Mercurial > repos > tduigou > rp2paths
view test-data/retropath2_pathways.csv @ 6:016ae4a7705e draft default tip
planemo upload for repository https://github.com/brsynth/rp2paths commit 96a30e92eab3144b924fdba7b63be10b218160a7
| author | tduigou |
|---|---|
| date | Wed, 24 Jul 2024 08:42:00 +0000 |
| parents | 2782bee7c5a6 |
| children |
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"Initial source","Transformation ID","Reaction SMILES","Substrate SMILES","Substrate InChI","Product SMILES","Product InChI","In Sink","Sink name","Diameter","Rule ID","EC number","Score","Starting Source SMILES","Iteration" "[cis,cis-muconate]","TRS_0_0_0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]>>O=O.[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-a0cc0be463ff412f-16-F]","[1.13.11.1]","0.9542425094393248","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","0" "[cis,cis-muconate]","TRS_0_0_0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]>>O=O.[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","0","[None]","16","[RR-02-a0cc0be463ff412f-16-F]","[1.13.11.1]","0.9542425094393248","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","0" "[cis,cis-muconate]","TRS_0_1_0","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H+].[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","[H+]","InChI=1S","1","[MNXM1, MNXM01]","16","[RR-02-08eb71f5bf7680a5-16-F]","[1.14.-.-]","1.3802112417116061","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_0","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H+].[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-08eb71f5bf7680a5-16-F]","[1.14.-.-]","1.3802112417116061","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_10","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-36106ef8d9461f98-16-F]","[1.14.13.1]","0.3010299956639812","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_10","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]","InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)","1","[MNXM10]","16","[RR-02-36106ef8d9461f98-16-F]","[1.14.13.1]","0.3010299956639812","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_11","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-1982e8dd17b0357f-16-F]","[1.14.12.10]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_11","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]","InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)","1","[MNXM10]","16","[RR-02-1982e8dd17b0357f-16-F]","[1.14.12.10]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_13","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]Oc1c([H])c([H])c([H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-0a885fdec2a1ff5f-16-F]","[1.14.13.-, 1.14.13.M20]","1.0791812460476249","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_13","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]Oc1c([H])c([H])c([H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]","InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)","1","[MNXM10]","16","[RR-02-0a885fdec2a1ff5f-16-F]","[1.14.13.-, 1.14.13.M20]","1.0791812460476249","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_16","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]Oc1c([H])c([H])c([H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-f499af41ee160034-16-F]","[1.14.18.1]","1.6127838567197357","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_2","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-9137e79005134eeb-16-F]","[1.14.12.1]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_2","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)","1","[MNXM188]","16","[RR-02-9137e79005134eeb-16-F]","[1.14.12.1]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" "[cis,cis-muconate]","TRS_0_1_2","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H].[H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H","[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]","InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)","1","[MNXM6]","16","[RR-02-9137e79005134eeb-16-F]","[1.14.12.1]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" 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