Mercurial > repos > tduigou > rp2biosensor

annotate test-data/rp2-results-lactate.csv @ 1:b7713d32248b draft

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"planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
author tduigou
date Fri, 25 Feb 2022 07:16:18 +0000
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
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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","Iteration"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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2 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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3 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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4 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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5 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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6 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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7 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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8 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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9 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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10 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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11 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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12 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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13 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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14 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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15 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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16 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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17 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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18 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
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parents:
diff changeset
19 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
20 "[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"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
21 "[Lactate]","TRS_0_0_17","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(C([H])([H])[H])c(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])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])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(O[H])c2c([H])c([H])c([H])c([H])c12","[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-02-79c08f25494179d5-12-F]","[1.1.2.3]","2.004321373782642","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
22 "[Lactate]","TRS_0_0_17","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(C([H])([H])[H])c(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])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])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(O[H])c2c([H])c([H])c([H])c([H])c12","[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]Oc1c(C([H])([H])[H])c(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])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])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(O[H])c2c([H])c([H])c([H])c([H])c12","InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3","0","[None]","12","[RR-02-79c08f25494179d5-12-F]","[1.1.2.3]","2.004321373782642","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
23 "[Lactate]","TRS_0_0_18","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(C([H])([H])[H])c(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])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(O[H])c2c([H])c([H])c([H])c([H])c12","[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-02-7530338c72b95f2c-12-F]","[NOEC]","2.004321373782642","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
24 "[Lactate]","TRS_0_0_18","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(C([H])([H])[H])c(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])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(O[H])c2c([H])c([H])c([H])c([H])c12","[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]Oc1c(C([H])([H])[H])c(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])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(O[H])c2c([H])c([H])c([H])c([H])c12","InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3","0","[None]","12","[RR-02-7530338c72b95f2c-12-F]","[NOEC]","2.004321373782642","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
25 "[Lactate]","TRS_0_0_19","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c(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])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])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])c1C([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-c8cc907d739c0a47-12-F, RR-02-6a52a747c653fd29-12-F]","[NOEC, 1.1.2.3]","1.2041199826559248","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
26 "[Lactate]","TRS_0_0_19","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c(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])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])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])c1C([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]Oc1c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c(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])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])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])c1C([H])([H])[H]","InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3","0","[None]","12","[RR-02-c8cc907d739c0a47-12-F, RR-02-6a52a747c653fd29-12-F]","[NOEC, 1.1.2.3]","1.2041199826559248","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
27 "[Lactate]","TRS_0_0_2","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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)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-02-703a044f89740bc7-12-F, RR-02-e1f2ee116cf6c897-12-F]","[1.1.1.1, 1.1.1.27, 1.1.1.40, 1.1.1, 1.1.1.28]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
