Mercurial > repos > tduigou > rptools_rpranker
comparison test-data/1-rp2_metnet.csv @ 4:1593c526737a draft
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/rptools commit 387d0dd233c1d9948152a2d4af9e69ad10fe1b6a
| author | tduigou |
|---|---|
| date | Thu, 23 Nov 2023 14:27:22 +0000 |
| parents | f9f7670fd5a6 |
| children |
comparison
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| 3:ced1c8152efe | 4:1593c526737a |
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| 1 "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" | 1 "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" |
| 2 "[target]","TRS_0_0_1","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3","[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3","0","[None]","14","[RR-02-ae41ec5771136ea5-14-F]","[1.3.99.31]","0.4771212547196624","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","0" | 2 "[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" |
| 3 "[target]","TRS_0_1_9","[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","0","[None]","14","[RR-02-bedda4e2f5001e0c-14-F]","[2.5.1.96, 2.5.1.99, 2.5.1.32]","1.0791812460476249","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","1" | 3 "[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" |
| 4 "[target]","TRS_0_2_739","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)","1","[MNXM83]","14","[RR-02-90bcfd187709eb1b-14-F]","[2.5.1.29]","1.0","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","2" | 4 "[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" |
| 5 "[target]","TRS_0_2_739","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)","1","[MNXM132]","14","[RR-02-90bcfd187709eb1b-14-F]","[2.5.1.29]","1.0","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","2" | 5 "[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" |
| 6 "[target]","TRS_0_2_740","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)","1","[MNXM83]","14","[RR-02-6692e4af37fbca2d-14-F, RR-02-0c33a3bfd9bf5ad5-14-F]","[2.5.1.82, 2.5.1.29]","0.4771212547196624","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","2" | 6 "[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" |
| 7 "[target]","TRS_0_2_740","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)","1","[MNXM100]","14","[RR-02-6692e4af37fbca2d-14-F, RR-02-0c33a3bfd9bf5ad5-14-F]","[2.5.1.82, 2.5.1.29]","0.4771212547196624","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","2" | 7 "[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" |
| 8 "[target]","TRS_0_2_742","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]","InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)","1","[MNXM83]","14","[RR-02-1d50852f3f343682-14-F, RR-02-3bf131230c6b2bf2-14-F, RR-02-07adee9ac9c42c7d-14-F, RR-02-1494429c7e6e0694-14-F, RR-02-f9759fe03c57b29f-14-F, RR-02-58d0f0d25e47b74a-14-F, RR-02-b3db29f084fc7a81-14-F]","[2.5.1.10, 2.5.1.68, 2.5.1.29, 2.5.1, 2.5.1.-, 2.5.1.88, 2.5.1.81, 2.5.1.31, NOEC, 2.5.1.84, 2.5.1.85, 2.5.1.92]","0.3010299956639812","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","2" | 8 "[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" |
| 9 "[target]","TRS_0_2_742","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)","[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]","InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)","1","[MNXM34]","14","[RR-02-1d50852f3f343682-14-F, RR-02-3bf131230c6b2bf2-14-F, RR-02-07adee9ac9c42c7d-14-F, RR-02-1494429c7e6e0694-14-F, RR-02-f9759fe03c57b29f-14-F, RR-02-58d0f0d25e47b74a-14-F, RR-02-b3db29f084fc7a81-14-F]","[2.5.1.10, 2.5.1.68, 2.5.1.29, 2.5.1, 2.5.1.-, 2.5.1.88, 2.5.1.81, 2.5.1.31, NOEC, 2.5.1.84, 2.5.1.85, 2.5.1.92]","0.3010299956639812","[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]","2" | 9 "[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" |
| 10 "[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" | |
| 11 "[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" | |
| 12 "[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" | |
| 13 "[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" | |
| 14 "[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" | |
| 15 "[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" | |
| 16 "[cis,cis-muconate]","TRS_0_1_20","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>[H]OC(=O)c1c([H])c([H])c([H])c(O[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]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H]","InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)","1","[MNXM455]","16","[RR-02-876f09a1ab1b55e5-16-F]","[4.1.1.46]","0.3010299956639812","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 17 "[cis,cis-muconate]","TRS_0_1_3","[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]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-02-217503934671e143-16-F]","[1.14.13.7]","1.0791812460476249","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 18 "[cis,cis-muconate]","TRS_0_1_3","[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]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])(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-02-217503934671e143-16-F]","[1.14.13.7]","1.0791812460476249","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 19 "[cis,cis-muconate]","TRS_0_1_9","[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])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-f145fec21961a59d-16-F]","[1.14.12.1]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 20 "[cis,cis-muconate]","TRS_0_1_9","[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])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-f145fec21961a59d-16-F]","[1.14.12.1]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 21 "[cis,cis-muconate]","TRS_0_1_9","[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])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])(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-f145fec21961a59d-16-F]","[1.14.12.1]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 22 "[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]c1c([H])c([H])c(N([H])[H])c([H])c1[H]","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","0","[None]","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" | |
