Mercurial > repos > tduigou > rptools_rpranker
changeset 2:f9f7670fd5a6 draft
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/rptools commit 2333b7b56422febf439cd9f4cd3e6eda858b2690
| author | tduigou |
|---|---|
| date | Tue, 28 Mar 2023 12:10:40 +0000 |
| parents | f931d3af3aa2 |
| children | ced1c8152efe |
| files | macros.xml rpranker.xml test-data/1-rp2_metnet.csv test-data/2-sink.csv test-data/3-rp2paths_compounds.tsv test-data/4-rp2paths_pathways.csv test-data/lycopene_ranked_pathways.csv test-data/medium.fmt.a.csv test-data/minimal_medium.csv test-data/pathway.xml test-data/ranked_pathways.csv test-data/rp_001_0001.xml test-data/rp_001_0006.xml test-data/rp_001_0011.xml test-data/rp_002_0001.xml test-data/rp_002_0011.xml test-data/rp_002_0021.xml test-data/rp_013_0001.xml test-data/scored_pathway.xml |
| diffstat | 19 files changed, 1922 insertions(+), 3558 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,15 @@ +<macros> + <token name="@TOOL_VERSION@">6.2.3</token> + <token name="@VERSION_SUFFIX@">0</token> + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">rptools</requirement> + <yield/> + </requirements> + </xml> + <xml name="creator"> + <creator> + <organization name="BioRetroSynth" url="https://github.com/brsynth"/> + </creator> + </xml> +</macros>
--- a/rpranker.xml Wed Nov 16 14:54:07 2022 +0000 +++ b/rpranker.xml Tue Mar 28 12:10:40 2023 +0000 @@ -1,21 +1,25 @@ <tool id="rptools_rpranker" name="Rank Pathways" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.09"> <description>Rank heterologous pathways according to their global score</description> <macros> - <token name="@VERSION_SUFFIX@">0</token> - <token name="@TOOL_VERSION@">5.13.1</token> + <import>macros.xml</import> </macros> - <requirements> - <requirement type="package" version="@TOOL_VERSION@">rptools</requirement> - </requirements> + <expand macro="requirements"/> <stdio> <regex match="WARNING" level="warning" /> <regex match="ERROR" level="fatal" /> </stdio> <command detect_errors="exit_code"><![CDATA[ + #for $file in $pathway_collection + ln -s '$file' '$file.element_identifier' && + #end for + python -m rptools.rprank --pathways - #set files = ' '.join([ '\'%s\'' % $file for $file in $pathway_collection]) - $files + + #for $file in $pathway_collection + '$file.element_identifier' + #end for + > '$sorted_pathways' ]]></command> <inputs> @@ -27,15 +31,15 @@ <tests> <test> <!-- test 1: check if identical outputs are produced with default parameters --> - <param name="pathway_collection" value="rp_003_0261.xml,rp_003_0131.xml,rp_003_0001.xml,rp_002_0021.xml,rp_002_0011.xml,rp_002_0001.xml,rp_001_0011.xml,rp_001_0006.xml,rp_001_0001.xml"/> - <output name="sorted_pathways" file="lycopene_ranked_pathways.csv" ftype="csv" compare="diff" sort="true" /> + <param name="pathway_collection" value="rp_003_0261.xml,rp_003_0131.xml,rp_003_0001.xml"/> + <output name="sorted_pathways" file="ranked_pathways.csv" ftype="csv" compare="diff" sort="true" /> </test> </tests> <help><![CDATA[ Rank Pathways ================ -Sort a list of pathways according to their global score. +Sort a list of pathways according to their global score. Input ----- @@ -48,24 +52,9 @@ ------ * **Ranked Pathways**\ : Sorted names and scores of pathways - -Project Links ------------------- - -* `GitHub <https://github.com/brsynth/rptools/tree/master/rptools/rprank>`_ - -License -------- - -* `MIT <https://github.com/brsynth/rptools/blob/master/LICENSE>`_ - -Acknowledgments ---------------- - -* Thomas Duigou - ]]></help> - <creator> - <person givenName="Joan" familyName="Hérisson" email="joan.herisson@univ-evry.fr" identifier="https://orcid.org/0000-0001-9741-0847" /> - </creator> + <expand macro="creator"/> + <citations> + <citation type="doi">10.1038/s41467-022-32661-x</citation> + </citations> </tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/1-rp2_metnet.csv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,9 @@ +"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" 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+"[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" +"[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" +"[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" +"[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"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2-sink.csv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,630 @@ +"Name","InChI" +"MNXM3","InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)" +"MNXM1","InChI=1S/p+1" +"MNXM7","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)" +"MNXM790","InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)" +"MNXM13","InChI=1S/CO2/c2-1-3" +"MNXM188","InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" +"MNXM91","InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)" +"MNXM11","InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)" +"MNXM1489","InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)" +"MNXM30","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)" +"MNXM82","InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)" +"MNXM9","InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" +"MNXM2","InChI=1S/H2O/h1H2" +"MNXM1351","InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)" +"MNXM66","InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" +"MNXM31","InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)" +"MNXM26","InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" +"MNXM27","InChI=1S/Na/q+1" +"MNXM334","InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)" +"MNXM125","InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)" +"MNXM32180","InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)" +"MNXM460","InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" +"MNXM74","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)" +"MNXM118","InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" +"MNXM89557","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" +"MNXM1668","InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)" +"MNXM38","InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)" +"MNXM7354","InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)" +"MNXM111","InChI=1S/Fe/q+2" +"MNXM33","InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p+1" +"MNXM883","InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)" +"MNXM164143","InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)" +"MNXM1706","InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)" +"MNXM158","InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" +"MNXM492","InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)" +"MNXM1135","InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