diff options
author | Karl Berry <karl@freefriends.org> | 2021-08-01 20:35:25 +0000 |
---|---|---|
committer | Karl Berry <karl@freefriends.org> | 2021-08-01 20:35:25 +0000 |
commit | af3187cf86fe62cdec47ece509939d9be3a95016 (patch) | |
tree | 324cf818c01014cafb85566c827ab48578ecce63 | |
parent | 07a6550aa7f741c870ad36d20f966bc13b0772c1 (diff) |
mcf2graph (1aug21)
git-svn-id: svn://tug.org/texlive/trunk@60133 c570f23f-e606-0410-a88d-b1316a301751
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 14 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 2 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf | 794 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 8 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 320334 -> 309948 bytes | |||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 4 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 49 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 383107 -> 381018 bytes | |||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 79 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 184371 -> 183875 bytes | |||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 4 | ||||
-rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 46 |
12 files changed, 434 insertions, 566 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index fcde9811d39..ebd3e9395da 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,18 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2021-07-18 + Changelog of mcf2graph software package by Akira Yamaji 2021-08-01 ******************************************************************************* +[ver. 4.70 / 2021-08-01] + -change syntax of @(x,y) + @(x,y) : Move (x,y) from current position + @$(x,y) : Move (x,y) from origin(@1) + -add bond type for glycan + arc_lb : arc left > bottom + arc_br : arc bottom > right + arc_lbr : arc left > bottom > right + arc_ltr : arc left > top > right + -update mcf_data_base.mcf + -update MCF manual,example + [ver. 4.69 / 2021-07-18] -add bond type wf_r,wb_r,bd_r for steric ring -update mcf_data_base.mcf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index c6252c7f5c7..80a6d640ac8 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/README +++ b/Master/texmf-dist/doc/metapost/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST Author : Akira Yamaji - version : 4.69 2021-07-18 + version : 4.70 2021-08-01 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf index 3b561412035..848ad6470d7 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.07.18 +% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.08.01 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out @@ -43,7 +43,7 @@ Cat:biological;EN:L-Valine;MW:117.15;EXA:- + <30,NH2,!~wb,/?!,!,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:L-Leucine;MW:131.16;EXA:- +Cat:biological;EN:L-Leucine;MW:131.16;EXA:1 + <30,NH2,!~wb,/'(!,?!),!,COOH +------------------------------------------------------------------------------ @@ -75,7 +75,7 @@ Cat:biological;EN:L-Tyrosine;MW:181.19;EXA:- + <30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:L-Triptophan;MW:204.21;EXA:1 +Cat:biological;EN:L-Triptophan;MW:204.21;EXA:- + <30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH +------------------------------------------------------------------------------ @@ -112,129 +112,185 @@ Cat:biological;EN:L-Hystidine;MW:155.16;EXA:- <30,NH2,!~wb,!,COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH +------------------------------------------------------------------------------ %============================================================================== -Cat:biological;EN:Citrate;MW:192.12;EXA:3 +Cat:biological;EN:L-DOPA;MW:197.19;EXA:- ++ +<30,NH2,!~wb,!,COOH,@2,\,!,Ph,{-3,-4}:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Ornithine;MW:132.16;EXA:- ++ +<30,NH2,!~wb,/'(!3,NH2),!,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Citrulline;MW:175.2;EXA:- ++ +<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:GABA;MW:103.12;EXA:- ++ +<30,NH2,!4,COOH ++------------------------------------------------------------------------------ +%============================================================================== +Cat:biological;EN:Citrate;MW:192.12;EXA:- + <30,COOH,!,!2`1.2,!,COOH,@-4`1,\,COOH,4:/OH +------------------------------------------------------------------------------ -Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:3 +Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:- + <30,COOH,!2,!~dr,!,COOH,@-4`1,\,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:Isocitrate;MW:192.12;EXA:3 +Cat:biological;EN:Isocitrate;MW:192.12;EXA:- + <30,COOH,!4,COOH,@-3,\`1,COOH,4:/OH +------------------------------------------------------------------------------ -Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:3 +Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:- + <30,COOH,!,!2`1.2,//O,!,COOH,@-4,\`1,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:3 +Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:- + <30,COOH,!3,//O,!,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:Succinate;MW:118.09;EXA:3 +Cat:biological;EN:Succinate;MW:118.09;EXA:- + <30,COOH,!3,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:Fumarate;MW:116.07;EXA:3 +Cat:biological;EN:Fumarate;MW:116.07;EXA:- + <30,COOH,!,!~dr,!,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:L-Malate;MW:132.07;EXA:3 +Cat:biological;EN:L-Malate;MW:132.07;EXA:- + <30,COOH,!3,COOH,3:/OH +------------------------------------------------------------------------------ -Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:3 +Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:- + <30,COOH,!,//O,!2,COOH +------------------------------------------------------------------------------ %============================================================================== -Cat:biological;EN:Glucose;MW:180.16;EXA:- +Cat:biological;EN:Glucose 1;MW:180.16;EXA:1 + <30,?6,5:O,2:*/OH,{1,3}:/*OH,4:*/*OH,6:*/!OH +------------------------------------------------------------------------------ -Cat:biological;EN:Glucose;MW:180.16;EXA:- +Cat:biological;EN:Glucose 2;MW:180.16;EXA:1 + <-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H +------------------------------------------------------------------------------ -Cat:biological;EN:Fructose;MW:180.16;EXA:- +Cat:biological;EN:D-Glucose;MW:180.16;EXA:1 ++ +hexose_hp,{1^$-90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ++------------------------------------------------------------------------------ +Cat:biological;EN:Fructose 1;MW:180.16;EXA:1 + <30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH +------------------------------------------------------------------------------ -Cat:biological;EN:Fructose;MW:180.16;EXA:- +Cat:biological;EN:Fructose 2;MW:180.16;EXA:1 + <-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,2:/*OH,3:*/OH,4:/*!OH +------------------------------------------------------------------------------ -Cat:biological;EN:Glucose(1);MW:180.16;EXA:1 +Cat:biological;EN:D-Fluctose;MW:180.16;EXA:1 + -#1,-60~wf_r,75~bd_r,-30~wb_r,130,O,75,&1,##, -{1^$-160,2^$175,3^$-60}:/OH`-.5,4:*/*OH`-.5,6:/!OH^$90`-.5 +Pyranose_hp,1^$-90:/OH,{2^$-90,3^$90}:/OH`-.45,{1^$90,4^$-90}:/!OH`-.45 +------------------------------------------------------------------------------ -Cat:biological;EN:Glucose(2);MW:180.16;EXA:1 +Cat:biological;EN:D-Galactose;MW:180.16;EXA:1 + -#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, - {1^$-90,2^$90,3^$-90,4^$90}:/OH`-.5,6^$90:/!OH`-.5 +hexose_hp,{1^$90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 +------------------------------------------------------------------------------ -Cat:biological;EN:Fluctose;MW:180.16;EXA:- +Cat:biological;EN:D-Mannose;MW:180.16;EXA:1 + -#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##, - 1^$-90:/OH,{2^$-90,3^$90}:/OH`-.45,{1^$90,4^$90}:/!OH`-.45 +hexose_hp,{1^$-90,2^$90,3^$90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 +------------------------------------------------------------------------------ -%============================================================================== -Cat:biological;EN:Geraniol;MW:154.25;EXA:1 +Cat:biological;EN:L-Fucose;MW:164.16;EXA:1 + -<30,!8,OH,{2,6}=dr,{2,6}:/_ +hexose_hp,{1^$-90,,2^$-90,3^$90,4^$90}:/OH`-.5,6^$-90:/_`.5 +------------------------------------------------------------------------------ -Cat:biological;EN:Limonene;MW:136.24;EXA:1 +Cat:biological;EN:D-Ribose;MW:150.13;EXA:1 + -<30,?6,2=dl,2:/_,@5,*\,/_,!! +Pyranose_hp,{2^$-90,3^$-90,4^$90}:/OH`-.45,1^$90:/!OH`-.45 +------------------------------------------------------------------------------ -Cat:biological;EN:l-Menthol;MW:156.27;EXA:1 +Cat:biological;EN:D-Deoxyribose;MW:134.13;EXA:1 + -<30,?6,2:/*?!,5:*/_,3:*/OH +Pyranose_hp,{2^$-90,4^$90}:/OH`-.45,1^$90:/!OH`-.45 +------------------------------------------------------------------------------ -Cat:biological;EN:Allicin;MW:162.28;EXA:1 +Cat:biological;EN:D-Glucosamine;MW:179.17;EXA:1 + -<-30,!!,!2,SO,!,S,!2,!! +hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90:/NH2,6^$90:/!OH`-.5 ++------------------------------------------------------------------------------ +Cat:biological;EN:N-acetyl-glucosamine;MW:221.21;EXA:- ++ +hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90>lr:/NHCO!,6^$90:/!OH`-.5 ++------------------------------------------------------------------------------ +Cat:biological;EN:Glucuronic acid;MW:194.14;EXA:1 ++ +hexose_hp,{1^$-90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/COOH`-.5 ++------------------------------------------------------------------------------ +Cat:biological;EN:Maltose;MW:342.3;EXA:1 ++ +hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, + @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, + |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ++------------------------------------------------------------------------------ +Cat:biological;EN:Sucrose;MW:342.3;EXA:1 ++ +hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, + @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, + |,#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##, + {2^$-90,3^$90}:/OH`-.45,{1^$90,4^$-90}:/!OH`-.45 ++------------------------------------------------------------------------------ +Cat:biological;EN:Lactose;MW:342.3;EXA:1 ++ +hexose_hp,{1^$90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, + @4,$0~arc_ltr,O,$0~arc_lbr, + |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5, ++------------------------------------------------------------------------------ +Cat:biological;EN:Cellobiose;MW:342.3;EXA:1 ++ +hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, + @4,$0~arc_lbr,O,$0~arc_ltr, + |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ++------------------------------------------------------------------------------ +Cat:biological;EN:Trehalose;MW:342.3;EXA:1 ++ +hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, + @4,@(1,0),|,hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, + ||,@4,$-37~arc_lb`3.25,O,&10~arc_br +------------------------------------------------------------------------------ %============================================================================== -Cat:synthetic;EN:Benzene;MW:78.11;EXA:3 +Cat:biological;EN:Geraniol;MW:154.25;EXA:1 + -<30,Ph +<30,!8,OH,{2,6}=dr,{2,6}:/_ +------------------------------------------------------------------------------ -Cat:synthetic;EN:Phenol;MW:94.11;EXA:3 +Cat:biological;EN:Limonene;MW:136.24;EXA:1 + -<30,Ph,3:/OH +<30,?6,2=dl,2:/_,@5,*\,/_,!! +------------------------------------------------------------------------------ -Cat:synthetic;EN:Aniline;MW:93.13;EXA:3 +Cat:biological;EN:l-Menthol;MW:156.27;EXA:1 + -<30,Ph,3:/NH2 +<30,?6,2:/*?!,5:*/_,3:*/OH +------------------------------------------------------------------------------ -Cat:synthetic;EN:Picric acid;MW:229.10;EXA:3 +Cat:biological;EN:Allicin;MW:162.28;EXA:1 + -<30,Ph,{1,3,5}:/NO2,2:/OH +<-30,!!,!2,SO,!,S,!2,!! +------------------------------------------------------------------------------ -Cat:biological;EN:Benzoic acid;MW:122.12;EXA:3 +Cat:biological;EN:Benzoic acid;MW:122.12;EXA:- + <30,Ph,3:/COOH +------------------------------------------------------------------------------ -Cat:biological;EN:Gallic acid;MW:170.12;EXA:3 +Cat:biological;EN:Gallic acid;MW:170.12;EXA:- + <30,Ph,3:/COOH,{1,5,6}:/OH +------------------------------------------------------------------------------ -Cat:biological;EN:Salicylic acid;MW:138.12;EXA:3 +Cat:biological;EN:Salicylic acid;MW:138.12;EXA:- + <30,Ph,3:/COOH,4:/OH +------------------------------------------------------------------------------ -Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:3 +Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:- + <30,Ph,@3,\,!!,!,COOH +------------------------------------------------------------------------------ -Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:3 +Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- + <30,Ph,@3,\,!!,!,CHO +------------------------------------------------------------------------------ -Cat:biological;EN:Caffeic acid;MW:180.16;EXA:3 +Cat:biological;EN:Caffeic acid;MW:180.16;EXA:1 + <30,Ph,{1,6}:/OH,@3,\,!!,!,COOH +------------------------------------------------------------------------------ @@ -242,7 +298,6 @@ Cat:biological;EN:Vanillin;MW:152.15;EXA:1 + <30,Ph,2:/OH,3:/O!,5:/CHO +------------------------------------------------------------------------------ -%============================================================================== Cat:biological;EN:Stearic acid;MW:284.48;EXA:1 + <30,!17,COOH @@ -255,7 +310,6 @@ Cat:biological;EN:Sphingosine;MW:299.50;EXA:1 + <30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 +------------------------------------------------------------------------------ -%============================================================================== Cat:biological;EN:Tocopherol;MW:430.717;EXA:1 + <30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ @@ -284,7 +338,7 @@ Cat:biological;EN:Capsaicin;MW:305.418;EXA:1 Cat:biological;EN:Thiamine;MW:300.81;EXA:1 + <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, - @-3,\,!2,OH,8:p_^72,@(6.7,1.5),Cl,n_^15 + @-3,\,!2,OH,8:p_^72,@8,@(3.5,1.5),Cl,n_^15 +------------------------------------------------------------------------------ Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1 + @@ -310,308 +364,282 @@ Cat:biological;EN:Glutathione;MW:307.33;EXA:1 + <-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH +------------------------------------------------------------------------------ -%============================================================================== -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:3 -+ -<30,Ph,3=Ph1 -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Anthracene;MW:178.23;EXA:3 -+ -<30,Ph,3=Ph1,6=Ph1 -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:3 -+ -<30,Ph,4=Ph1,6=Ph1 -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:3 -+ -<30,Ph,6=Ph1,3=Ph1,-3=Ph1 -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Chrysene;MW:228.3;EXA:3 -+ -<30,Ph2,6=Ph1,4=Ph1,-4=Ph1 -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Pyrene;MW:202.25;EXA:3 -+ -<30,Ph2,6=Ph1,4=Ph1,(16,7)=?6[3],-2=dl -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1 -+ -<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],@-4,&6, - {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl -+------------------------------------------------------------------------------ -%============================================================================== -Cat:synthetic;EN:12-Crown-4;MW:176.21;EXA:3 +Cat:biological;EN:Trenbolone;MW:270.37;EXA:1 + -<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1 +<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60 +------------------------------------------------------------------------------ -Cat:synthetic;EN:15-Crown-5;MW:220.26;EXA:3 +Cat:biological;EN:Luciferin;MW:280.33;EXA:1 + -<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1 +<30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH +------------------------------------------------------------------------------ -Cat:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 +Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 + -<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1 +<-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, + {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, + {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, + @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ +------------------------------------------------------------------------------ %============================================================================== -Cat:synthetic;EN:Porphyrin;MW:310.4;EXA:1 -+ -<9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, - {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Sulflower;MW:448.69;EXA:1 +Cat:biological;EN:Flavone;MW:222.24;EXA:1 + -<67.5,?8,{1,3,5,7}=?5,@11,30`1.15,&12,@14,30`1.15,&15, - @17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, - {10,13,16,19,21,22,23,24}:S -+------------------------------------------------------------------------------ -Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1 -+ -<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH) +<30,Ph,3=?6,9=dl,10:O,7://O,9:/Ph, +------------------------------------------------------------------------------ -Cat:synthetic;EN:Melamine;MW:126.12;EXA:1 +Cat:biological;EN:Isoflavone;MW:222.24;EXA:1 + -<30,Ph,{2,4,6}:N,{1,3,5}:/NH2 +<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph, +------------------------------------------------------------------------------ -%============================================================================== -Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 +Cat:biological;EN:Flavanone;MW:224.25;EXA:1 + -<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph +<30,Ph,3=?6,10:O,7://O,8:/OH,9:/Ph, +------------------------------------------------------------------------------ -Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA:1 +Cat:biological;EN:Flavonol;MW:238.24;EXA:1 + -<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@(4.2,1.5),Cl,n_^15 +<30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph, +------------------------------------------------------------------------------ -Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1 +Cat:biological;EN:Cianidanol;MW:290.27;EXA:1 + -<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 +<30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,13,14}:/OH,9:/*OH +------------------------------------------------------------------------------ -Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 +Cat:biological;EN:Quercetin;MW:302.24;EXA:1 + -<30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O +<30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH +------------------------------------------------------------------------------ %============================================================================== -Cat:pesticide;EN:Atrazine;MW:215.7;EXA:1 +Cat:biological;EN:Limonin;MW:470.518;EXA:1 + -<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?! +<30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O, + {3,12,21}://O,{4~wf^60,8~zf^60}:/_,18:??,{1^60,5^180,16^60}:/*H, + @14,\*,|,?5,{1,4}=dl,3:O +------------------------------------------------------------------------------ -Cat:pesticide;EN:BHC;MW:290.83;EXA:1 +Cat:biological;EN:Cromolyn;MW:468.37;EXA:1 + -<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl +<30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH, + @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH +------------------------------------------------------------------------------ -Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1 +Cat:biological;EN:Emetine;MW:480.649;EXA:1 + -<30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H, + @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Endrin;MW:380.91;EXA:1 +Cat:biological;EN:Acronycine;MW:321.376;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,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:?? +------------------------------------------------------------------------------ -Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:1 +Cat:biological;EN:Piperine;MW:285.343;EXA:1 + -<-30,?3,2^-35:*/_,2^35:/*_, - @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N +------------------------------------------------------------------------------ -Cat:pesticide;EN:Cafenstrole;MW:350.4;EXA:1 +Cat:biological;EN:Febrifugine;MW:301.346;EXA:1 + -<30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 +<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH +------------------------------------------------------------------------------ -Cat:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:1 +Cat:biological;EN:Mitomycine C;MW:334.332;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,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N, + 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Carboxin;MW:235.301;EXA:1 +Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 + -<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph +<0,?5,{2,5}:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O, + @10,\*,Ph,{-2,-3,-4}:/O!,13:/*OH,{11~wf^-60,12~zf^60}:/H +------------------------------------------------------------------------------ -Cat:pesticide;EN:Clomazone;MW:239.7;EXA:1 +Cat:biological;EN:Warfarin;MW:308.333;EXA:1 + -<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O +<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:1 +Cat:biological;EN:Genistein;MW:270.24;EXA:1 + -<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph +<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH +------------------------------------------------------------------------------ -Cat:pesticide;EN:Paraquat;MW:257.16;EXA:1 +Cat:biological;EN:Baicalein;MW:270.24;EXA:1 + -Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@(5,1),Cl,n_^15,@(-0.5,1),Cl,n_^15 +<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph +------------------------------------------------------------------------------ -Cat:pesticide;EN:Picolinafen;MW:376.331;EXA:1 +Cat:biological;EN:Reserpine;MW:608.688;EXA:1 + -<30,Ph,5:/CF3,@3,\,O,!,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F +<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H, + @20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr +------------------------------------------------------------------------------ -Cat:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1 +Cat:biological;EN:Rotenone;MW:394.423;EXA:1 + -<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F +<-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr, + {2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Quitozene;MW:295.3;EXA:1 +Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1 + -<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 +<30,?3,{3^35~wf,3^-35~zf}:/_,@1,*\,!!,?!, + @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl +------------------------------------------------------------------------------ -Cat:pesticide;EN:Bitertanol;MW:337.4;EXA:1 +Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1 + -<30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N +<30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Bifenox;MW:342.14;EXA:1 +Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 + -<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 +?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:*/OCO!>rl,12:/*OCO!^-15>lr +------------------------------------------------------------------------------ -Cat:pesticide;EN:Simeconazole;MW:293.417;EXA:1 +Cat:biological;EN:Mevastatin;MW:390.52;EXA:1 + -<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,/_,/_^60,!,@7,-30,Ph,-3:/F +<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_, + @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,@5,\*,O,60,//O,!,*/_,!2 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenamidone;MW:311.403;EXA:1 +Cat:biological;EN:Sesamine;MW:354.35;EXA:1 + -<18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph +<54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenpyroximate;MW:421.49;EXA:1 +Cat:biological;EN:Morphine;MW:285.343;EXA:1 + -<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/Me,@3,\^-15,O,!,Ph, - @4,\,!