| 23 "[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]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","0","[None]","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" | |
| 24 "[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]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","0","[None]","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" | |
| 25 "[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]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","0","[None]","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" | |
| 26 "[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","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","0","[None]","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" | |
| 27 "[cis,cis-muconate]","TRS_0_1_19","[H]Oc1c([H])c([H])c([H])c([H])c1O[H]>>[H]OC(=O)c1c([H])c([H])c(O[H])c(O[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]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","0","[None]","16","[RR-02-9bcd062586f04b0c-16-F]","[4.1.1.63]","0.6020599913279624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 28 "[cis,cis-muconate]","TRS_0_1_3","[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]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]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","0","[None]","16","[RR-02-217503934671e143-16-F]","[1.14.13.7]","1.0791812460476249","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","1" | |
| 29 "[cis,cis-muconate]","TRS_0_2_10","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]>>[H]OC(=O)C1=C([H])C(=O)C([H])(O[H])C([H])(O[H])C1([H])[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]OC(=O)C1=C([H])C(=O)C([H])(O[H])C([H])(O[H])C1([H])[H]","InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)","1","[MNXM611]","16","[RR-02-1569dbad49850632-16-F]","[4.2.1.118]","0.3010299956639812","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 30 "[cis,cis-muconate]","TRS_0_2_15","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]>>[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-a6b0383f5123a9ee-16-F]","[4.3.3]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 31 "[cis,cis-muconate]","TRS_0_2_21","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]>>[H]OC(=O)C(OC1([H])C([H])=C(C(=O)O[H])C([H])=C([H])C1([H])O[H])=C([H])[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","[H]OC(=O)C(OC1([H])C([H])=C(C(=O)O[H])C([H])=C([H])C1([H])O[H])=C([H])[H]","InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)","1","[MNXM337]","16","[RR-02-6a903acc13abce0f-16-F]","[NOEC]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 32 "[cis,cis-muconate]","TRS_0_2_22","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]>>[H]OC(=O)C(OC1([H])C([H])=C([H])C([H])=C(C(=O)O[H])C1([H])O[H])=C([H])[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","[H]OC(=O)C(OC1([H])C([H])=C([H])C([H])=C(C(=O)O[H])C1([H])O[H])=C([H])[H]","InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)","1","[MNXM799]","16","[RR-02-0f3dda0a4eb4c9f2-16-F]","[4.2.99.21]","0.3010299956639812","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 33 "[cis,cis-muconate]","TRS_0_2_26","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]>>[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H]","InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)","1","[MNXM455]","16","[RR-02-d2085247ab18494b-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 34 "[cis,cis-muconate]","TRS_0_2_26","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]>>[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]","InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-d2085247ab18494b-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 35 "[cis,cis-muconate]","TRS_0_2_3","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]>>O=O.[H+].[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H+]","InChI=1S","1","[MNXM1, MNXM01]","16","[RR-02-71e589efe3bf9cc4-16-F]","[1.14.12.-]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 36 "[cis,cis-muconate]","TRS_0_2_3","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]>>O=O.[H+].[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-71e589efe3bf9cc4-16-F]","[1.14.12.-]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 37 "[cis,cis-muconate]","TRS_0_2_3","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]>>O=O.[H+].[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","1","[MNXM421]","16","[RR-02-71e589efe3bf9cc4-16-F]","[1.14.12.