diff options
Diffstat (limited to 'graphics/mcf2graph/mcf_data_base.mcf')
-rw-r--r-- | graphics/mcf2graph/mcf_data_base.mcf | 158 |
1 files changed, 150 insertions, 8 deletions
diff --git a/graphics/mcf2graph/mcf_data_base.mcf b/graphics/mcf2graph/mcf_data_base.mcf index 0f34dabeea..129239e46d 100644 --- a/graphics/mcf2graph/mcf_data_base.mcf +++ b/graphics/mcf2graph/mcf_data_base.mcf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.05.23 +% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.06.06 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line '%' comment out @@ -111,6 +111,43 @@ 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 ++ +<30,COOH,!,!2`1.2,!,COOH,@-4`1,\,COOH,4:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:3 ++ +<30,COOH,!2,!~dr,!,COOH,@-4`1,\,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Isocitrate;MW:192.12;EXA:3 ++ +<30,COOH,!4,COOH,@-3,\`1,COOH,4:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:3 ++ +<30,COOH,!,!2`1.2,//O,!,COOH,@-4,\`1,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:3 ++ +<30,COOH,!3,//O,!,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Succinate;MW:118.09;EXA:3 ++ +<30,COOH,!3,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Fumarate;MW:116.07;EXA:3 ++ +<30,COOH,!,!~dr,!,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:L-Malate;MW:132.07;EXA:3 ++ +<30,COOH,!3,COOH,3:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:3 ++ +<30,COOH,!,//O,!2,COOH ++------------------------------------------------------------------------------ +%============================================================================== Cat:biological;EN:Geraniol;MW:154.25;EXA:1 + <30,!8,OH,{2,6}=dr,{2,6}:/_ @@ -123,14 +160,56 @@ Cat:biological;EN:l-Menthol;MW:156.27;EXA:1 + <30,?6,2:/*?!,5:*/_,3:*/OH +------------------------------------------------------------------------------ -Cat:biological;EN:Vanillin;MW:152.15;EXA:1 -+ -<30,Ph,2:/OH,3:/O!,5:/CHO -+------------------------------------------------------------------------------ Cat:biological;EN:Allicin;MW:162.28;EXA:1 + <-30,!!,!2,SO,!,S,!2,!! +------------------------------------------------------------------------------ +%============================================================================== +Cat:synthetic;EN:Benzene;MW:78.11;EXA:3 ++ +<30,Ph ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Phenol;MW:94.11;EXA:3 ++ +<30,Ph,3:/OH ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Aniline;MW:93.13;EXA:3 ++ +<30,Ph,3:/NH2 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Picric acid;MW:229.10;EXA:3 ++ +<30,Ph,{1,3,5}:/NO2,2:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Benzoic acid;MW:122.12;EXA:3 ++ +<30,Ph,3:/COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Gallic acid;MW:170.12;EXA:3 ++ +<30,Ph,3:/COOH,{1,5,6}:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Salicylic acid;MW:138.12;EXA:3 ++ +<30,Ph,3:/COOH,4:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:3 ++ +<30,Ph,@3,\,!!,!,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:3 ++ +<30,Ph,@3,\,!!,!,CHO ++------------------------------------------------------------------------------ +Cat:biological;EN:Caffeic acid;MW:180.16;EXA:3 ++ +<30,Ph,{1,6}:/OH,@3,\,!!,!,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Vanillin;MW:152.15;EXA:1 ++ +<30,Ph,2:/OH,3:/O!,5:/CHO ++------------------------------------------------------------------------------ +%============================================================================== Cat:biological;EN:Stearic acid;MW:284.48;EXA:1 + <30,!17,COOH @@ -143,6 +222,7 @@ 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:/_ @@ -197,19 +277,54 @@ 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 ++ +<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:15-Crown-5;MW:220.26;EXA:3 ++ +<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1 ++------------------------------------------------------------------------------ Cat:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 + <-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1 +------------------------------------------------------------------------------ +%============================================================================== Cat:synthetic;EN:Porphyrin;MW:310.4;EXA:1 + <9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, @@ -229,6 +344,7 @@ Cat:synthetic;EN:Melamine;MW:126.12;EXA:1 + <30,Ph,{2,4,6}:N,{1,3,5}:/NH2 +------------------------------------------------------------------------------ +%============================================================================== Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 + <30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph @@ -245,6 +361,7 @@ Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 + <30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O +------------------------------------------------------------------------------ +%============================================================================== Cat:pesticide;EN:Atrazine;MW:215.7;EXA:1 + <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?! @@ -431,6 +548,7 @@ 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 +------------------------------------------------------------------------------ +%============================================================================== Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:1 + <30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! @@ -441,7 +559,7 @@ Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:1 +------------------------------------------------------------------------------ Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:1 + -<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3--5}:/O! +------------------------------------------------------------------------------ Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1 + @@ -466,6 +584,7 @@ Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1 + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! +------------------------------------------------------------------------------ +%============================================================================== Cat:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @@ -668,6 +787,7 @@ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&$8, -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 @@ -683,10 +803,32 @@ Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 {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, @@ -1262,7 +1404,7 @@ Cat:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- +------------------------------------------------------------------------------ Cat:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- + -<30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_,@-4,\,N,/!,!2 +<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_,@-4,\,N,/!,!2 +------------------------------------------------------------------------------ Cat:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- + @@ -1541,7 +1683,7 @@ Cat:pesticide;EN:Lenacil;MW:234.3;EXA:- %****************************************************************************** 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,{1,2,3}: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:- + |