28 "[Lactate]","TRS_0_0_2","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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)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-02-703a044f89740bc7-12-F, RR-02-e1f2ee116cf6c897-12-F]","[1.1.1.1, 1.1.1.27, 1.1.1.40, 1.1.1, 1.1.1.28]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
29 "[Lactate]","TRS_0_0_2","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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)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]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)","0","[None]","12","[RR-02-703a044f89740bc7-12-F, RR-02-e1f2ee116cf6c897-12-F]","[1.1.1.1, 1.1.1.27, 1.1.1.40, 1.1.1, 1.1.1.28]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
30 "[Lactate]","TRS_0_0_20","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c(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])c1C([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-a4f6e0a6d0bf7d08-12-F]","[NOEC]","1.2041199826559248","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
31 "[Lactate]","TRS_0_0_20","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C(=O)C([H])([H])[H].[H]Oc1c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c(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])c1C([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]Oc1c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c(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])c1C([H])([H])[H]","InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3","0","[None]","12","[RR-02-a4f6e0a6d0bf7d08-12-F]","[NOEC]","1.2041199826559248","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
32 "[Lactate]","TRS_0_0_21","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(Cl)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])(Cl)C([H])([H])[H]","InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)","0","[None]","12","[RR-02-3824ef92b8d09cff-12-F]","[3.8.1.2]","0.0","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
33 "[Lactate]","TRS_0_0_21","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(Cl)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-02-3824ef92b8d09cff-12-F]","[3.8.1.2]","0.0","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
34 "[Lactate]","TRS_0_0_22","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(OC(=O)C([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([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])(OC(=O)C([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H]","InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)","0","[None]","12","[RR-02-1a1038672b458e1b-12-F]","[6.1.2.1]","0.0","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
35 "[Lactate]","TRS_0_0_22","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(OC(=O)C([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H].[H]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([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]OC1([H])C([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C1([H])O[H]","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)","0","[None]","12","[RR-02-1a1038672b458e1b-12-F]","[6.1.2.1]","0.0","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
36 "[Lactate]","TRS_0_0_23","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(OC1([H])C([H])(N=C(O[H])C([H])([H])[H])C([H])(O[H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C1([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([H])(OC1([H])C([H])(N=C(O[H])C([H])([H])[H])C([H])(O[H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C1([H])O[H])C([H])([H])[H]","InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)","0","[None]","12","[RR-02-a939576810afbe49-12-F, RR-02-b567375248e34b38-12-F]","[4.2.1.126, NOEC]","0.0","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
37 "[Lactate]","TRS_0_0_23","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(OC1([H])C([H])(N=C(O[H])C([H])([H])[H])C([H])(O[H])OC([H])(C([H])([H])OP(=O)(O[H])O[H])C1([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-a939576810afbe49-12-F, RR-02-b567375248e34b38-12-F]","[4.2.1.126, NOEC]","0.0","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
38 "[Lactate]","TRS_0_0_24","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(OS(=O)(=O)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([H])(OS(=O)(=O)O[H])C([H])([H])[H]","InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)","0","[None]","12","[RR-02-826d392a639e253a-12-F, RR-02-0fe8bebea7901040-12-F]","[3.1.6.17]","1.2041199826559248","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
39 "[Lactate]","TRS_0_0_24","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])(OS(=O)(=O)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-02-826d392a639e253a-12-F, RR-02-0fe8bebea7901040-12-F]","[3.1.6.17]","1.2041199826559248","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
40 "[Lactate]","TRS_0_0_25","[H]OC(=O)C([H])(O[H])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-02-65c436d265f4b8d2-12-F]","[4.1.1.101]","0.4771212547196624","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
41 "[Lactate]","TRS_0_0_26","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])([H])N=C(O[H])C([H])(N=C(O[H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H])C([H])([H])SC(=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([H])([H])N=C(O[H])C([H])(N=C(O[H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H])C([H])([H])SC(=O)C([H])(O[H])C([H])([H])[H]","InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)","0","[None]","12","[RR-02-d09c2bc4f92b7c65-12-F]","[3.1.2.6, 3.1.2.12]","2.0791812460476247","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
42 "[Lactate]","TRS_0_0_26","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC(=O)C([H])([H])N=C(O[H])C([H])(N=C(O[H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H])C([H])([H])SC(=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-d09c2bc4f92b7c65-12-F]","[3.1.2.6, 3.1.2.12]","2.0791812460476247","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
43 "[Lactate]","TRS_0_0_27","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC([H])(C([H])=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([H])(C([H])=O)C([H])([H])[H]","InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3","0","[None]","12","[RR-02-b63507993feb8480-12-F]","[1.2.1.22, 1.2.1.23, 1.2.1.3, 1.2.1]","0.6989700043360189","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