)" +"MNXM960","InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)" +"MNXM662","InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1" +"MNXM6","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)" +"MNXM1565","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" +"MNXM5","InChI=1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1" +"MNXM34808","InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)25-16(14-19)15-24-26(21,22)23-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)" +"MNXM402","InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" +"MNXM14","InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)" +"MNXM53","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" +"MNXM866","InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)" +"MNXM94","InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" +"MNXM168","InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" +"MNXM625","InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)" +"MNXM10","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)" +"MNXM1744","InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" +"MNXM8","InChI=1S/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1" +"MNXM90191","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" +"MNXM704","InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)" +"MNXM377","InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" +"MNXM360","InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)" +"MNXM411","InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)" +"MNXM529","InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" +"MNXM1017","InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" +"MNXM458","InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" +"MNXM199","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" +"MNXM20","InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" +"MNXM238","InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)" +"MNXM2125","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)" +"MNXM29","InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" +"MNXM75","InChI=1S/C2H4O/c1-2-3/h2H,1H3" +"MNXM417","InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)" +"MNXM75116","InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)" +"MNXM31536","InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)" +"MNXM75132","InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)" +"MNXM857","InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)" +"MNXM56168","InChI=1S/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)" +"MNXM21","InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)" +"MNXM12","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)" +"MNXM1423","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)" +"MNXM48464","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)" +"MNXM218","InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" +"MNXM15","InChI=1S/H3N/h1H3" +"MNXM42","InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" +"MNXM147","InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" +"MNXM364","InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)" +"MNXM16","InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1" +"MNXM114087","InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)" +"MNXM1106","InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3" +"MNXM49","InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)" +"MNXM105630","InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)" +"MNXM45","InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)" +"MNXM32","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" +"MNXM286","InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)" +"MNXM90332","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)" +"MNXM368","InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)" +"MNXM90960","InChI=1S/Co/q+2" +"MNXM344","InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)" +"MNXM546","InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)" +"MNXM58","InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" +"MNXM89689","InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" +"MNXM1455","InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)" +"MNXM761","InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" +"MNXM15900","InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)" +"MNXM242","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2" +"MNXM216","InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" +"MNXM274","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" +"MNXM228","InChI=1S/NO/c1-2" +"MNXM579","InChI=1S/N2O/c1-2-3" +"MNXM95","InChI=1S/K/q+1" +"MNXM816","InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" +"MNXM46","InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)" +"MNXM63488","InChI=1S/C37H59N7O20/c1-13(30(52)43-20(9-10-23(48)49)33(55)44-19(8-6-7-18(38)35(58)59)32(54)40-14(2)34(56)57)39-31(53)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(51)26(50)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,50-51H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,46)(H,42,47)(H,43,52)(H,44,55)(H,48,49)(H,56,57)(H,58,59)" +"MNXM59271","InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32)" +"MNXM60","InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" +"MNXM40","InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)" +"MNXM584","InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)" +"MNXM490","InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)" +"MNXM519","InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)" +"MNXM235","InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" +"MNXM75104","InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)" +"MNXM75102","InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)" +"MNXM152","InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)" +"MNXM257","InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)" +"MNXM73","InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)" +"MNXM23","InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" +"MNXM393","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)" +"MNXM310","InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3" +"MNXM909","InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" +"MNXM622","InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)" +"MNXM138","InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)" +"MNXM1453","InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)" +"MNXM954","InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)" +"MNXM1756","InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)" +"MNXM1152","InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