~dr,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 +<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb, + @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH +------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorsulron;MW:380.648;EXA:1 +Cat:biological;EN:Quinine;MW:324.424;EXA:1 + -<30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl +<30,Ph,3=Ph,7:N,6:/O!, + @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb +------------------------------------------------------------------------------ -Cat:pesticide;EN:Enrofloxacin;MW:359.401;EXA:1 +Cat:biological;EN:Atoropin;MW:289.375;EXA:1 + -<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:N,4:/! +<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv +------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:1 +Cat:biological;EN:Colchicine;MW:399.443;EXA:1 + -<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 +<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Fipronil;MW:437.2;EXA:1 +Cat:biological;EN:Lycorine;MW:287.315;EXA:1 + -<30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, - @-2,\,S,//O,!,CF3 +<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O, + 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH +------------------------------------------------------------------------------ -Cat:pesticide;EN:Flumequine;MW:261.225;EXA:1 +Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1 + -<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ +<18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!,COOH +------------------------------------------------------------------------------ -Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:1 +Cat:biological;EN:illudin S;MW:264.3;EXA:1 + -<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2) +<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, + {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1 +Cat:biological;EN:Muscarine;MW:174.26;EXA:1 + -<30,Ph,@3,\,/COO!,!~dr,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ +<18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:1 +Cat:biological;EN:Psilocybin;MW:284.248;EXA:1 + -<30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2 +<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oryzalin;MW:346.4;EXA:1 +Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 + -<30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 +#1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, + @10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##, + @9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxadiazon;MW:345.2;EXA:1 +Cat:biological;EN:Aflatoxin B1;MW:312.27;EXA:1 + -<30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, + 2:/O!,{8,11}://O,{15^-54,16^54}:*/H +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxadixyl;MW:278.3;EXA:1 +%============================================================================== +Cat:synthetic;EN:Benzene;MW:78.11;EXA:- + -<30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O +<30,Ph +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxyfluorfen;MW:361.701;EXA:1 +Cat:synthetic;EN:Phenol;MW:94.11;EXA:- + -<30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 +<30,Ph,3:/OH +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1 +Cat:synthetic;EN:Aniline;MW:93.13;EXA:- + -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +<30,Ph,3:/NH2 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1 +Cat:synthetic;EN:Picric acid;MW:229.10;EXA:- + -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +<30,Ph,{1,3,5}:/NO2,2:/OH +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:1 +Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1 + -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! +<30,Ph,{1,2,3,4,5,6}:/Ph +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1 +Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:- + -<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ +<30,Ph,3=Ph1 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Thiamethoxam;MW:291.71;EXA:1 +Cat:synthetic;EN:Anthracene;MW:178.23;EXA:- + -<30,?6,4:N,2:O,6:N!,5://'(N,!,NO2),@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl +<30,Ph,3=Ph1,6=Ph1 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Thiamphenicol;MW:355;EXA:1 +Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:- + -<30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl +<30,Ph,4=Ph1,6=Ph1 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyridaphenthion;MW:340.334;EXA:1 +Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:- + -<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph +<30,Ph,6=Ph1,3=Ph1,-3=Ph1 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Permethrin;MW:391.288;EXA:1 +Cat:synthetic;EN:Chrysene;MW:228.3;EXA:- + -<-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl),@3,\,//O,!,O,!2,|,Ph,@3,\,O,-60,Ph +<30,Ph2,6=Ph1,4=Ph1,-4=Ph1 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Isoprothiolane;MW:290.392;EXA:1 +Cat:synthetic;EN:Pyrene;MW:202.25;EXA:- + -<-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?! +<30,Ph2,6=Ph1,4=Ph1,(16,7)=?6[3],-2=dl +------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1 +Cat:synthetic;EN:Kekulene;MW:600.7;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 +<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],@-4,&6, + {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl +------------------------------------------------------------------------------ -Cat:pesticide;EN:Tetraconazole;MW:372.145;EXA:1 +%============================================================================== +Cat:synthetic;EN:12-Crown-4;MW:176.21;EXA:- + -<-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl +<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:1 +Cat:synthetic;EN:15-Crown-5;MW:220.26;EXA:- + -<26,?7,7=?6[13],@11,208~wf`1.45,&8~wb,10=dl,{3,5}:O,4:S,4://O, - {8,9,10,11,12^-210,12^-150}:/Cl +<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1 +Cat:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 + -<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1 +------------------------------------------------------------------------------ %============================================================================== -Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:1 +Cat:synthetic;EN:Porphyrin;MW:310.4;EXA:1 + -<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +<9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, + {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:1 +Cat:synthetic;EN:Sulflower;MW:448.69;EXA:1 + -<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl +<67.5,?8,{1,3,5,7}=?5,@11,30`1.15,&12,@14,30`1.15,&15, + @17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, + {10,13,16,19,21,22,23,24}:S +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:1 +Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1 + -<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3--5}:/O! +<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH) +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1 +Cat:synthetic;EN:Melamine;MW:126.12;EXA:1 + -<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH +<30,Ph,{2,4,6}:N,{1,3,5}:/NH2 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1 +%============================================================================== +Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 + -<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, - @1,\,|,?6,@2,-200`1.1,&5,{1,4}:N,4:*/_ +<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph +------------------------------------------------------------------------------ -Cat:pesticide;EN:Marbofloxacin;MW:362.361;EXA:1 +Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA: + -<30,Ph,3=?6,9=dl,(2,7)=?6[4],6:/F,7:N,11:O,9:/COOH,10://O,13:N!, - @1,\,|,?6,1:N,4:N! +<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@2,@(3.5,1.5),Cl,n_^15 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1 +Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1 + -<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,11:O,6:/F,9:/COOH,10://O,13:/_, - @1,\,|,?6,{1,4}:N,4:/_ +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1 +Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 + -<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! +<30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O +------------------------------------------------------------------------------ %============================================================================== Cat:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1 @@ -705,7 +733,7 @@ Cat:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2 +------------------------------------------------------------------------------ -Cat:antibiotics;EN:DihydroStreptmycin;MW:583.574;EXA:1 +Cat:antibiotics;EN:DihydroStreptmycin;MW:583.574;EXA:- + <54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, @@ -818,191 +846,11 @@ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1 -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! +------------------------------------------------------------------------------ %============================================================================== -Cat:biological;EN:Trenbolone;MW:270.37;EXA:1 -+ -<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60 -+------------------------------------------------------------------------------ -Cat:biological;EN:Luciferin;MW:280.33;EXA:1 -+ -<30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH -+------------------------------------------------------------------------------ -Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 -+ -<-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, - {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, - {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, - @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ -+------------------------------------------------------------------------------ -%============================================================================== -Cat:biological;EN:Flavone;MW:222.24;EXA:3 -+ -<30,Ph,3=?6,9=dl,10:O,7://O,9:/Ph, -+------------------------------------------------------------------------------ -Cat:biological;EN:Isoflavone;MW:222.24;EXA:3 -+ -<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph, -+------------------------------------------------------------------------------ -Cat:biological;EN:Flavanone;MW:224.25;EXA:3 -+ -<30,Ph,3=?6,10:O,7://O,8:/OH,9:/Ph, -+------------------------------------------------------------------------------ -Cat:biological;EN:Flavonol;MW:238.24;EXA:3 -+ -<30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph, -+------------------------------------------------------------------------------ -Cat:biological;EN:Cianidanol;MW:290.27;EXA:3 -+ -<30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,13,14}:/OH,9:/*OH -+------------------------------------------------------------------------------ -Cat:biological;EN:Quercetin;MW:302.24;EXA:1 -+ -<30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH -+------------------------------------------------------------------------------ -%============================================================================== -Cat:biological;EN:Limonin;MW:470.518;EXA:1 -+ -<30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O, - {3,12,21}://O,{4~wf^60,8~zf^60}:/_,18:??,{1^60,5^180,16^60}:/*H, - @14,\*,|,?5,{1,4}=dl,3:O -+------------------------------------------------------------------------------ -Cat:biological;EN:Cromolyn;MW:468.37;EXA:1 -+ -<30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH, - @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH -+------------------------------------------------------------------------------ -Cat:biological;EN:Emetine;MW:480.649;EXA:1 -+ -<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H, - @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O! -+------------------------------------------------------------------------------ -Cat:biological;EN:Acronycine;MW:321.376;EXA:1 -+ -<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:?? -+------------------------------------------------------------------------------ -Cat:biological;EN:Piperine;MW:285.343;EXA:1 -+ -<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N -+------------------------------------------------------------------------------ -Cat:biological;EN:Febrifugine;MW:301.346;EXA:1 -+ -<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH -+------------------------------------------------------------------------------ -Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1 -+ -<30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N, - 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2 -+------------------------------------------------------------------------------ -Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 -+ -<0,?5,{2,5}:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O, - @10,\*,Ph,{-2,-3,-4}:/O!,13:/*OH,{11~wf^-60,12~zf^60}:/H -+------------------------------------------------------------------------------ -Cat:biological;EN:Warfarin;MW:308.333;EXA:1 -+ -<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! -+------------------------------------------------------------------------------ -Cat:biological;EN:Genistein;MW:270.24;EXA:- -+ -<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH -+------------------------------------------------------------------------------ -Cat:biological;EN:Baicalein;MW:270.24;EXA:1- -+ -<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph -+------------------------------------------------------------------------------ -Cat:biological;EN:Reserpine;MW:608.688;EXA:1 -+ -<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H, - @20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr -+------------------------------------------------------------------------------ -Cat:biological;EN:Rotenone;MW:394.423;EXA:1 -+ -<-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr, - {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~wf,3^-35~zf}:/_,@1,*\,!!,?!, - @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl -+------------------------------------------------------------------------------ -Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1 -+ -<30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 -+------------------------------------------------------------------------------ -Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 -+ -?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, - 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, - @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, - @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr -+------------------------------------------------------------------------------ -Cat:biological;EN:Mevastatin;MW:390.52;EXA:1 -+ -<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_, - @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,@5,\*,O,60,//O,!,*/_,!2 -+------------------------------------------------------------------------------ -Cat:biological;EN:Sesamine;MW:354.35;EXA:1 -+ -<54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 -+------------------------------------------------------------------------------ -Cat:biological;EN:Morphine;MW:285.343;EXA:1 -+ -<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb, - @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH -+------------------------------------------------------------------------------ -Cat:biological;EN:Quinine;MW:324.424;EXA:1 -+ -<30,Ph,3=Ph,7:N,6:/O!, - @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb -+------------------------------------------------------------------------------ -Cat:biological;EN:Atoropin;MW:289.375;EXA:1 -+ -<30,O,!,//O,!,!,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=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! -+------------------------------------------------------------------------------ -Cat:biological;EN:Lycorine;MW:287.315;EXA:1 -+ -<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O, - 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH -+------------------------------------------------------------------------------ -Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1 -+ -<18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!,COOH -+------------------------------------------------------------------------------ -Cat:biological;EN:illudin S;MW:264.3;EXA:1 -+ -<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, - {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35 -+------------------------------------------------------------------------------ -Cat:biological;EN:Muscarine;MW:174.26;EXA:1 -+ -<18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! -+------------------------------------------------------------------------------ -Cat:biological;EN:Psilocybin;MW:284.248;EXA:1 -+ -<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! -+------------------------------------------------------------------------------ -Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 -+ -#1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, - @10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##, - @9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH -+------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin B1;MW:312.27;EXA:1 -+ -<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, - 2:/O!,{8,11}://O,{15^-54,16^54}:*/H -+------------------------------------------------------------------------------ -%============================================================================== -% other molecular data -%============================================================================== -Cat:pesticide;EN:BHC;MW:290.83;EXA:- +Cat:pesticide;EN:BHC;MW:290.83;EXA:1 + <30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*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 +------------------------------------------------------------------------------ @@ -1018,24 +866,24 @@ Cat:pesticide;EN:pp-DDE;MW:318;EXA:- + <30,Ph,6:/Cl,@3,\,/CCl2~dm,!,Ph,-3:/Cl +------------------------------------------------------------------------------ -Cat:pesticide;EN:EPN;MW:323.303;EXA:- +Cat:pesticide;EN:EPN;MW:323.303;EXA:1 + <30,!2,O,!,P,//S,/Ph^170,!,O,!,|,Ph,4:/NO2 +------------------------------------------------------------------------------ -Cat:pesticide;EN:XMC;MW:179.2;EXA:- +Cat:pesticide;EN:XMC;MW:179.2;EXA:1 + <30,Ph,{1,5}:/_,@3,\,O,!,//O,!,NH,! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:- +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,\,O,-60,Ph +------------------------------------------------------------------------------ -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 +------------------------------------------------------------------------------ @@ -1371,7 +1219,7 @@ Cat:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:- + <6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,//O,!,NH,!2,Ph,-3:/??! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Tefluthrin;MW:418.736 +Cat:pesticide;EN:Tefluthrin;MW:418.736;EXA:- + <-30,?3,{2^-35~wf,2^35~zf}:/_,@1,\,!~dl,/CF3,!,Cl, @3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_ @@ -1766,6 +1614,27 @@ Cat:pesticide;EN:Lenacil;MW:234.3;EXA:- + <30,?6,3=?5,3=dl,6:N,2:NH,{1,5}://O,6:/?6 +------------------------------------------------------------------------------ +Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:- ++ +<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Paraquat;MW:257.16;EXA:- ++ +Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15,@10,@(0,1.2),Cl,n_^15 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:- ++ +Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:- ++ +<26,?7,7=?6[13],@11,208~wf`1.45,&8~wb,10=dl,{3,5}:O,4:S,4://O, + {8,9,10,11,12^-210,12^-150}:/Cl ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Uniconazole-P;MW:291.779;EXA:- ++ +<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ++------------------------------------------------------------------------------ %****************************************************************************** Cat:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:- + @@ -1812,10 +1681,6 @@ Cat:pesticide;EN:Indoxacarb;MW:527.837;EXA:- <-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/COO!, @12,\,//O,!,N,/COO!,!,Ph,@-3,\,O,!,CF3 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxaziclomefone;MW:376.277;EXA:- -+ -<30,?6,6=dl,2:O,4:N,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl -+------------------------------------------------------------------------------ Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:- + <-30,!,N,/_,!,//O,!,/S!,!~dr,N,!,O,!,//O,!,NH,! @@ -2060,23 +1925,23 @@ Cat:pesticide;EN:Lufenuron;MW:511.15;EXA:- @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:- +Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:- +Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:- +Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:1 + <30,Ph,{1,3}:/_,2:N,{4,6}:/Cl,5:/OH +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:- +Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:- +Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:1 + ?5,3=?5,6=dl,2:S,{4,6}:N,@7,\,Ph +------------------------------------------------------------------------------ @@ -2084,49 +1949,49 @@ Cat:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:0;EXA:- + <30,Ph,3=?6,8=dl,7:N,9:NH,6:/S!3,8:/NH2 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- +Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:- +Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1 + <30,Ph,3=?6,-3=dl,(2,7)=?6[4],6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_, @1,\,|,?6,{1,4}:N,4:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- +Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:- +Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:1 + <30,Ph,{1,5}:N,6:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- +Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1 + <30,Ph,3=?6,(2,7)=?6[4],7:N,11:O,9:/COOH,10://O,13:/_,@1,\,|,?6,{1,4}:N,4:/! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:- +Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1 + <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:- +Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:1 + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- +Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1 + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,@2,-200`1.1,&5,{1,4}:N,4:*/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- +Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1 + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- +Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- +Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:1 + <30,Ph,-4=?6,9=dl,7:N,{2,5,6}:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,1:N,{3,5}:*/_,4:NH @@ -2135,11 +2000,11 @@ Cat:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:- +Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:1 + <30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,@7,\,|,Ph,-3:/F +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:- +Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:1 + <30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/_, ||,@7,\,Ph,-3:/F @@ -2156,19 +2021,19 @@ Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:- +Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- +Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:1 + <30,?6,{1,4}=dl,{1,5}:N,4:/!,6://NH,@3,\,Ph,-3:/Cl +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:- +Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:1 + <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:- +Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:1 + <30,Ph,3=?6,6=?5,9=dl,7:N,{11,13}:O,10://O,7:/!,9:/COOH +------------------------------------------------------------------------------ @@ -2208,47 +2073,16 @@ Cat:antibacterial;EN:Xylazine;MW:220.334;EXA:- + <30,?6,3=dl,2:S,4:N,@3,\,NH,!,|,Ph,{2,6}:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Tiamulin;MW:493.74;EXA:- -+ -<-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,/!,60,-60 -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:alfa-Trenbolone;MW:312.403;EXA:- -+ -<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:beta-Trenbolone;MW:312.403;EXA:- -+ -<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:*/OH -+------------------------------------------------------------------------------ Cat:antibacterial;EN:Famphur;MW:325.3;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,Ph,@-3,\,SOO,!,N!,! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:- +Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:1 + <6,?5,5:N,5:*/_,2:*/!2, @3,\*,//O,!,NH,!,!