895;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!2,O,!,Ph + @4,*\^15,NH!,?O!2,O,!Ph ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 @@ -996,74 +1021,72 @@ CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 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 + @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 + @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 + @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 + @4,*\^15,NH!,?O!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,-1:/Ph+({2,6}:/Cl)^-24 ; %------------------------------------------------------------------------------ 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 + @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 +<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, + @4,*\^15,NH!,?O!2,?5,{-2,-4}=dl,{-1,-2,-3,-5}:N, @6,\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Cefoperazone;MW:645.67;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, - @4,*\^15,NH,!,//O,!2,NH,!,//O,!,?6,{-3,-6}:N,{-4,-5}://O,-3:/!, + @4,*\^15,NH!,?O!,/*Ph+(4:/OH),!NH!,?O!,?6,{-3,-6}:N,{-4,-5}://O,-3:/!, @6,\,!,S,!,?5,{-3,-5}=dl,-1:/_,{-1,-2,-3,-4}:N, - @11,\*,Ph,-3:/OH ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Cefquinome;MW:528.6;EXA:1 : -<45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, - @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, - @6,\,!,Ph,-2=?6,-10:N,-10:p_^180 +<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:- +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 + @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 + @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 @@ -1076,7 +1099,7 @@ CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1 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!) + 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:*/?!+NH! ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 @@ -1096,22 +1119,21 @@ CAT:antibiotics;EN:Neomycin;MW:614.644;EXA:1 CAT:antibiotics;EN:Streptmycin;MW:581.574;EXA:1 : <54,?5,3:O,4:/*_,5:/OH^45,@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 + 5:/!!+O^-48,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, + {17^-18,19}:*/NH!+?NH+!NH2 ; %------------------------------------------------------------------------------ -CAT:antibiotics;EN:Streptmycin_H2O;MW:599.574;EXA:- +CAT:antibiotics;EN:Streptmycin-H2O;MW:599.574;EXA:- : <54,?5,3:O,4:/*_,5:/OH^60,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, @5,-18,/OH^15,45,OH,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 + {17^-18,19}:*/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 + {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,{17^-18,19}:*/NH!+?NH+!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1 @@ -1129,47 +1151,42 @@ CAT:antibiotics;EN:Tobramycin;MW:467.51;EXA:1 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, + {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt,8:/*!+!!+O, @-6,\*^-30,O,!~wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##, - @8,\*,!,!!,O ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt, + {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt,8:/*!+!!+O, @-6,\*^-30,O,!~wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-4:*/_,{-1,-3}:/*OH,##, - @8,\*,!,!!,O ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Josamycin;MW:827.995;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH, - @5,\*^-25,O,!,//O,!, + {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*O!+?O!^-25,8:/*!+!!+O, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35,-4}:/*_,##, @-3,*\,O,60,//O,60,-60,/_,!, - @8,\*,!,!!,O ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH, + {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!+!!+O, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35,-4}:/*_,##, @-3,*\,O,60,//O,60,-60,60, - @8,\*,!,!!,O ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Erythromycin;MW:733.93;EXA:1 : <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, - 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, + 14:O,13:/*!,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, {6^35,11,12^-35}:*/OH, @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! @@ -1181,7 +1198,7 @@ CAT:antibiotics;EN:Emamectine;MW:886.133;EXA:1 @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!,##, + 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! ; %------------------------------------------------------------------------------ @@ -1206,11 +1223,10 @@ CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:1 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:/_, + {12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_,8:/*!+!!+O, @-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 @@ -1233,32 +1249,32 @@ CAT:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 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 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ 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 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ 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 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!+NH2 ; %------------------------------------------------------------------------------ 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 + {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 + @1,15,O!,?O!2,S,60,60,-60,N?2,!2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 @@ -1267,746 +1283,801 @@ CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 #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! + -4:/*O!,@-6,-30,O!,?O!,@$11,\,!!,N,!,|,?6,1:N,4:N? ; %============================================================================== -CAT:pesticide;EN:BHC;MW:290.83;EXA:- +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:- +CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:1 : -<30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +<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 +<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 +<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 +<30,Ph,6:/Cl,@3,\,//CCl2,!Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:XMC;MW:179.2;EXA:- : -<30,Ph,{1,5}:/_,@3,\,O,!,//O,!,NH,! +<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 + @1,\,!~dl,!,//O,!O!,/CF3,!,CF3,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:- +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:- +CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:1 : -<30,Ph,2:/_,4:/!,@3,\,N,!2,O,!2,@7,\,//O,!2,Cl +<30,Ph,2:/_,4:/!,@3,\,N,/?O!2+Cl,!2,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Atrazine;MW:215.7;EXA:- +CAT:pesticide;EN:Atrazine;MW:215.7;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!?! +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH+!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Anilofos;MW:367.9;EXA:- +CAT:pesticide;EN:Alachrol;MW:269.8;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,N,/?!,!,Ph,-3:/Cl +<-30,!,O!2,N,/Ph+({-5,-1}:/!),!,?O!2,Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Alachrol;MW:269.8;EXA:- +CAT:pesticide;EN:Isoprcarb;MW:193.246;EXA:1 : -<-30,!,O,!2,N,!,//O,!2,Cl,@4,\,|,Ph,{2,6}:/! +<30,Ph,2:/?!,3:/O!