-]","0.7781512503836436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 38 "[cis,cis-muconate]","TRS_0_2_36","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H]","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)","1","[MNXM25]","16","[RR-02-0749734665259a3e-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 39 "[cis,cis-muconate]","TRS_0_2_37","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OP(=O)(O[H])OP(=O)(O[H])O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]OP(=O)(O[H])OP(=O)(O[H])O[H]","InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)","1","[MNXM11]","16","[RR-02-d3611b5776754774-16-F]","[6.2.1.25]","0.4771212547196624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 40 "[cis,cis-muconate]","TRS_0_2_38","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-915d8ffeafc759e3-16-F]","[3.1.2.23]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 41 "[cis,cis-muconate]","TRS_0_2_4","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-dbeb51ef1cde8f29-16-F, RR-02-ca843b65c26614a8-16-F]","[1.14.13.2, 1.14.13.33]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 42 "[cis,cis-muconate]","TRS_0_2_4","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","1","[MNXM164]","16","[RR-02-dbeb51ef1cde8f29-16-F, RR-02-ca843b65c26614a8-16-F]","[1.14.13.2, 1.14.13.33]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 43 "[cis,cis-muconate]","TRS_0_2_4","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[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-dbeb51ef1cde8f29-16-F, RR-02-ca843b65c26614a8-16-F]","[1.14.13.2, 1.14.13.33]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 44 "[cis,cis-muconate]","TRS_0_2_42","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)","1","[MNXM438]","16","[RR-02-56602d66630bcfc3-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 45 "[cis,cis-muconate]","TRS_0_2_42","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-56602d66630bcfc3-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 46 "[cis,cis-muconate]","TRS_0_2_5","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-4b759d9ffae4e8ab-16-F]","[1.14.13.23]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 47 "[cis,cis-muconate]","TRS_0_2_5","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[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-02-4b759d9ffae4e8ab-16-F]","[1.14.13.23]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 48 "[cis,cis-muconate]","TRS_0_2_58","[H]Oc1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]","InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)","1","[MNXM76]","16","[RR-02-7a379131479b23f9-16-F]","[4.1.99.2, NOEC]","0.6989700043360189","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 49 "[cis,cis-muconate]","TRS_0_2_59","[H]Oc1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H].[H]O[H]","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","[H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)","1","[MNXM497]","16","[RR-02-a51b7d91cd2e9c7b-16-F]","[3.1.1.2]","0.9030899869919436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 50 "[cis,cis-muconate]","TRS_0_2_59","[H]Oc1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H].[H]O[H]","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-a51b7d91cd2e9c7b-16-F]","[3.1.1.2]","0.9030899869919436","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 51 "[cis,cis-muconate]","TRS_0_2_6","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-82a5e24712957f97-16-F]","[1.14.13.33]","0.4771212547196624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 52 "[cis,cis-muconate]","TRS_0_2_6","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","1","[MNXM164]","16","[RR-02-82a5e24712957f97-16-F]","[1.14.13.33]","0.4771212547196624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 53 "[cis,cis-muconate]","TRS_0_2_6","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[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-02-82a5e24712957f97-16-F]","[1.14.13.33]","0.4771212547196624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 54 "[cis,cis-muconate]","TRS_0_2_60","[H]Oc1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","[H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)","1","[MNXM164]","16","[RR-02-d3b162f199b260fc-16-F]","[4.1.1.61]","0.6020599913279624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 55 "[cis,cis-muconate]","TRS_0_2_65","[H]Oc1c([H])c([H])c([H])c([H])c1[H]>>[H]O[H].[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-b4f66f42787c8bf6-16-F]","[3.1.1.2]","1.1760912590556811","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 56 "[cis,cis-muconate]","TRS_0_2_72","[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]>>[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","1","[MNXM421]","16","[RR-02-ec4504ea1f031ee5-16-F]","[4.1.1.24]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 57 "[cis,cis-muconate]","TRS_0_2_73","[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]>>[H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]","[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]","InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","[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-bc8d044c8d0274d4-16-F]","[4.1.1.24]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 58 "[cis,cis-muconate]","TRS_0_2_15","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]>>[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]","InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)","0","[None]","16","[RR-02-a6b0383f5123a9ee-16-F]","[4.3.3]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 