44 "[Lactate]","TRS_0_0_27","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]OC([H])(C([H])=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-b63507993feb8480-12-F]","[1.2.1.22, 1.2.1.23, 1.2.1.3, 1.2.1]","0.6989700043360189","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
45 "[Lactate]","TRS_0_0_3","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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)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-02-18446c2755f2a486-12-F, RR-02-c38da5ae62ad0645-12-F]","[1.1.1.28, 1.1.1.27]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
46 "[Lactate]","TRS_0_0_3","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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)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-02-18446c2755f2a486-12-F, RR-02-c38da5ae62ad0645-12-F]","[1.1.1.28, 1.1.1.27]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
47 "[Lactate]","TRS_0_0_3","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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)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]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)","0","[None]","12","[RR-02-18446c2755f2a486-12-F, RR-02-c38da5ae62ad0645-12-F]","[1.1.1.28, 1.1.1.27]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
48 "[Lactate]","TRS_0_0_4","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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(O[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)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-02-111b5f35615a9778-12-F, RR-02-96a3f3a3773aa128-12-F]","[1.1.1.28, 1.1.1.27]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
49 "[Lactate]","TRS_0_0_4","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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(O[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)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-02-111b5f35615a9778-12-F, RR-02-96a3f3a3773aa128-12-F]","[1.1.1.28, 1.1.1.27]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
50 "[Lactate]","TRS_0_0_4","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H+].[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(O[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)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]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(O[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/C21H28N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1,3-4,7-8,10-11,13-16,20-21,28-31H,2,5-6H2,(H2,22,32)(H,34,35)(H,36,37)(H,23,24,33)","0","[None]","12","[RR-02-111b5f35615a9778-12-F, RR-02-96a3f3a3773aa128-12-F]","[1.1.1.28, 1.1.1.27]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
51 "[Lactate]","TRS_0_0_5","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]C(=O)C(=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]C(=O)C(=O)C([H])([H])[H]","InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3","0","[None]","12","[RR-02-4618918bd2c2aed8-12-F]","[4.2.1.130]","1.1139433523068367","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
52 "[Lactate]","TRS_0_0_5","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]C(=O)C(=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-02-4618918bd2c2aed8-12-F]","[4.2.1.130]","1.1139433523068367","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
53 "[Lactate]","TRS_0_0_6","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]C(=O)C([H])([H])[H].[H]OC([H])=O","[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([H])=O","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)","0","[None]","12","[RR-02-3b17631b139b7278-12-F]","[4.1.2.36]","2.5843312243675305","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
54 "[Lactate]","TRS_0_0_6","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]C(=O)C([H])([H])[H].[H]OC([H])=O","[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]C(=O)C([H])([H])[H]","InChI=1S/C2H4O/c1-2-3/h2H,1H3","0","[None]","12","[RR-02-3b17631b139b7278-12-F]","[4.1.2.36]","2.5843312243675305","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
55 "[Lactate]","TRS_0_0_7","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]C([H])([H])C1([H])OC(=O)C([H])(C([H])([H])[H])OC1=O.[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-c150f02ac703364b-12-F]","[NOEC]","3.8716313045375537","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
56 "[Lactate]","TRS_0_0_7","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]C([H])([H])C1([H])OC(=O)C([H])(C([H])([H])[H])OC1=O.[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]C([H])([H])C1([H])OC(=O)C([H])(C([H])([H])[H])OC1=O","InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3","0","[None]","12","[RR-02-c150f02ac703364b-12-F]","[NOEC]","3.8716313045375537","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
57 "[Lactate]","TRS_0_0_8","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[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)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-02-8045f9132c7365e1-12-F]","[1.3.1.110]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
58 "[Lactate]","TRS_0_0_8","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[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)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]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)","0","[None]","12","[RR-02-8045f9132c7365e1-12-F]","[1.3.1.110]","1.146128035678238","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
59 "[Lactate]","TRS_0_0_9","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])O[H])c2n1[H].[H]OC(=O)C([H])(OP(=O)(O[H])O[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])(OP(=O)(O[H])O[H])C([H])([H])[H]","InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)","0","[None]","12","[RR-02-d57a0dc5399d7e51-12-F]","[NOEC]","3.8716313045375537","0"
b7713d32248b "planemo upload commit f40274f6b9f6a15eb4022aab21286d4c96cd8475-dirty"
tduigou
parents:
diff changeset
60 "[Lactate]","TRS_0_0_9","[H]OC(=O)C([H])(O[H])C([H])([H])[H]>>[H]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])O[H])c2n1[H].[H]OC(=O)C([H])(OP(=O)(O[H])O[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]N=c1nc(O[H])c2nc([H])n(C3([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[H])C([H])(O[H])C3([H])O[H])c2n1[H]","InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)","0","[None]","12","[RR-02-d57a0dc5399d7e51-12-F]","[NOEC]","3.8716313045375537","0"