)" +"MNXM37","InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" +"MNXM356","InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" +"MNXM757","InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)" +"MNXM717","InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)" +"MNXM39","InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" +"MNXM195","InChI=1S/H2/h1H" +"MNXM179","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" +"MNXM232","InChI=1S/C49H74O4/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/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3" +"MNXM191","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" +"MNXM107505","InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2" +"MNXM1675","InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)" +"MNXM2387","InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" +"MNXM77","InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)" +"MNXM142","InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)" +"MNXM2011","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" +"MNXM98","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" +"MNXM5663","InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2" +"MNXM41","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2" +"MNXM256","InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1" +"MNXM236","InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)" +"MNXM342","InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)" +"MNXM554","InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)" +"MNXM547","InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)" +"MNXM1177","InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)" +"MNXM1949","InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)" +"MNXM89588","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)" +"MNXM331","InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" +"MNXM156","InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" +"MNXM150642","InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)" +"MNXM4391","InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3" +"MNXM76","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)" +"MNXM34809","InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)" +"MNXM51","InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)" +"MNXM1561","InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)" +"MNXM1246","InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)" +"MNXM1464","InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)" +"MNXM270","InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)" +"MNXM234","InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)" +"MNXM685","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2" +"MNXM901","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)" +"MNXM55","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" +"MNXM440","InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)" +"MNXM1397","InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)" +"MNXM1408","InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)" +"MNXM1333","InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)" +"MNXM17","InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)" +"MNXM2504","InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)" +"MNXM370","InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)" +"MNXM61025","InChI=1S/C42H72O36/c43-1-9(51)17(53)31(10(52)2-44)73-38-26(62)20(56)33(12(4-46)68-38)75-40-28(64)22(58)35(14(6-48)70-40)77-42-30(66)24(60)36(16(8-50)72-42)78-41-29(65)23(59)34(15(7-49)71-41)76-39-27(63)21(57)32(13(5-47)69-39)74-37-25(61)19(55)18(54)11(3-45)67-37/h1,9-42,44-66H,2-8H2" +"MNXM598","InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)" +"MNXM145","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)" +"MNXM186","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)" +"MNXM314","InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" +"MNXM214","InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)" +"MNXM446","InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)" +"MNXM397","InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)" +"MNXM51019","InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)" +"MNXM6409","InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)" +"MNXM160","InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)" +"MNXM429","InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)" +"MNXM285","InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" +"MNXM306","InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)" +"MNXM394","InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)" +"MNXM1376","InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)" +"MNXM1847","InChI=1S/Ni" +"MNXM374","InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)" +"MNXM161","InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)" +"MNXM311","InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" +"MNXM1648","InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)" +"MNXM654","InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)" +"MNXM456","InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)" +"MNXM25","InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" +"MNXM61","InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" +"MNXM2124","InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)" +"MNXM694","InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" +"MNXM486","InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)" +"MNXM32178","InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)" +"MNXM246","InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1" +"MNXM266","InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)" +"MNXM461","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2" +"MNXM237","InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)" +"MNXM79","InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)" +"MNXM80","InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)" +"MNXM162245","InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)" +"MNXM258","InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)" +"MNXM271","InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)" +"MNXM1636","InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)" +"MNXM826","InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)" +"MNXM1799","InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)" +"MNXM131","InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" +"MNXM69","InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)" +"MNXM1515","InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)" +"MNXM2246","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