+?O!+NH! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Isazofos;MW:313.74;EXA:- +CAT:pesticide;EN:Isoprothiolane;MW:290.4;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?5,{2,5}=dl,{2,4,5}:N,4:/Cl,3:/?! +<30,!?!,O!,?O!,//?5+({2,5}:S),!?O,!O,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Isoprcarb;MW:193.246;EXA:- +CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:1 : -<30,Ph,2:/?!,@3,\,O,!,//O,!,NH,! +<30,!?!,O!,P,//O,/O+!?!^170,!,S,!2,Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Isoprothiolane;MW:290.4;EXA:- +CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:1 : -<30,!?!,O,!,//O,!2,//O,!,O,!?!,@5,\\,|,?5,{2,5}:S +<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:- +CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:1 : -<30,!?!,O,!,P,//O,/O!?!^170,!,S,!2,Ph +<30,Ph,@3,\,!S!,?O!,N?2!,?!,?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:- +CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:1 : -<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:- +CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:1 : -<30,Ph,@3,\,!,S,!,//O,!,N,/!,!,/?!,! +<30,Ph,@5,\,O,!Ph,@10,\,O!3,??,!Ph,-3:/O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:- +CAT:pesticide;EN:Endrin;MW:380.91;EXA:1 : -<30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!! +<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:Ethion;MW:384.46;EXA:- +CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,P,//S,/O!2^200>lr,!,O,!2 +<30,Ph,{4,6}:/Cl,1:/O+!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Edifenphos;MW:310.37;EXA:- +CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:1 : -<30,Ph,@3,\,O,!,P,//S,/O!2>rl^160,!,S,!,Ph +<30,Ph,{2,4}:/_,@3,\,N,!1,?O!2,O!,@7,\,|,?5,1:N,2:O,5://O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:- +CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:1 : -<30,Ph,@5,\,O,!,Ph,@10,\,O,!3,??,!,Ph,-3:/O!2 +<30,Ph,6:/CF3,4:/Cl,@3,\,O,!Ph,-3:/NO2,-4:/O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethoprophos;MW:242.33;EXA:- +CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:1 : -<-30,!3,S,!,P,//O,/S!3^160>rl,!,O,!2 +<30,Ph,{2,4,6}:/_,@3,\,S?O?O,!,|,?5,{2,5}=dl,{2,4,5}:N,-2:/?O!+N?2+!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Ethrimfos;MW:292.29;EXA:- +CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2 +<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:Endrin;MW:380.91;EXA:- +CAT:pesticide;EN:Carboxin;MW:235.301;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 +<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!NH!,Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:- +CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1 : -<30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!Ph,-3:/F ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:- +CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1 : -<30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O +<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:- +CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1 : -<30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 +<30,Ph,@3,\,/?O!+O!,!!,N,!O!,@4,\,!,O,!Ph,-1:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:- +CAT:pesticide;EN:Clomazone;MW:239.7;EXA:1 : -<-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2 +<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:- +CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:1 : -<30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 +<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3,2:/!O!2,3:/Ph+(-3:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:- +CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:1 : -<30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, - @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ +<30,Ph,@3,\,O!,S?O?O,!Ph,{6,12}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Carboxin;MW:235.301;EXA:- +CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:1 : -<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph +<30,Ph,6:/Cl,@4,\,NH!,?O!,O,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:- +CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:1 : -<30,!,O,!2,P,//S,/O!2^160>rl,!,O,!,|,Ph,3=Ph,{2,5}:N +<30,Ph,@3,\,S,!2,Ph,{6,12}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:- +CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:1 : -<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F +<30,Ph,@3,\,/OH^-35,/?O!+O!2^30>lr,!Ph,{6,11}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Quitozene;MW:295.3;EXA:- +CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:1 : -<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 +<30,Ph,1:/Cl,3:/_,@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:Kresoxim-Methyl;MW:313.348;EXA:- +CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:1 : -<30,Ph,@3,\,/COO!,!!,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ +<30,Ph,2:/CN,@3,\,O,!Ph,{-1,-3}:N,@-4,\,O,!Ph,@-5,\,/?O!+O!,!!,!O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Clomazone;MW:239.7;EXA:- +CAT:pesticide;EN:Thiuram;MW:240.43;EXA:1 : -<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O +<30,!,N?!,//S,!,S,!,S,!,//S,!,N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- +CAT:pesticide;EN:Probenazole;MW:223.25;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl +<12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O,9:/O!2+!! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:- +CAT:pesticide;EN:Penflufen;MW:317.41;EXA:1 : -<-30,!,O,!,P,//S,/O!^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl +<30,Ph,@3,\,NH!,?O!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:- +CAT:pesticide;EN:MCPA;MW:200.62;EXA:1 : -<18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3,@2,\,!,O,!2,@3,\,Ph,-3:/Cl +<30,Ph,1:/Cl,5:/_,4:/O!2+COOH ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:- +CAT:pesticide;EN:Asulam;MW:230.2;EXA:1 : -<30,Ph,@3,\,O,!,SOO,!,Ph,{6,12}:/Cl +<30,Ph,1:/NH2,@3,\,S?O?O,!NH!,?O!,O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:- +CAT:pesticide;EN:Imazosulfuron;MW:412.81;EXA:1 : -<30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!!,!,Cl,@6,\`1,|,Ph,{2,4}:/Cl +<-11.8,?6,3=?5,{1,5,7,9}=db,{4,7}:N,8:/Cl, + @-1,\,S?O?O,!NH!,//O,!NH!,Ph,{-1,-5}:N,{-2,-4}:/O! +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Triaziflam;MW:333.4;EXA:1 +:, +<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:1 +:, +<30,Ph,2:N,{1,4,6}:/Cl,3:/O!2+COOH +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:1 +:, +<6,?5,{3,5}=db,{1,2}:N,2:/_,5:/Cl,@3,\,S?O?O,!NH!,//O,!NH!,Ph,{-2,-4}:/O!, + 4:/?O!+O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:- +CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:2 : -<30,Ph,6:/Cl,@4,\,NH,!,//O,!,O,!?! +<30,Ph,4:/Cl,@1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph,-3:/?O!