59 "[cis,cis-muconate]","TRS_0_2_36","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)","0","[None]","16","[RR-02-0749734665259a3e-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 60 "[cis,cis-muconate]","TRS_0_2_37","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OP(=O)(O[H])OP(=O)(O[H])O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)","0","[None]","16","[RR-02-d3611b5776754774-16-F]","[6.2.1.25]","0.4771212547196624","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 61 "[cis,cis-muconate]","TRS_0_2_38","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]O[H]","[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)","0","[None]","16","[RR-02-915d8ffeafc759e3-16-F]","[3.1.2.23]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 62 "[cis,cis-muconate]","TRS_0_2_5","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[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(O[H])c1[H]","[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]","InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)","[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H]","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","0","[None]","16","[RR-02-4b759d9ffae4e8ab-16-F]","[1.14.13.23]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 63 "[cis,cis-muconate]","TRS_0_2_65","[H]Oc1c([H])c([H])c([H])c([H])c1[H]>>[H]O[H].[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]","[H]Oc1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H","[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]","InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3","0","[None]","16","[RR-02-b4f66f42787c8bf6-16-F]","[3.1.1.2]","1.1760912590556811","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","2" | |
| 64 "[cis,cis-muconate]","TRS_0_3_26","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]>>[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)","[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)","1","[MNXM12]","16","[RR-02-66b012d739d79248-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 65 "[cis,cis-muconate]","TRS_0_3_26","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]>>[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H].[H]OC(=O)C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)","[H]OC(=O)C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]","InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)","1","[MNXM1132]","16","[RR-02-66b012d739d79248-16-F]","[NOEC]","3.8457180179666586","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 66 "[cis,cis-muconate]","TRS_0_3_51","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[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(N([H])[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]","InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-e518cdc230f15b69-16-F]","[NOEC]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 67 "[cis,cis-muconate]","TRS_0_3_51","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[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(N([H])[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]","InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)","[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)","1","[MNXM421]","16","[RR-02-e518cdc230f15b69-16-F]","[NOEC]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 68 "[cis,cis-muconate]","TRS_0_3_51","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[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(N([H])[H])c([H])c1[H]","[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]","InChI=1S/C7H7NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4,8,11H,(H,9,10)","[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-e518cdc230f15b69-16-F]","[NOEC]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 69 "[cis,cis-muconate]","TRS_0_3_65","[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H]>>[H]OC(=O)C(OC1([H])C([H])=C(C(=O)O[H])C([H])=C([H])C1([H])O[H])=C([H])[H]","[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H]","InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)","[H]OC(=O)C(OC1([H])C([H])=C(C(=O)O[H])C([H])=C([H])C1([H])O[H])=C([H])[H]","InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)","1","[MNXM337]","16","[RR-02-b64ad57dc9b584cb-16-F]","[4.1.3.45]","0.0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 70 "[cis,cis-muconate]","TRS_0_3_99","[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]>>[H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H].[H]O[H]","[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]","InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3","[H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]","InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2","1","[MNXM473]","16","[RR-02-47fa02d2300cc64c-16-F]","[1.2.1.39, 1.2.1.5]","1.2552725051033058","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" | |
| 71 "[cis,cis-muconate]","TRS_0_3_99","[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]>>[H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H].[H]O[H]","[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]","InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3","[H]O[H]","InChI=1S/H2O/h1H2","1","[MNXM2]","16","[RR-02-47fa02d2300cc64c-16-F]","[1.2.1.39, 1.2.1.5]","1.2552725051033058","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","3" |