" +"MNXM90941","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2" +"MNXM325","InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)" +"MNXM649","InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)" +"MNXM558","InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3" +"MNXM2178","InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3" +"MNXM34810","InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)" +"MNXM108","InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)" +"MNXM222","InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" +"MNXM946","InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)" +"MNXM2680","InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)" +"MNXM174","InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)" +"MNXM481","InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)" +"MNXM196","InChI=1S/Fe/q+3" +"MNXM303","InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" +"MNXM1505","InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)" +"MNXM1786","InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)" +"MNXM57","InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)" +"MNXM151","InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)" +"MNXM509","InChI=1S/C51H72O2/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/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3" +"MNXM223","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" +"MNXM2825","InChI=1S/C27H42N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/q-3" +"MNXM53290","InChI=1S/C26H43N9O12/c1-16(37)34(46)10-4-7-18-24(42)29-13-22(40)27-12-21(39)28-14-23(41)30-19(6-3-9-33(45)15-36)25(43)32-20(26(44)31-18)8-5-11-35(47)17(2)38/h15,18-20,45-47H,3-14H2,1-2H3,(H,27,40)(H,28,39)(H,29,42)(H,30,41)(H,31,44)(H,32,43)" +"MNXM1645","InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)" +"MNXM2245","InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" +"MNXM63489","InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)" +"MNXM143","InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)" +"MNXM32389","InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)" +"MNXM1219","InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)" +"MNXM140","InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" +"MNXM507","InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)" +"MNXM607","InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)" +"MNXM70","InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" +"MNXM1178","InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)" +"MNXM791","InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)" +"MNXM2179","InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)" +"MNXM4641","InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2" +"MNXM1189","InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)" +"MNXM113","InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)" +"MNXM338","InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)" +"MNXM1170","InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)" +"MNXM750","InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" +"MNXM159","InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)" +"MNXM312","InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)" +"MNXM1176","InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)" +"MNXM93","InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)" +"MNXM183","InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)" +"MNXM51279","InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)" +"MNXM63","InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)" +"MNXM45856","InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)" +"MNXM362","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2" +"MNXM465","InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)" +"MNXM252","InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)" +"MNXM1446","InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)" +"MNXM51017","InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)" +"MNXM281","InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)" +"MNXM1062","InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)" +"MNXM245","InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)" +"MNXM3630","InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)" +"MNXM4026","InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)" +"MNXM259","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" +"MNXM341","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" +"MNXM448","InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)" +"MNXM418","InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)" +"MNXM599","InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)" +"MNXM114295","InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)" +"MNXM3015","InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)" +"MNXM1202","InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)" +"MNXM439","InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" +"MNXM1487","InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)" +"MNXM19","InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)" +"MNXM89612","InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" +"MNXM404","InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" +"MNXM899","InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)" +"MNXM90126","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)" +"MNXM149","InChI=1S/Zn/q+2" +"MNXM1488","InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" +"MNXM1563","InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)" +"MNXM4","InChI=1S/O2/c1-2" +"MNXM220","InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)" +"MNXM1792","InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)" +"MNXM1694","InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)" +"MNXM57404","InChI=1S/C145H262N2O74P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-104(165)202-89(67-61-55-49-43-36-30-24-18-12-5)73-106(167)206-130-108(147-102(163)72-88(66-60-54-48-42-35-29-23-17-11-4)201-103(164)68-62-56-50-44-37-31-25-19-13-6)134(198-83-99-111(170)129(205-105(166)71-87(154)65-59-53-47-41-34-28-22-16-10-3)107(135(203-99)221-225(194,195)196)146-101(162)70-86(153)64-58-52-46-40-33-27-21-15-9-2)204-100(128(130)218-222(185,186)187)84-199-143(140(179)180)75-97(214-145(142(183)184)76-98(213-144(141(181)182)74-90(155)110(169)121(215-144)92(157)78-149)127(125(217-145)95(160)81-152)210-137-117(176)112(171)109(168)85(7)200-137)126(124(216-143)94(159)80-151)211-139-119(178)131(133(220-224(191,192)193)122(208-139)93(158)79-150)212-138-118(177)115(174)132(219-223(188,189)190)123(209-138)96(161)82-197-136-116(175)113(172)114(173)120(207-