Mercurial > repos > tduigou > rp2biosensor
view test-data/rp2-results-lactate.csv @ 1:b7713d32248b draft
"planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
| author | tduigou |
|---|---|
| date | Fri, 25 Feb 2022 07:16:18 +0000 |
| parents | |
| 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","Iteration" "[Lactate]","TRS_0_0_16","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OO[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OO[H]","InChI=1S/H2O2/c1-2/h1-2H","1","[H2O2]","12","[RR-02-0f2f669fd09feecb-12-F]","[1.1.3.15]","1.9912260756924949","0" "[Lactate]","TRS_0_0_0","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>O=C=O.[H]OC(=O)C([H])([H])[H].[H]O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","O=C=O","InChI=1S/CO2/c2-1-3","0","[None]","12","[RR-02-b16ab75ce6b1652b-12-F]","[1.13.12.4]","0.4771212547196624","0" "[Lactate]","TRS_0_0_0","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>O=C=O.[H]OC(=O)C([H])([H])[H].[H]O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C([H])([H])[H]","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","0","[None]","12","[RR-02-b16ab75ce6b1652b-12-F]","[1.13.12.4]","0.4771212547196624","0" "[Lactate]","TRS_0_0_0","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>O=C=O.[H]OC(=O)C([H])([H])[H].[H]O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]O[H]","InChI=1S/H2O/h1H2","0","[None]","12","[RR-02-b16ab75ce6b1652b-12-F]","[1.13.12.4]","0.4771212547196624","0" "[Lactate]","TRS_0_0_1","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[H]OC(=O)C(=O)C([H])([H])[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H+]","InChI=1S","0","[None]","12","[RR-02-e05ab0598ab19e8d-12-F, RR-02-d8f9ac0f4d452ee3-12-F]","[1.1, 1.1.99.6, NOEC, 1.1.2.4, 1.1.2.5, 1.1.2.3, 1.1.3.15]","1.146128035678238","0" "[Lactate]","TRS_0_0_1","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[H]OC(=O)C(=O)C([H])([H])[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C(=O)C([H])([H])[H]","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","0","[None]","12","[RR-02-e05ab0598ab19e8d-12-F, RR-02-d8f9ac0f4d452ee3-12-F]","[1.1, 1.1.99.6, NOEC, 1.1.2.4, 1.1.2.5, 1.1.2.3, 1.1.3.15]","1.146128035678238","0" "[Lactate]","TRS_0_0_10","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[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)","0","[None]","12","[RR-02-43f404b26a55dcbd-12-F]","[NOEC]","3.8716313045375537","0" "[Lactate]","TRS_0_0_10","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)","0","[None]","12","[RR-02-43f404b26a55dcbd-12-F]","[NOEC]","3.8716313045375537","0" "[Lactate]","TRS_0_0_11","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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])[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C([H])([H])C([H])([H])[H]","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)","0","[None]","12","[RR-02-6de369a5351591a9-12-F, RR-02-a93231016ebae32b-12-F]","[2.8.3.1]","0.3010299956639812","0" "[Lactate]","TRS_0_0_11","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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])[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)","0","[None]","12","[RR-02-6de369a5351591a9-12-F, RR-02-a93231016ebae32b-12-F]","[2.8.3.1]","0.3010299956639812","0" "[Lactate]","TRS_0_0_12","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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])[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C([H])([H])[H]","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","0","[None]","12","[RR-02-e22f16e8849172d1-12-F, RR-02-a961d028b7bf2d1c-12-F]","[2.8.3.1]","0.0","0" "[Lactate]","TRS_0_0_12","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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])[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[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/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)","0","[None]","12","[RR-02-e22f16e8849172d1-12-F, RR-02-a961d028b7bf2d1c-12-F]","[2.8.3.1]","0.0","0" "[Lactate]","TRS_0_0_13","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])C(=O)C([H])(O[H])C([H])([H])[H].[H]O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C(=O)C([H])([H])C(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)","0","[None]","12","[RR-02-459fd699d8953124-12-F]","[3.7.1.-]","0.0","0" "[Lactate]","TRS_0_0_13","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])C(=O)C([H])(O[H])C([H])([H])[H].[H]O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]O[H]","InChI=1S/H2O/h1H2","0","[None]","12","[RR-02-459fd699d8953124-12-F]","[3.7.1.-]","0.0","0" "[Lactate]","TRS_0_0_14","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OC(=O)C([H])([H])C([H])(O[H])C(=O)O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C(=O)C([H])([H])[H]","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","0","[None]","12","[RR-02-9d2cdd897be3726b-12-F]","[1.1.99.7]","2.3598354823398884","0" "[Lactate]","TRS_0_0_14","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OC(=O)C([H])([H])C([H])(O[H])C(=O)O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C([H])([H])C([H])(O[H])C(=O)O[H]","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)","0","[None]","12","[RR-02-9d2cdd897be3726b-12-F]","[1.1.99.7]","2.3598354823398884","0" "[Lactate]","TRS_0_0_15","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OC(=O)C([H])([H])C([H])([H])C([H])(O[H])C(=O)O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C(=O)C([H])([H])[H]","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","0","[None]","12","[RR-02-d8f15543ab7442b8-12-F]","[1.1.99.40]","2.0374264979406242","0" "[Lactate]","TRS_0_0_15","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OC(=O)C([H])([H])C([H])([H])C([H])(O[H])C(=O)O[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C([H])([H])C([H])([H])C([H])(O[H])C(=O)O[H]","InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)","0","[None]","12","[RR-02-d8f15543ab7442b8-12-F]","[1.1.99.40]","2.0374264979406242","0" "[Lactate]","TRS_0_0_16","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]OO[H]","[H]OC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)","[H]OC(=O)C(=O)C([H])([H])[H]","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)","0","[None]","12","[RR-02-0f2f669fd09feecb-12-F]","[1.1.3.15]","1.9912260756924949","0" 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