+NH2, + @3,\,!,O!2,/F^35,/F^-35,!,CF3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:- +CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:1 : -<30,Ph,@3,\,S,!2,Ph,{6,12}:/Cl +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!+??+!CN ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:- +CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:1 : -<30,Ph,@3,\,/OH^-35,/COO!2^30>lr,!,Ph,{6,11}:/Cl +<30,Ph,@4,\,NH!,?O!,O,!?!,{1,6}:/O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:- +CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:1 : -<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 +<30,Ph,{4,6}:/Cl,@3,\,O,!Ph,@-4,\,O,!?!,//O,!O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:- +CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:1 : -<30,Ph,2:/OH,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,/O!,!,//O,!,O! +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/CF3,!Cl,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thiuram;MW:240.43;EXA:- +CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:1 : -<30,!,N!,!,//S,!,S,!,S,!,//S,!,N!,! +<30,Ph,1:/CN,4:/F,@3,\,O,!Ph,@-3,\,O,!?!,?O!,O,!4 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Probenazole;MW:223.25;EXA:- +CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:1 : -<12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O,@9,\,O,!2,!! +<30,Ph,@3,\,!Ph,-5:/?O!+N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Penflufen;MW:317.41;EXA:- +CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:1 : -<30,Ph,@3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?! +<-30,?3,{2^-35,2'^35}:*/_, + @1,\,!~dl,/Cl,!Cl,@3,\,//O,!O!,/CN,!Ph,-3:/F,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:MCPA;MW:200.62;EXA:- +CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:1 : -<30,Ph,1:/Cl,5:/_,@4,\,O,!2,COOH +<30,Ph,{1,5}:/F,@4,\,NH!,//O,!Ph,6:N,-5:/O!+Ph+(-3:/CF3) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Asulam;MW:230.2;EXA:- +CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:1 : -<30,Ph,@3,\,SOO,!,NH,!,//O,!,O! +<30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Imazasulfuron;MW:412.81;EXA:- +CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:1 : -<-11.8,?6,3=?5,{1,5,7,9}=db,-3:N,8:/Cl, - @-1,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-1,-5}:N,{-2,-4}:/O! +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/Cl,!Cl,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -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:Simazine;MW:201.7;EXA:1 +: +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Trichlopyr;MW:256.47;EXA:- -:, -<30,Ph,2:N,{1,4,6}:/Cl,@3,\,O,!2,COOH +CAT:pesticide;EN:Dimethametryn;MW:255.4;EXA:1 +: +<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,3:/NH+!?!+?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:- -:, -<6,?5,{3,5}=db,{1,2}:N,2:/_,5:/Cl,@3,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-2,-4}:/O!, - @4,\,//O,!,O,! +CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:1 +: +<-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,?O!2,Cl,6:/?!2+O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:2 +CAT:pesticide;EN:Simetryn;MW:213.3;EXA:1 : -<30,Ph,4:/Cl,@1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph,@-3,\,//O,!,NH2, - @3,\,!,O,!2,/F^35,/F^-35,!,CF3 +<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:- +CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!,??,!,CN +<30,Ph,@3,\,??,!,S,!,?O!,?6,-6:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:- +CAT:pesticide;EN:Diazinon;MW:304.35;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,4:/CN +<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,Ph,{4,6}:N,5:/_,3:/?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:- +CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:1 : -<30,Ph,@4,\,NH,!,//O,!,O,!?!,{1,6}:/O!2 +<30,Ph,1:/Cl,@4,\,!,S,!,?O!,N?2,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- +CAT:pesticide;EN:Thiometon;MW:246.34;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl +<-30,!O!,P,//S,/O!^160,!,S,!3,S,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:- +CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:1 : -<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,@-4,\,O,!?!,COO! +<-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_,@4,\,//O,!NH!,<6,Ph,{-5,-1}:/Br,-3:/O!+CF3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:- +CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/CF3,!,Cl, - @3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl +<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:Cyhalofop-Buthyl;MW:357.381;EXA:- +CAT:pesticide;EN:Aldrin;MW:364.908;EXA:1 : -<30,Ph,1:/CN,4:/F,@3,\,O,!,|,Ph,@-3,\,O,!?!,//O,!,O,!4 +<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:Diphenamid;MW:239.3;EXA:- +CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:1 : -<30,Ph,@3,\,!,Ph,@-5,\,//O,!,N,?! +<30,Ph,{1,3,4,6}:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:- +CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-3:/F,-4:/OPh>rl +<-30,!O!,P,//O,/O!^160,!O!,/Ph+({2,4,5}:/Cl),!!,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:- +CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:1 : -<30,Ph,{1,5}:/F,@4,\,NH,!,//O,!,Ph,6:N,@-5,\,O,!,Ph,-3:/CF3 +<-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:Cyproconazole;MW:291.8;EXA:- +CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:1 : -<30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl +<30,Ph,@3,\,S?O?O,!Ph,{6,10,11,13}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:- +CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl +<6,?5,{2,5}=dl,4:S,2:/O!,@3,\,!,N,7:/Ph+({6,2}:/_)^-15,!,//O,!2,Cl, ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Simazine;MW:201.7;EXA:- +CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2 +<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethametryn;MW:255.4;EXA:- +CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:1 : -<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!?!,?! +<6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,?O!,NH,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:- +CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:1 : -<-30,!,O,!,P,//O,/O!^160,!,O,!,!~dl,!,Cl,@5,\`1,Ph,{-5,-3}:/Cl +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!Cl,@3,\,?O!,O!2,|,Ph,{2,3,5,6}:/F,4:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:- +CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:1 : -<-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,//O,!2,Cl,@6,\,?!2,O,! +<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,3:/NH!+??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:- +CAT:pesticide;EN:Terbufos;MW:288.42;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,NH,! +<30,!2,O!,P,//S,/O!2^160>rl,!,S,!2,S,!,??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Simetryn;MW:213.3;EXA:- +CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:1 : -<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2 +<30,Ph,6:/Cl,@3,\,O!2,?O!