136)91(156)77-148/h85-100,107-139,148-161,168-178H,8-84H2,1-7H3,(H,146,162)(H,147,163)(H,179,180)(H,181,182)(H,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)(H2,194,195,196)" +"MNXM55194","InChI=1S/C151H272N2O79P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-106(172)211-90(67-61-55-49-43-36-30-24-18-12-5)73-108(174)216-134-110(153-104(170)72-89(66-60-54-48-42-35-29-23-17-11-4)210-105(171)68-62-56-50-44-37-31-25-19-13-6)139(207-84-101-114(178)133(215-107(173)71-88(161)65-59-53-47-41-34-28-22-16-10-3)109(140(213-101)232-236(203,204)205)152-103(169)70-87(160)64-58-52-46-40-33-27-21-15-9-2)214-102(132(134)229-233(194,195)196)85-208-149(146(188)189)75-98(225-151(148(192)193)76-99(224-150(147(190)191)74-91(162)112(176)125(226-150)93(164)78-155)131(129(228-151)96(167)81-158)220-142-120(184)115(179)111(175)86(7)209-142)130(128(227-149)95(166)80-157)221-144-122(186)135(137(230-234(197,198)199)126(218-144)94(165)79-156)223-145-123(187)136(222-143-121(185)116(180)113(177)100(82-159)212-143)138(231-235(200,201)202)127(219-145)97(168)83-206-141-119(183)117(181)118(182)124(217-141)92(163)77-154/h86-102,109-145,154-168,175-187H,8-85H2,1-7H3,(H,152,169)(H,153,170)(H,188,189)(H,190,191)(H,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)(H2,203,204,205)" +"MNXM824","InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)" +"MNXM58983","InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)" +"MNXM854","InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)" +"MNXM475","InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)" +"MNXM34739","InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)" +"MNXM87","InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)" +"MNXM75101","InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)" +"MNXM224","InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)" +"MNXM165","InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2" +"MNXM420","InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)" +"MNXM63556","InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)" +"MNXM280","InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)" +"MNXM455","InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" +"MNXM1978","InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)" +"MNXM1485","InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" +"MNXM208","InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)" +"MNXM119","InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)" +"MNXM56","InChI=1S/CH2O/c1-2/h1H2" +"MNXM422","InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2" +"MNXM192","InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" +"MNXM288","InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)" +"MNXM318","InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)" +"MNXM2646","InChI=1S/Cd" +"MNXM7343","InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)" +"MNXM795","InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)" +"MNXM1324","InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)" +"MNXM1660","InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)" +"MNXM454","InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)" +"MNXM419","InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" +"MNXM22","InChI=1S/H2O2/c1-2/h1-2H" +"MNXM414","InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)" +"MNXM1325","InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)" +"MNXM4511","InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)" +"MNXM4508","InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)" +"MNXM799","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)" +"MNXM114261","InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)" +"MNXM54163","InChI=1S/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)75-99(236-157(154(201)202)76-100(235-156(153(199)200)74-92(168)114(182)130(237-156)94(170)78-161)136(134(239-157)97(173)81-164)231-148-125(193)118(186)113(181)87(7)219-148)135(133(238-155)96(172)80-163)232-150-127(195)140(142(241-245(206,207)208)131(229-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)116(184)102(224-149)84-217-146-123(191)119(187)115(183)101(82-165)222-146)143(242-246(209,210)211)132(230-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)" +"MNXM55192","InChI=1S/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)75-100(247-163(160(210)211)76-101(246-162(159(208)209)74-93(175)116(189)134(248-162)95(177)78-167)140(138(250-163)98(180)81-170)241-153-128(201)121(194)115(188)88(7)228-153)139(137(249-161)97(179)80-169)242-156-131(204)145(147(252-256(215,216)217)135(239-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)136(240-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)118(191)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)117(190)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)" +"MNXM233","InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)" +"MNXM602","InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)" +"MNXM1265","InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)" +"MNXM17312","InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)" +"MNXM126","InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" +"MNXM275","InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)" +"MNXM133","InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)" +"MNXM114191","InChI=1S/C35H53N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/q-3" +"MNXM295","InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)" +"MNXM212","InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)" +"MNXM272","InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)" +"MNXM1626","InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)" +"MNXM332","InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)" +"MNXM659","InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3" +"MNXM194","InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1" +"MNXM144","InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" +"MNXM593","InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)" +"MNXM410","InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" +"MNXM366","InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)" +"MNXM674","InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)" +"MNXM677","InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)" +"MNXM328","InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)" +"MNXM117","InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" +"MNXM4509","InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)" +"MNXM121","InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)" +"MNXM644","InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" +"MNXM97117","InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