~wb,?6,-1:O,-3:/*OH,{-4,-5}:*/OH,-2:/*S!, @8,\^-30,/_,60,OH +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Emamectine;MW:886.133;EXA:- -+ -<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60, - @5,#1.04,6,//O,-60,O,60,60,-60,60,60,-60,60,60,60,-60,60,##,&7, - 3=wb,{-1,-3,-7}=dl,(-11,-10)=?6[4],@-2,?6,-1=wb,-6=zf,-2=dl, - {-5,-6}:O,-3:/*_,-4:/?!, - 17:/_,19:/*_,@18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!, - @-3,\,O,60,?6`.8,-1:O,-2:*/_,-3:/*OH,-4:*/O!,-5:/*O! -+------------------------------------------------------------------------------ -Cat:antibacterial;EN:Tilmicosin;MW:869.133;EXA:- -+ -<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_, - @7,\*,O,0,?6`.7,-5:O,-2:/NMe!,,{-1,-3}:/OH,-4:/_, - @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_, - @16,\,-60,O,0,?6`.7,-5:O,{-1,-2}:/O!,-3:/OH,-4:/_ -+------------------------------------------------------------------------------ Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- + <18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2 @@ -2266,6 +2100,14 @@ Cat:antibacterial;EN:Thiamphenicol;MW:355;EXA:- + <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl +------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:- ++ +<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:- ++ +<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl ++------------------------------------------------------------------------------ %****************************************************************************** Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 + diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf index 1f947a342f0..64563827f0c 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.07.18 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.08.01 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.69 -message "* mcf_exa_soc 2021.07.18"; +input mcf2graph.mf; %%% it must be version 4.70 +message "* mcf_exa_soc 2021.08.01"; message ""; %------------------------------------------------------------------------------ fsize:=(35mm,24mm); @@ -14,7 +14,7 @@ tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));) %sw_output:=Font; %ext(defaultfont:="uhvr8r"; defaultscale:=.6; -%label.lrt(inf_EN&"MW="&cal_MW +%label.lrt(inf_EN&" MW="&cal_MW % &"("&decimal(num_MW-scantokens(inf_MW))&")",(-2bp,1.5bp)); %) %------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf Binary files differindex 0201f795ed3..ea5fc8c2c80 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index 0069f100e6e..c9fe31929a4 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.07.18 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.08.01 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} @@ -10,7 +10,7 @@ %-------------------------------- %%%%\pdfpkresolution=1200 %-------------------------------- -%%%%\edef\f@ext{pk}% +%%%\edef\f@ext{pk}% \edef\f@ext{mps}% %-------------------------------- \pagestyle{empty} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf index 1561ec3b647..179f38de432 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -1,9 +1,9 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.07.18 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.08.01 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.69 +input mcf2graph.mf; %% it must be version 4.70 % ** use data base file 'mcf_data_base.mcf' -message "mcf_man_soc 2021.07.18"; message ""; +message "mcf_man_soc 2021.08.01"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; @@ -591,7 +591,7 @@ beginfont("EN:Move position") fsize:=(70mm,16mm); fmargin:=(2mm,1mm); sw_trimming:=1; - MC(<30,?6,@3,\,!3,//O,!,O,n_^60,@(6,1),H,p_^15) + MC(<30,?6,@3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15) add(drawdot A1 withpen pencircle scaled 2bp; pickup pencircle scaled 0.1bp; for i=0 upto 6: @@ -1269,35 +1269,26 @@ beginfont("EN:Paclitaxel","MW:853.91", if check(mc)=0: MC(scantokens(mc)) fi endfont %*************************************************************************** -beginfont("EN:Lycorine","MW:287.31", - %----------------------------------------- - ": <30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3], ", - ": 13=dl,8:N,{15,17}:O, ", - ": 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH ") - %----------------------------------------- +beginfont("EN:Maltose","MW:342.3", + %------------------------------------------------------ + ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", + ": {1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, ", + ": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", + ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,", + ": {2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ") + %------------------------------------------------------ fsize:=(50mm,20mm); if check(mc)=0: MC(scantokens(mc)) fi endfont %*********************************************************************** -beginfont("EN:Gibberellin A3","MW:346.37", - %---------------------------------------- - ": <18,?5,3=?7,5=?6[12],@8,160`1.3,&3, ", - ": 13=dl,6=wf,8=wb, ", - ": @5,40~zf`1,O,50,//O^180,&14~zb, ", - ": 2:/COOH,7://_,13:*/OH,8:/*OH, ", - ": 14:*/_,{1,4}:*/H^60 ") - %---------------------------------------- - fsize:=(50mm,18mm); - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%*************************************************************************** -beginfont("EN:Quinine","MW:324.42", - %---------------------------------------- - ": <30,Ph,3=Ph,7:N,6:/O!, ", - ": @10,\,*/OH,/H~zf^-60,!, ", - ": |,?6,2:N,1:*/H^60,4:*/!!, ", - ": @2,165~zf,60,&5~zb ") - %---------------------------------------- +beginfont("EN:Cellobiose","MW:342.3", + %------------------------------------------------------ + ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", + ": {1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, ", + ": @4,$0~arc_ltr,O,$0~arc_lbr, ", + ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,", + ": {2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ") + %------------------------------------------------------ fsize:=(50mm,20mm); if check(mc)=0: MC(scantokens(mc)) fi endfont diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf Binary files differindex e3f8d908bcb..0cb30245add 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index 415adf1bf09..077d105ae3b 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2021.07.18 +% Molecular Coding Format manual by Akira Yamaji 2021.08.01 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[pdftex]{graphicx} @@ -667,10 +667,11 @@ MC(<30,?6,{4,6}:/iBuOH) \subsubsection{Move position} \index{"@()}% \begin{verbatim} -@(x,y) : Move to (l*x,l*y) from origin - ** l=bond length of ring +@(x,y) : Move (l*x,l*y) from current position +@$(x,y): Move (l*x,l*y) from origin(@1) + ** l=bond length of ring -<30,?6,@3,!4,//O,!,O,n_^60,@(6,1),H,p_^15 +<30,?6,@3,!4,//O,!,O,n_^60,@$(6,1),H,p_^15 \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -1451,46 +1452,52 @@ endfont \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- -\subsection{Lycorine} +\subsection{Maltose} +\index{arc\_lb} +\index{arc\_br} \begin{verbatim} -beginfont("EN:Lycorine","MW:287.31", - %-------------------------------------- - ": Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3], ", - ": 13=dl,8:N,{15,17}:O, ", - ": 9:/*H^180,10:*/H^60, ", - ": 13:*/OH,14:/*OH ") - %-------------------------------------- +(bond type for glycan) +arc_lb : arc left > bottom +arc_br : arc bottom right + +beginfont("EN:Maltose","MW:342.3", + %----------------------------------------- + ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ", + ": 120,O,30,&1,##, ", + ": {1^$-90,2^$90,3^$-90}:/OH`-.5, ", + ": 6^$90:/!OH`-.5, ", + ": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", + ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r, ", + ": 120,O,30,&1,##, ", + ": {2^$90,3^$-90,4^$-90}:/OH`-.5, ", + ": 6^$90:/!OH`-.5 ") + %----------------------------------------- fsize:=(50mm,20mm); if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- -\subsection{Gibberellin} -\begin{verbatim} -beginfont("EN:Gibberellin A3","MW:346.37", - %---------------------------------------- - ": <18,?5,3=?7,5=?6[12],@8,160`1.3,&3, ", - ": 