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:- +CAT:pesticide;EN:Triazophos;MW:313.31;EXA:1 : -<30,Ph,@3,\,??,!,S,!,//O,!,|,?6,1:N +<30,!2,O!,P,//S,/O!2^160>rl,!O!,<-12,|,?5,{2,5}=dl,{2,4,5}:N,4:/Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Diazinon;MW:304.35;EXA:- +CAT:pesticide;EN:Triallate;MW:304.7;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{4,6}:N,5:/_,3:/?! +<-30,!?!,N,/?!,!,?O!,S,!2,/Cl,!!,/Cl,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:- +CAT:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:1 : -<30,Ph,1:/Cl,@4,\,!,S,!,//O,!,N,/!,!2 +<-30,!O!,P,//O,/O!^160,!O!,/Ph+({2,4}:/Cl)`1,!!,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thiometon;MW:246.34;EXA:- +CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!3,S,!2 +<30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!2,!3 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:- +CAT:pesticide;EN:Napropamide;MW:271.4;EXA:1 : -<-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_, - @4,\,//O,!,NH,!,<6,|,Ph,{2,6}:/Br,@-3,\,O,!,CF3 +<-30,Ph,4=Ph,@10,\,O!,?!,?O!,N?2,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:- +CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;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 +<30,Ph,5:/NO2,{1,3}:/?O!+O!+?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Aldrin;MW:364.908;EXA:- +CAT:pesticide;EN:Norflurazon;MW:303.7;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 +<30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl,4:/Ph+(3:/CF3) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:- +CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- : -<30,Ph,{1,3,4,6}:/Cl,5:/NO2 +<30,Ph,6:/Cl,@3,\,!2,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:- +CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:- : -<-30,!,O,!,P,//O,/O!^160,!,O,!,!!,!,Cl,@5,\`1,|,Ph,{2,4,5}:/Cl +<30,Ph,5:/CF3,@3,\,O,!Ph,-5:N,@-4,\,//O,!NH!,Ph,-3:/F ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:- +CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:- : -<-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl +<30,Ph,@3,\,Ph,@-3,\,O!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:- +CAT:pesticide;EN:Bifenox;MW:342.14;EXA:- : -<30,Ph,@3,\,SOO,!,Ph,{6,10,11,13}:/Cl +<30,Ph,{4,6}:/Cl,@3,\,O,!Ph,-4:/?O!+O!,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:- +CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:- : -<6,?5,{2,5}=dl,4:S,2:/O!,@3,\,!,N,!,//O,!2,Cl,@7,-15,Ph,{-1,-5}:/_ +<-30,?3,{2^-35,2'^35}:*/_, + @1,\,!~dl,/Cl,!,CF3,@3,\,//O,!O!,-60,Ph,-1:/_,-2:/Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:- +CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- : -<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH +<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:Tebufenpyrad;MW:333.86;EXA:- +CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:- : -<6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,//O,!,NH,!2,Ph,-3:/??! +<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:- +CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!,Cl, - @3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_ +<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:- +CAT:pesticide;EN:Pyributicarb;MW:330.4;EXA:1 : -<30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!,??! +<30,Ph,5:/??!,@3,\,?O!,S,!,N?!,Ph,-5:N,-4:/O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Terbufos;MW:288.42;EXA:- +CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,??! +<30,Ph,@5,\,O,!Ph,@-3,\,O!2,?!,O,-60,Ph,-5:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:- +CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- : -<30,Ph,6:/Cl,@3,\,O,!2,//O,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,Ph,2:/O!+?O!,@5,\,/_,!!,N,!O!,@3,\,O!,|,Ph,{2,6}:N,{3,5}:/O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Triazophos;MW:313.31;EXA:- +CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,<-12,|,?5,{2,5}=dl,{2,4,5}:N,4:/Ph +<30,Ph,@3,\,NH!,|,Ph,{2,6}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Triallate;MW:304.7;EXA:- +CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:1 : -<-30,!?!,N,/?!,!,//O,!,S,!2,/Cl,!!,/Cl,!,Cl +<30,Ph,3=?6,10:N,9://O,11--4=?5 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tribufos;MW:314.50;EXA:- +CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:1 : -<30,!4,S,!,P,//O,/'(S,!4)^160>rl,!,S,!4 +<36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,3:/Ph+({3,5}:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- +CAT:pesticide;EN:Fipronil;MW:437.2;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,6}:/Cl,4:/_ +<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:Trifluralin;MW:335.3;EXA:- +CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:- : -<30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!2,!3 +<30,!2,O!,P,//O,/NH+!?!^160,!,O,!Ph,-4:/_,-3:/S! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Napropamide;MW:271.4;EXA:- +CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:- : -<-30,Ph,4=Ph,@10,\,O,!,??,!,//O,!,N,/!,! +<30,Ph,@3,\,!Ph,{4,11}:/Cl,7:/OH^30,7:/Ph+({3,5}:N)^-30 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:- +CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- : -<30,Ph,5:/NO2,@1,\,//O,!,O,!?!,@3,\,//O,!,O,!?! +<30,Ph,@3,\,O,!5,S,!,?O!,N?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:- +CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:- : -<30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl,@4,\,Ph,-4:/CF3 +<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,-3:/S+?O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- +CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:- : -<30,Ph,6:/Cl,@3,\,!2,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-4:/_,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:- +CAT:pesticide;EN:Parathion-methyl;MW:263.2;EXA:- : -<30,Ph,5:/CF3,@3,\,O,!,|,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:- +CAT:pesticide;EN:Parathion;MW:291.3;EXA:- : -<30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,-3:/NO2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bifenox;MW:342.14;EXA:- +CAT:pesticide;EN:Fenthion;MW:278.33;EXA:- : -<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 +<-30,!O!,P,//S,/O!^160,!O!,|,Ph,3:/_,4:/S! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:- +CAT:pesticide;EN:Butamifos;MW:332.36;EXA:- : -<-30,?3,{2^-35,2'^35}:*/_, - @1,\,!~dl,/Cl,!,CF3,@3,\,//O,!,O,!,-60,Ph,-1:/_,-2:/Ph +<-30,!2,?!,NH!,P,//S,/O!2^170>rl,!O!,|,Ph,2:/NO2,5:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Piperophos;MW:353.48;EXA:- +CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:- : -<-30,!3,O,!,P,//S,/O!?!^160>rl,!,S,!2,//O,!,|,?6,1:N,6:/_ +<-30,!O!,P,//S,/O!