)" +"MNXM78","InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" +"MNXM319","InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" +"MNXM92","InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)" +"MNXM89955","InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)" +"MNXM86","InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)" +"MNXM813","InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)" +"MNXM935","InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)" +"MNXM114","InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" +"MNXM132","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)" +"MNXM83","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)" +"MNXM1130","InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)" +"MNXM2040","InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)" +"MNXM34811","InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)" +"MNXM1026","InChI=1S/Mo" +"MNXM128","InChI=1S/Ca/q+2" +"MNXM134","InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)" +"MNXM1635","InChI=1S/C46H70O2/c1-10-36(2)19-11-20-37(3)21-12-22-38(4)23-13-24-39(5)25-14-26-40(6)27-15-28-41(7)29-16-30-42(8)31-17-32-43(9)35-44-33-18-34-45(47)46(44)48/h10,18,20,22,24,26,28,30,32-34,47-48H,11-17,19,21,23,25,27,29,31,35H2,1-9H3" +"MNXM2255","InChI=1S/Mn/q+2" +"MNXM231","InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" +"MNXM249","InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)" +"MNXM43","InChI=1S/ClH/h1H/p-1" +"MNXM5043","InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)" +"MNXM632","InChI=1S/Cu/q+2" +"MNXM653","InChI=1S/Mg/q+2" +"MNXM82173","InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)" +"MNXM97","InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" +"MNXM207","InChI=1S/NO3/c2-1(3)4/q-1" +"MNXM107","InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" +"MNXM100","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)" +"MNXM34","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)" +"MNXM213","InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" +"MNXM2689","InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)" +"MNXM189","InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)" +"MNXM322","InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" +"MNXM58984","InChI=1S/C139H252N2O70P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(159)193-87(66-60-54-48-42-35-29-23-17-11-5)72-104(161)197-125-106(141-100(157)71-86(65-59-53-47-41-34-28-22-16-10-4)192-101(158)67-61-55-49-43-36-30-24-18-12-6)129(190-82-97-109(164)124(196-103(160)70-85(148)64-58-52-46-40-33-27-21-15-9-3)105(130(194-97)211-215(186,187)188)140-99(156)69-84(147)63-57-51-45-39-32-26-20-14-8-2)195-98(123(125)208-212(177,178)179)83-191-137(134(171)172)75-96(204-139(136(175)176)74-95(108(163)118(206-139)91(152)78-144)203-138(135(173)174)73-88(149)107(162)117(205-138)90(151)77-143)122(121(207-137)93(154)80-146)201-133-115(170)126(128(210-214(183,184)185)119(199-133)92(153)79-145)202-132-114(169)112(167)127(209-213(180,181)182)120(200-132)94(155)81-189-131-113(168)110(165)111(166)116(198-131)89(150)76-142/h84-98,105-133,142-155,162-170H,7-83H2,1-6H3,(H,140,156)(H,141,157)(H,171,172)(H,173,174)(H,175,176)(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)" +"MNXM959","InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)" +"MNXM88","InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)" +"MNXM581","InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)" +"MNXM89582","InChI=1S/H2S/h1H2" +"MNXM1253","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)" +"MNXM365","InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)" +"MNXM969","InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)" +"MNXM340","InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)" +"MNXM511","InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1" +"MNXM1051","InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)" +"MNXM952","InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)" +"MNXM401","InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)" +"MNXM606","InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)" +"MNXM2212","InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2" +"MNXM452","InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)" +"MNXM7138","InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/CRV:8.6" +"MNXM363","InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)" +"MNXM642","InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)" +"MNXM282","InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)" +"MNXM4708","InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)" +"MNXM1860","InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)" +"MNXM361","InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)" +"MNXM353","InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)" +"MNXM351","InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)" +"MNXM346","InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)" +"MNXM441","InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)" +"MNXM612","InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" +"MNXM647","InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)" +"MNXM173","InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1" +"MNXM572","InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)" +"MNXM114097","InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)" +"MNXM392","InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)" +"MNXM1422","InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)" +"MNXM1748","InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3" +"MNXM1749","InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)" +"MNXM555","InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)" +"MNXM355","InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1" +"MNXM1434","InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2" +"MNXM1160","InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)" +"MNXM421","InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)" +"MNXM503","InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)" +"MNXM153","InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)" +"MNXM1365","InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)" +"MNXM722743","InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)" +"MNXM48596","InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)" +"MNXM298","InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)" +"MNXM1088","InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)" +"MNXM891","InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)" +"MNXM1602","InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)" +"MNXM1634","InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)" +"MNXM1667","InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)" +"MNXM162266","InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)" +"MNXM3329","InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)" +"MNXM1617","InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)" +"MNXM683","InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)" +"MNXM114220","InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)" +"MNXM243","InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)" +"MNXM784","InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)" +"MNXM766","InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)" +"MNXM90136","InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)" +"MNXM5405","InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)" +"MNXM706","InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)" +"MNXM553","InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)" +"MNXM1281","InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)" +"MNXM1458","InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)" +"MNXM32950","InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)" +"MNXM2264","InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)" +"MNXM47","InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)" +"MNXM722781","InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)" +"MNXM31746","InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)" +"MNXM513","InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)" +"MNXM1238","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)" +"MNXM1191","InChI=1S/CHNO/c2-1-3/h3H" +"MNXM759","InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)" +"MNXM825","InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)" +"MNXM738","InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)" +"MNXM636","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" +"MNXM561","InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)" +"MNXM1642","InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)" +"MNXM1641","InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)" +"MNXM1757","InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)" +"MNXM172","InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)" +"MNXM114079","InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)" +"MNXM767","InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)" +"MNXM707","InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)" +"MNXM2157","InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)" +"MNXM211","InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)" +"MNXM548","InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" +"MNXM337","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)" +"MNXM1282","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2" +"MNXM162359","InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)" +"MNXM349","InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2" +"MNXM937","InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)" +"MNXM40570","InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2" +"MNXM807","InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)" +"MNXM1742","InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)" +"MNXM565","InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)" +"MNXM648","InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)" +"MNXM811","InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)" +"MNXM1184","InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)" +"MNXM432","InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)" +"MNXM89661","InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)" +"MNXM1390","InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)" +"MNXM1255","InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" +"MNXM1199","InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)" +"MNXM1839","InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)" +"MNXM1569","InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)" +"MNXM5748","InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)" +"MNXM390","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2" +"MNXM6016","InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)" +"MNXM1004","InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)" +"MNXM386","InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)" +"MNXM451","InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)" +"MNXM1409","InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)" +"MNXM1378","InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)" +"MNXM1693","InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)" +"MNXM436","InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)" +"MNXM1384","InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)" +"MNXM88505","InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)" +"MNXM48518","InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)" +"MNXM1280","InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)" +"MNXM251","InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)" +"MNXM316","InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)" +"MNXM145568","InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)" +"MNXM535","InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)" +"MNXM75133","InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)" +"MNXM687","InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)" +"MNXM2323","InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)" +"MNXM1168","InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)" +"MNXM336","InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)" +"MNXM34740","InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)" +"MNXM32179","InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)" +"MNXM210","InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)" +"MNXM1313","InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)" +"MNXM405","InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)" +"MNXM963","InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)" +"MNXM1499","InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)" +"MNXM4545","InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)" +"MNXM463","InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)" +"MNXM453","InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)" +"MNXM580","InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)" +"MNXM198","InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2" +"MNXM164","InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" +"MNXM415","InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)" +"MNXM669","InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