13=dl,6=wf,8=wb, ", - ": @5,40~zf`1,O,50,//O^180,&14~zb, ", - ": 2:/COOH,7://_,13:*/OH,8:/*OH, ", - ": 14:*/_,{1,4}:*/H^60 ") - %---------------------------------------- - fsize:=(50mm,18mm); - if check(mc)=0: MC(scantokens(mc)) fi -endfont -\end{verbatim} -\MCFgraph -%----------------------------------------------------------------------------- -\subsection{Quinine} +\subsection{Cellobiose} +\index{arc\_lbr} +\index{arc\_ltr} \begin{verbatim} -beginfont("EN:Quinine","MW:324.42", - %------------------------------- - ": <30,Ph,3=Ph,7:N,6:/O!, ", - ": @10,\,*/OH,/H~zf^-60,!, ", - ": |,?6,2:N,1:*/H^60,4:*/!!, ", - ": @2,165~zf,60,&5~zb ") - %------------------------------- +(bond type for glycan) +arc_lbr : arc left > bottom > right +arc_ltr : arc left > top > right + +beginfont("EN:Cellobiose","MW:342.3", + %----------------------------------------- + ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ", + ": 120,O,30,&1,##, ", + ": {1^$-90,2^$90,3^$-90}:/OH`-.5, ", + ": 6^$90:/!OH`-.5, ", + ": @4,$0~arc_ltr,O,$0~arc_lbr, ", + ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r, ", + ": 120,O,30,&1,##, ", + ": {2^$90,3^$-90,4^$-90}:/OH`-.5, ", + ": 6^$90:/!OH`-.5 ") + %----------------------------------------- fsize:=(50mm,20mm); if check(mc)=0: MC(scantokens(mc)) fi endfont diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf Binary files differindex a7641d4bada..6cfa746a5cc 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex index b536b628605..e7e7614c289 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.07.18 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.08.01 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.69 +% ** mcf2graph.mf must be version 4.70 % ** use mcf_data_base.mcf \documentclass{article} %------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index d248fe014a8..b01dff4de55 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.69 Copyright (c) 2013-2021 Akira Yamaji +% mcf2graph ver 4.70 Copyright (c) 2013-2021 Akira Yamaji % % Permission is hereby granted, free of charge, to any person obtaining a copy of this software % and associated documentation files (the "Software"), to deal in the Software without restriction, @@ -37,7 +37,7 @@ % Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message "* This is mcf2graph ver 4.69 2021.07.18"; +message "* This is mcf2graph ver 4.70 2021.08.01"; %------------------------------------------------------------------------------------------------- newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT, crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL; @@ -207,7 +207,7 @@ def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_t _jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee, _group_s,_group_e,_rest,_charge,_from,_until, si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r, - si_,wf_,wb_,zf_,zb_,wv_,bd_); + arc_lb,arc_br,arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_arrow_emu,sw_abbreviate, @@ -454,7 +454,9 @@ def set_def_MC= | :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e); _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let = ==op_equ; let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq; - def @$ == @.$ enddef; def { == read_number( enddef; let } == ); def '==read_id enddef; +%%%%%%%%% def @$ == @.$ enddef; + def @$ == jump_atom_abs enddef; + def { == read_number( enddef; let } == ); def '==read_id enddef; def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef; def # == chg_length enddef; def $ == abs_adress enddef; def &$ == &.$ enddef; def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef; @@ -474,8 +476,11 @@ tertiarydef a op_lt b = if known b:: (_tmp_env,b),a else:: _nop,a fi enddef; tertiarydef a op_bq b = if known b:: (_tmp_len,b),a else:: _nop,a fi enddef; def rot_angle primary n = (_rot_ang,n) enddef; def cyc_atom primary n = (_cyc,n) enddef; +def jump_atom_abs primary a = + if numeric a:: (_jp_atom,$a) elseif pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi +enddef; def jump_atom primary a = - if numeric a:: (_jp_atom,a) elseif pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi + if numeric a:: (_jp_atom,a) elseif pair a:: <$0,angle(a)~0`length(a),<$0 fi enddef; def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef; def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef; @@ -1289,12 +1294,12 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def draw_bond(expr NUM)= begingroup - save ww,ap,am,ang,col,len,Ls,Le,pA,zA,zL; + save ww,aw,ap,am,ang,col,len,Ls,Le,pA,zA,zL; pair pA,Ls,Le; path zA,zL; %----------------------------------------------------------------------------------------------- - nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM]; col:=colorB[NUM]; - zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90; + nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM]; + col:=colorB[NUM]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90; aw:=atom_wd; %----------------------------------------------------------------------------------------------- if (numS[nS]=0)and(numS[nE]=0)or(sw_numbering>=1): Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9); @@ -1323,17 +1328,15 @@ def draw_bond(expr NUM)= draw Le for i=1 upto nB: ..controls(((i-.5)/nB)[sfrt(Le,nA,iif(odd(i),ap,am)),sfrt(Ls,nA,iif(odd(i),ap,am))]) ..(i/nB)[Le,Ls] endfor ..Ls Cp(col); -% ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww Cp(col); ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww Cp(col); ef nL=bd_r: draw zA wpcs .65bondgap Cp(col); -% - ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col); - ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col); - ef nL=si_: erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap; draw zA Cp(col); - ef nL=dl_: erase draw subpath (0.15,0.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap; + ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col); + ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col); + ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA Cp(col); + ef nL=dl_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap; draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col); - ef nL=dr_: erase draw subpath (0.15,0.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap; + ef nL=dr_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap; draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col); ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap; draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col); @@ -1354,6 +1357,16 @@ def draw_bond(expr NUM)= ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap; draw zA withpen penrazor rotated ap scaled bondgap Cp(col); ef nL=nb: + %-- bond type for glycan ---------------------------------------------------------------------- + ef nL=arc_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0) Cp(col); + ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le Cp(col); + ef nL=arc_lbr: draw posA[nS]+(0,iif(numS[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw) + ..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw) + --posA[nE]+(0,iif(numS[nE]=0,0,-.6aw)) Cp(col); + ef nL=arc_ltr: draw posA[nS]+(0,iif(numS[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw) + ..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw) + --posA[nE]+(0,iif(numS[nE]=0,0,.6aw)) Cp(col); + %---------------------------------------------------------------------------------------------- fi endgroup enddef; @@ -1932,6 +1945,9 @@ for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}"); R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}"); %------------------------------------------------------------------------------------------------- +hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##); +Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##); +%------------------------------------------------------------------------------------------------- xCH3:='(/H,/H^60,60,H); xNH:='(N,/H); xNH2:='(N,/H,60,H); xNO2:='(N,//O,60~dm,O); xNO:='(N,!~dm,O); xSO2H:='(S,//O,!,O,!,H); xSO3H:='(S,//O^35,//O^-35,!,O,!,H); xCOO:='(//O,!,O); xOH:='(O,!,H); xCHO:='(//O,!,H); xCOOH:='(//O,!,O,!,H); xCN:='(!~tm,N); xSH:='(S,!,H); |