^160,!,S,!,/Ph,!,?O!,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:- +CAT:pesticide;EN:Prothyophos;MW:329.18;EXA:- : -<30,!2,O,!,P,//O,/S!3^160>rl,!,O,!, - <-12,|,?5,{1,4}=dl,{3,4}:N,@-3,-12,|,Ph,4:/Cl +<-30,!3,O!,P,//S,/O!2^160>rl,!O!,Ph,{-5,-3}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:- +CAT:pesticide;EN:Propaphos;MW:304.343;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 +<-30,!3,O!,P,//O,/O!3^160>rl,!O!,Ph,-3:/S! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- +CAT:pesticide;EN:Profenofos;MW:373.6;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 +<30,!2,O!,P,//S,/O!3^160>rl,!,O,!Ph,-5:/Cl,-3:/Br ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:- +CAT:pesticide;EN:Bromophos;MW:365.99;EXA:- : -<30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,|,Ph,4:/??! +<-30,!O!, P,//S,/O!^160,!O!,|,Ph,{3,6}:/Cl,4:/Br ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:- +CAT:pesticide;EN:Phosalone;MW:367.80;EXA:- : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph +<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:Pyributicarb;MW:330.4;EXA:- +CAT:pesticide;EN:Phosmet;MW:317.32;EXA:- : -<30,Ph,5:/??!,@3,\,//O,!,S,!,N,?!,|,Ph,2:N,3:/O! +<-30,!O!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,{2,5}://O ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:- +CAT:pesticide;EN:Phorate;MW:260.4;EXA:- : -<30,Ph,@5,\,O,!,Ph,@-3,\,O,!2,?!,O,-60,|,Ph,2:N +<30,!2,O!,P,//S,!,S,!2,S,!2,4:/O!2^160>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- +CAT:pesticide;EN:Malathion;MW:330.35;EXA:- : -<30,Ph,2:/OCO!,@5,\,/_,!!,N,!,O,!,@3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O! +<-30,!O!,P,//S,/O!^160,!,S,!,/!?O!+O!2`1,!,?O!,O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- +CAT:pesticide;EN:Methidathion;MW:302.32;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_,@-4,\,N,/!,!2 +<-30,!O!,P,//S,/O!^160,!,S,!2,|,?5,4=dl,{1,5}:N,3:S,2://O,4:/O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- +CAT:pesticide;EN:Mevinphos;MW:224.15;EXA:- : -<30,Ph,@3,\,NH,!,|,Ph,{2,6}:N,{3,5}:/_ +<-30,!O!,P,//O,/O!^160,!,O,!?,!!,!,?O!,O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:- +CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- : -<30,Ph,3=?6,10:N,9://O,11--4=?5 +<30,!2,O!,P,//S,/O!2^160>rl,!O!,|,Ph,6:N,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:- +CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:- : -<36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,@3,\,|,Ph,{3,5}:/Cl +<-30,!O!,P,//S,/O!^160>rl,!O!,|,Ph,6:N,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fipronil;MW:437.2;EXA:- +CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:- : -<30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, - @-2,\,S,//O,!,CF3 +<-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:- +CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:- : -<30,!2,O,!,P,//O,/NH!?!^160,!,O,!,|,Ph,3:/_,4:/S! +<-30,!O!,P,//S,/O!^160,!,S,!2,//O,!NH! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:- +CAT:pesticide;EN:Tribufos;MW:314.50;EXA:- : -<30,Ph,@3,\,!,Ph,{4,11}:/Cl,7:/OH^30,@7,-30,|,Ph,{3,5}:N +<30,!4,S,!,P,//O,/S+!4^160>rl,!,S,!4 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:- +CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 +<-30,!O!,P,//S,/O!^160,!O!,|,Ph,{2,6}:/Cl,4:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- +CAT:pesticide;EN:Piperophos;MW:353.48;EXA:- : -<30,Ph,@3,\,O,!5,S,!,//O,!,N,?! +<-30,!3,O!,P,//S,/O+!?!^160>rl,!,S,!2,?O!,|,?6,1:N,6:/_ ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:- +CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:- : -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,@-3,\,S,//O,! +<30,!2,O!,P,//O,/S!3^160>rl,!O!, + <-12,|,?5,{1,4}=dl,{3,4}:N,@-3,-12,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenthion;MW:278.33;EXA:- +CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,4:/S! +<30,!2,O!,P,//S,/O!2^160>rl,!O!, + |,?5,3=?6,{2,5,7,9}=dl,{4,5,6}:N,7:/_,-2:/?O!+O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:- +CAT:pesticide;EN:EPN;MW:323.303;EXA:- +: +<30,!2,O!,P,//S,/Ph^170,!,O,!Ph,-3:/NO2 +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Anilofos;MW:367.9;EXA:- +: +<-30,!O!,P,//S,/O!^160,!,S,!2,?O!,N,/?!,!Ph,-3:/Cl +; +%------------------------------------------------------------------------------ +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: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: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,!,S,!,/Ph,!,//O,!,O,!2 +<-30,!O!,P,//S,/O!^160,!O!,|,Ph,{2,4}:N,5:/!,3:/O!2 +; +%------------------------------------------------------------------------------ +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:Chlorfenvinphos;MW:359.58;EXA:- +: +<30,!2,O!,P,//O,/O!2^160>rl,!O!,/Ph+({2,4}:/Cl)`1,!!,!Cl +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- +: +<-30,!O!,P,//S,/O!^160,!,O,!Ph,{-5,-3}:N,-2:/_,-4:/N?2+!2 +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:- +: +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/CN +; +%------------------------------------------------------------------------------ +CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- +: +<30,!2,O!,P,//S,/O!2^160>rl,!,O,!Ph,{-5,-3}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:- : -<30,Ph,6:/Cl,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,6:/Cl,@3,\,/?!,!,//O,!O!,/CN,!Ph,-4:/O+!Ph>rl ; %------------------------------------------------------------------------------ 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 +<-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_,@3,\,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:- +CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:1 : -<30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,|,Ph,4:/??! +<30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phthalide;MW:271.9;EXA:- +CAT:pesticide;EN:Phthalide;MW:271.9;EXA:1 : <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:/_ +<30,!4,O!2,N,/Ph+({-1,-5}:/!)`1,!,?O!2,Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:- +CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:1 : -<30,Ph,{4,6}:N,1:/_,@3,\,O,!,SOO,!,N,?!,2:/!3,@5,\,NH,!2 +<30,Ph,{4,6}:N,1:/_,@3,\,O!,S?O?O,!,N?!,2:/!3,5:/NH!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:- +CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:1 : -<-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!,@4,\~dm,N,!,??! +<-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!,4://N+!??! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:- : -<30,Ph,1:/Cl,6:/F,@3,\,N,!?!,//O,!,O,!,@7,\,//O,-60,Ph +<30,Ph,1:/Cl,6:/F,@3,\,N,/?O!+Ph>rl,!?!,//O,!O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:- +CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:1 : -<30,Ph,{4,6}:N,1:/CF3,5:/O!?!,@3,\,O,!2,Ph,@-1,\,|,!!,!,O,!,1:/COO! +<30,Ph,{4,6}:N,1:/CF3,5:/O+!?!,@3,\,O!2,Ph,@-1,\,|,!!,!O!,1:/?O!+O! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:- +CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:1 : <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 + |,?5,{2,4}=dl,{1,3,5}:N,$9:/Ph+({4,6}:/Cl) ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:- +CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:1 : <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:- +CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:1 : -<30,Ph,@6,\,O,!,/F,!,F,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,@6,\,O!,/F,!,F,@3,\,/?!,!,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:- +CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:1 : -<30,Ph,2:/CF3,@3,\,//O,!,NH,!,Ph,-1:/O!?! +<30,Ph,2:/CF3,@3,\,//O,!NH!,Ph,-1:/O+!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:- +CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:1 : -<30,Ph,5:/Cl,1:/CF3,@4,\,NH,!,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,5:/Cl,1:/CF3,@4,\,NH!,/?!,!,//O,!O!,/CN,!Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:- +CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:1 : <30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O,@-4,\,!,!!!, @1,\,|,?5,3=?6,3=dr,1:N,{2,5}://O @@ -2014,42 +2085,32 @@ CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:- : -<30,Ph,{2,4}:/!,@3,\,N,!3,O,!3,@$7,\,//O,!2,Cl +<30,Ph,{2,4}:/!,@3,\,N,/?O!2+Cl`1,!3,O!3 ; %------------------------------------------------------------------------------ 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 +?6,1:N,@3,&5,{2,6}://O,{3,5}:/_,1:/Ph+({3,5}:/Cl) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propachlor;MW:211.689;EXA:- : -<30,Ph,@3,\,N,/?!,!,//O,!2,Cl +<30,Ph,@3,\,N,/?!,!,?O!2,Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Propazine;MW:229.7;EXA:- +CAT:pesticide;EN:Propazine;MW:229.7;EXA:1 : -<30,Ph,{2,4,6}:N,5:/Cl,{1,3}:/NH!?! +<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! +<30,Ph,{1,6}:/Cl,3:/NH!+?O!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:- +CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:1 : -<30,Ph,{1,5}:/Cl,@3,\,//O,!,NH,!,??,!,!!! +<30,Ph,{1,5}:/Cl,@3,\,//O,!NH!,??,!,!!! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:- @@ -2059,42 +2120,32 @@ CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:- : -<18,?5,2://O,3:*\^-12,!4,@4,\*,!,//O,!,O,!3 +<18,?5,2://O,3:*/!4^-12,4:/*!?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:- +CAT:pesticide;EN:Bromacil;MW:261.119;EXA:1 : <30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:/?!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Prometryn;MW:241.4;EXA:- : -<30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!?! +<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 +<30,Ph,@3,\,??,!NH!,?O!,/Br,!??! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:- : -<30,Ph,@3,\,!,Ph,{6,11}:/Br,7:/OH^-45,@7,30,//O,!,O,-60,?! +<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 +<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,-4^30:/OH,@-5,-30,Ph,{-3,-1}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:- @@ -2104,23 +2155,22 @@ CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:- : -<30,Ph,@3,\,!,//O,!,N,!?!,//O,!,O,!,@-5,\,|,Ph,{2,6}:/_ +<30,Ph,@3,\,!,?O!,N,/Ph+({-5,-1}:/_),!?!,?O,!O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:- : -<90,Ph,3=?6,7:N,10:O,8:/_,@7,\,//O,!,/Cl,!,Cl +<90,Ph,3=?6,7:N,10:O,8:/_,@7,\,?O!,?Cl,!Cl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:- +CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:1 : <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 +<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/Cl,!Cl,@3,\,?O!,O!2,Ph,-4:/O!+Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Penconazole;MW:284.184;EXA:- @@ -2133,90 +2183,59 @@ 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:- +CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:1 : -<30,!?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph +<30,Ph,{1,3}:/NO2,5:/CF3,2:/N?2+!4 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phosalone;MW:367.80;EXA:- +CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:1 : -<30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,|,?5,4=Ph,4=dr,1:N,2://O,3:O,8:/Cl +<30,Ph,3=?5,7:O,9:??,@6,\,O!,S?O?O,!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Phosmet;MW:317.32;EXA:- +CAT:pesticide;EN:Bensulide;MW:397.5;EXA:1 : -<-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,{2,5}://O -; -%------------------------------------------------------------------------------ -CAT:pesticide;EN:Phorate;MW:260.4;EXA:- -: -<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 +<30,!?!,O!,P,//S,/O+!?!^160>rl,!,S,!3,NH!,S?O?O,!Ph ; %------------------------------------------------------------------------------ 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! +<36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!,/CN^30,/Ph+(4:/Cl)^-30,!4 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Methoxychlor;MW:345.644;EXA:- : -<30,Ph,@3,\,!,Ph,{6,11}:/O!,7:/CCl3 +<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,! +<30,Ph,5:/!,3:/_,@4,\,N,/?!2+O!,!,?O!2,Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Mefenacet;MW:298.4;EXA:- : -<12,Ph,3=?5,9=dl,9:N,7:S,@8,\,O,!2,//O,!,N,?!,Ph +<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 +<18,?5,5=dl,{4,5}:N,3^65:/_,{1^12,3^-12}:/?O!+O!2,@4,-24,Ph,{-3,-1}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Mepronil;MW:269.3;EXA:- : -<30,Ph,2:/_,@3,\,//O,!,NH,!,|,Ph,5:/O!?! +<30,Ph,2:/_,@3,\,//O,!NH!,Ph,-2:/O+!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Molinate;MW:187.3;EXA:- +CAT:pesticide;EN:Molinate;MW:187.3;EXA:1 : -<47,?7,3:N,@3,\,//O,!,S,!2 +<47,?7,3:N,@3,\,?O!,S!2 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:- +CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,?!,@3,\,//O,!,O,!2, - |,?5,{3,5}=dl,2:O,@3,\,!,Ph +<-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:- @@ -2224,132 +2243,132 @@ 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:- +CAT:pesticide;EN:Halfenprox;MW:477.4;EXA:1 : -<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!2,Ph,@-2,\,O,60,Ph +<30,Ph,@6,\,O!,/F^35,/F^-35,!,Br,@3,\,!??!,O!2,Ph,-2:/O!+Ph>rl ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Paraquat;MW:257.16;EXA:- +CAT:pesticide;EN:Paraquat;MW:257.16;EXA:1 : -Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15, +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:- +CAT:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1 : -Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf +Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N,@4,&12~vf,@23,&12~vf ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:- +CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:1 : <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:- +CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1 : -<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<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 +<-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:- +CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:1 : -<30,Ph,2:/CN,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,//!O!,!,//O,!,O,! +<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 +<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,! +<-30,!,S,!,??,!,!!,N,!O!,//O,!NH! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Aldoxycarb;MW:222.3;EXA:- : -<30,!,//O,!,NH,!,O,!,N,!!,!,??,!,SOO,! +<30,!,//O,!NH!,O!,N,!!,!,??,!,S?O?O,! ; %------------------------------------------------------------------------------ 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 +<30,Ph,6:/CF3,@4,\,S?O?O,!,@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,!?! +<30,Ph,6:/_,@3,\,!?!,NH!,?O!,??,!NH!,?O!,O,!?! ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Imazalil;MW:297.2;EXA:- +CAT:pesticide;EN:Imazalil;MW:297.2;EXA:1 : -<-30,!2,O,!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl +<-30,!,/Ph+({4,6}:/Cl),!,O!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:- +CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:1 : -<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,1:N,3:NH,@2,\\,N,!,NO2 +<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 +<30,Ph,3=?5,{7,9}://O,8^55>lr:/!,@8,-30,!2,Ph,-2:/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 +<-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/?O!+O!, + @12,\,?O!,N,/?O!+O!,!Ph,-3:/O!+CF3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Oxamyl;MW:219.3;EXA:- : -<-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,! +<-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 +<30,Ph,{1,3}:/NO2,5:/S?O?O+!NH2,2:/N?2+!3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:- : -<30,Ph,5=Ph,@4,\,//O,!,O,!,NH,! +<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 +<-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 +<30,Ph,@4,\,??,!NH!,?O!,NH,!2,Ph,-1:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:- : -<90,Ph,4=Ph,2:N,10:/Cl,@7,\,O,!2,//O,!,O,!?,!5 +<90,Ph,4=Ph,2:N,10:/Cl,@7,\,O!2,?O!,O,!?,!5 ; %------------------------------------------------------------------------------ -CAT:pesticide;EN:Clotianidin;MW:249.673;EXA:- +CAT:pesticide;EN:Clotianidin;MW:249.673;EXA:1 : -<6,?5,{3,5}=dl,2:S,5:N,1:/Cl,@3,\,!,NH,!,/NH!,!!,N,!,NO2 +<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}:/_ +<30,?6,3=?6,5:O,{7,9,11}=dl,7:/_,@8,\,//O,!NH!,N,/??!,!,//O,!Ph,{-4,-3}:/_ ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Clomeprop;MW:324.2;EXA:- : -<30,Ph,{4,6}:/Cl,5:/_,@3,\,O,!?!,//O,!,NH,!,Ph +<30,Ph,{4,6}:/Cl,5:/_,@3,\,O,!?!,//O,!NH!,Ph ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Chloridazon;MW:221.6;EXA:- @@ -2359,37 +2378,37 @@ CAT:pesticide;EN:Chloridazon;MW:221.6;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Chloroxuron;MW:290.745;EXA:- : -<30,Ph,6:/Cl,@3,\,O,!,Ph,@-3,\,NH,!,//O,!,N,?! +<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:/_ +<18,?5,{2,5}=dl,{2,4}:N,1:/Cl,3:/CN,@4,\,S?O?O,!,N?!,5:/Ph+(4:/_) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Diuron;MW:233.1;EXA:- : -<30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?! +<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 +<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 +<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 +<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 +<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,??!,7:/Ph+(4:/F)^-30, ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:- @@ -2399,27 +2418,27 @@ CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:- %------------------------------------------------------------------------------ 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 +<30,?6,1:O,4:N,@4,\,?O!,!!`1,/Ph+(4:/Cl),!,|,Ph,{4,5}:/O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Silafluofen;MW:408.588;EXA:- : -<30,Ph,@5,\,O,!,Ph,-1:/F,@10,\,!3,Si,??,!,Ph,-3:/O!2 +<30,Ph,@5,\,O,!Ph,-1:/F,@10,\,!3,Si,??,!Ph,-3:/O!2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Di-allate;MW:270.212;EXA:- : -<-30,!?!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl +<-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:/_ +<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 +<30,Ph,1:N,6:/Cl,@3,\,!,<-12,|,?5,1:N,3:S,-4://N+!CN ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:- @@ -2429,22 +2448,22 @@ CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:- %------------------------------------------------------------------------------ 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 +<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,! +<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}:/_ +<30,Ph,6:/!,@3,\,//O,!NH!,N,/??!,!,//O,!Ph,{-4,-2}:/_ ; %------------------------------------------------------------------------------ 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 +<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:- @@ -2454,76 +2473,76 @@ CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Triflumuron;MW:358.701;EXA:- : -<30,Ph,4:/Cl,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,@5,\,O,!,CF3 +<30,Ph,4:/Cl,@3,\,//O,!NH!,//O,!NH!,Ph,-2:/O!+CF3 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Naproanilide;MW:291.35;EXA:- : -<30,Ph,4=Ph,@8,\,O,!?!,//O,!,NH,!,Ph +<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 +<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! +<30,Ph,@3,\,!O!,<12,|,?5,{2,5}=dl,{4,5}:N, + @4,12,Ph,-3:/Cl,||,@2,\,N,/O!,!?O,!O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pirimicarb;MW:238.291;EXA:- : -<30,Ph,{1,5}:N,{2,3}:/_,6:/N?!,@4,\,O,!,//O,!,N,?! +<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 +<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! +<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}:/_ +<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 +<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 +<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/_,@3,-15,O,!Ph, + @4,\,!!,N,!,O,!2,Ph,@-3,\,//O,-60,O,!4 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Phenmedipham;MW:300.32;EXA:- : -<30,Ph,5:/_,@3,\,NH,!,//O,!,O,!,Ph,@-4,\,NH,!,//O,!,O! +<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,!! +<30,?6,6=dl,{3,5}:N,{2,4}://O,6:/CF3, + 3:/Ph+(4:/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 +<6,?5,{2,5}=dl,{1,2}:N,4:S,5:/CF3,@3,\,O!,-60,?O!,N,/?!,!Ph,-3:/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 +<30,Ph,{2,4}:/F,@3,\,//O,!NH!,//O,!NH!,Ph,-1:/F,@-3,\,O,!Ph,-3:/CF3,-1:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fluridone;MW:329.3;EXA:- @@ -2534,79 +2553,79 @@ CAT:pesticide;EN:Fluridone;MW:329.3;EXA:- 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}:/_ + @8,\,O,!Ph,@-3,\,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 +<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 +<30,?6,@3,\,NH!,?O!,<-24,|,?5,1:N,3:S,2://O,5:/_,4:/Ph+(4:/Cl) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pencycuron;MW:328.84;EXA:- : -<30,Ph,6:/Cl,@3,\,!,N,/?5,!,//O,!,NH,!,Ph +<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! +<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 +<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 +<30,Ph,5:N,4:/Cl,@3,\,//O,!NH!,Ph,-1:/Ph+(4:/Cl) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:- : -Ph,3=?5,9=dl,7:S,9:N,@8,\,N,?!,//O,!,NH,! +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}:/_ +<30,Ph,2:/_,1:/O!,@3,\,//O,!NH!,N,/??!,!,//O,!Ph,{-4,-2}:/_ ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Monolinuron;MW:214.6;EXA:- : -<30,Ph,6:/Cl,@3,\,NH,!,//O,!,N,?!,O,! +<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 +<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,! +<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 + @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,! +<30,Ph,1:/NH2,@4,\,S?O?O,!