annotate test-data/results_retropath2.csv @ 2:8a04f97b785d draft

"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"

"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"
"[target]","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"
"[target]","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"
"[target]","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]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"
"[target]","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"