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 +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,?5,{1,3}=dl,2:N,5:S ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:- @@ -2616,12 +2635,12 @@ CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,{-5,-1}:N ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Levamisole;MW:204.29;EXA:- : -?5,3=?5,6=dl,2:S,{4,6}:N,@7,\,Ph +?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:- @@ -2631,39 +2650,39 @@ CAT:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,-1:N ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:- : <30,Ph,{3,2--7}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_, - @1,\,|,?6,{1,4}:N,4:/_ + 1:/?6+(1:N)+(4:N?) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,{-5,-1}:N,-4:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- : -<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +<30,Ph,{1,5}:N,{2,6}:/NH2,3:/!Ph+({4,5,6}:/O!) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- : <30,Ph,{3,2--7}=?6,9=dl,7:N,11:O, - 6:/F,9:/COOH,10://O,13:/_,@1,\,|,?6,{1,4}:N,4:/_ + 6:/F,9:/COOH,10://O,13:/_,1:/?6+(1:N)+(4:N?) ; %------------------------------------------------------------------------------ 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 +<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:- : -<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/! +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,1:/?6+(1:N)+(4:N?2) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- @@ -2679,7 +2698,7 @@ CAT:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,Ph,{2,4}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- @@ -2690,38 +2709,37 @@ CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!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 +<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,7:/Ph+(4:/F) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Difloxacin;MW:399.398;EXA:- : -<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/_, - ||,@7,\,Ph,-3:/F +<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,7:/Ph+(4:/F),1:/?6+(1:N)+(4:N?) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!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 +<30,Ph,1:/NH2,@4,\,S?O?O,!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! +<30,Ph,1:/NH2,@4,\,S?O?O,!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:/_ +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,|,?5,{2,5}=dl,4:O,5:N,3:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- @@ -2731,7 +2749,7 @@ CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Oxibendazole;MW:249.27;EXA:- : -<30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3,@8,\,NH,!,COOH +<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:- @@ -2741,22 +2759,22 @@ CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,!,Ph +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,//O,!Ph ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Ethopabate;MW:237.255;EXA:- : -<30,Ph,1:/NHCO!,3:/O!2,4:/COO! +<30,Ph,1:/NH!+?O!,3:/O!2,4:/?O!+O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:- : -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/O! +<30,Ph,1:/NH2,@4,\,S?O?O,!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 +<30,Ph,1:/NH2,@4,\,S?O?O,!NH!,Ph,-4=Ph,{-5,-2}:N ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- @@ -2766,7 +2784,7 @@ CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:- : -<30,Ph,-4=?5,9=dl,7:NH,9:N,@1,\,O,!,Ph,@8,\,NH,!,COO! +<30,Ph,-4=?5,9=dl,7:NH,9:N,@1,\,O,!Ph,8:/NH!+?O!+O! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- @@ -2776,70 +2794,70 @@ CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- %------------------------------------------------------------------------------ 34;CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:- : -<30,Ph,@1,\,NH,!,//O,!,@4,\,SOO,!,NH,!,|,Ph,4:/NO2 +<30,Ph,@1,\,NH!,?O!,@4,\,S?O?O,!NH!,Ph,-3:/NO2 ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:- : -<30,?6,3=dl,2:S,4:N,@3,\,NH,!,|,Ph,{2,6}:/_ +<30,?6,3=dl,2:S,4:N,@3,\,NH!,Ph,{-5,-1}:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Famphur;MW:325.3;EXA:- : -<-30,!,O,!,P,//S,/O!^160,!,O,!,Ph,@-3,\,SOO,!,N!,! +<-30,!O!,P,//S,/O!^160,!,O,!Ph,-3:/S?O?O!+N?! ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Lincomycin;MW:406.54;EXA:1 : <6,?5,5:N,5:*/_,2:*/!2, - @3,\*,//O,!,NH,!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,@8,-30,/_,60,OH + @3,\*,//O,!NH!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,8:/?!+OH^-30>lr ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- : -<18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2 +<18,?5,{2,5}=dl,2:N,4:S,3:/NH!+?O!,5:/NO2 ; %------------------------------------------------------------------------------ -CAT:antibacterial;EN:Chlorsulron;MW:357.77;EXA:- +CAT:antibacterial;EN:Chlorsulon;MW:380.66;EXA:- : -<30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl +<30,Ph,6:/NH2,{1,3}:/S?O?O+!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 +<30,Ph,1:/S?O?O!,@4,\,/OH,!,/!F,!NH!,?O!,/Cl,!Cl ; %------------------------------------------------------------------------------ -CAT:antibacterial;EN:Thiamphenicol;MW:355;EXA:- +CAT:antibacterial;EN:Thiamphenicol;MW:356.22;EXA:- : -<30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl +<30,Ph,1:/S?O?O!,@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:/??! +<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 +<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!Ph,{-4,-2}:/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, + ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,?O!,OH, 3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O, 32:*/H^60,10:/_,{12,31,37'}:*/_,27://_,28:/OH,{3,29}:/*OH ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 : -<-30,#1,!12,{1,3,12}=zf,7=wf,60,60,Ph,@-3,\,O,!,Ph,@-4,\,O,!,Ph,@-3,\,&1, +<-30,#1,!12,{1,3,12}=zf,7=wf,60,60,Ph,@-3,\,O,!Ph,@-4,\,O,!Ph,@-3,\,&1, @7,&26,@$1,60,60,NH,60,-60,Ph,@-1,\,Ph,@-2,&4,##, {36,3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180,7'^-60,10'^60,14'^60,35^-60}:*/H, {41,43,46}:/OH,{14,35'}:*/OH,{17,34^15}:/Cl,38^180:*/COOH, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, + @10,*\^-60,60,?O!,NH2,@13,*\,NH!,?O!,/??!,*/H^60,!~zf,NH!, @23,\,O,!~zf,|,?6`.7,2:O,3^10:*/!OH,{4',5}:*/OH, @-1,\*,O,!~wb,|,?6`.7,6:O,{3'^35,5}:*/_,3^-35:/NH2,4:/*OH, ; 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