)" +"MNXM480","InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)" +"MNXM483","InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)" +"MNXM1627","InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)" +"MNXM4512","InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)" +"MNXM1406","InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)" +"MNXM6160","InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)" +"MNXM261","InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)" +"MNXM1456","InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)" +"MNXM2195","InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)" +"MNXM55193","InChI=1S/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)75-101(258-169(166(219)220)76-102(257-168(165(217)218)74-94(182)118(196)138(259-168)96(184)78-173)144(142(261-169)99(187)81-176)251-158-132(210)124(202)117(195)89(7)237-158)143(141(260-167)98(186)80-175)252-161-135(213)149(152(263-267(224,225)226)139(249-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)140(250-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)119(197)103(82-177)240-156)253-163-151(128(206)121(199)105(84-179)242-163)256-159-133(211)126(204)120(198)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)" +"MNXM47647","InChI=1S/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)" +"MNXM32181","InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)" +"MNXM753","InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)" +"MNXM1777","InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)" +"MNXM479745","InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)" +"MNXM733","InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)" +"MNXM705","InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)" +"MNXM1754","InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)" +"MNXM1206","InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)" +"MNXM820","InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)" +"MNXM1653","InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" +"MNXM478","InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)" +"MNXM1045","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" +"MNXM2582","InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)" +"MNXM611","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)" +"MNXM1532","InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)" +"MNXM3470","InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)" +"MNXM943","InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" +"MNXM3426","InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)" +"MNXM597","InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2" +"MNXM863","InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)" +"MNXM2449","InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3" +"MNXM6359","InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3" +"MNXM423","InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)" +"MNXM817","InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)" +"MNXM1119","InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1" +"MNXM821","InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3" +"MNXM412","InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)" +"MNXM541","InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)" +"MNXM379","InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)" +"MNXM124","InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" +"MNXM989","InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)" +"MNXM1514","InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)" +"MNXM744","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)" +"MNXM7481","InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)" +"MNXM75103","InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)" +"MNXM1763","InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)" +"MNXM90003","InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)" +"MNXM1630","InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)" +"MNXM1043","InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" +"MNXM287","InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)" +"MNXM672","InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)" +"MNXM227","InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)" +"MNXM2403","InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)" +"MNXM730","InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)" +"MNXM1954","InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)" +"MNXM1608","InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" +"MNXM1329","InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)" +"MNXM1407","InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)" +"MNXM1734","InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" +"MNXM1750","InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3" +"MNXM1403","InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" +"MNXM2112","InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" +"MNXM608","InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)" +"MNXM114390","InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)" +"MNXM1482","InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)" +"MNXM1922","InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)" +"MNXM435","InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" +"MNXM4232","InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)" +"MNXM154","InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)" +"MNXM1886","InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3" +"MNXM1870","InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)" +"MNXM1080","InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)" +"MNXM1334","InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)" +"MNXM495","InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)" +"MNXM309","InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1" +"MNXM182","InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2" +"MNXM241","InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/3-rp2paths_compounds.tsv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,8 @@ +Compound ID Structure +CMPD_0000000001 [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] +CMPD_0000000003 [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] +MNXM100 [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] +MNXM132 [H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] +MNXM34 [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] +MNXM83 [H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H] +TARGET_0000000001 [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]
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/4-rp2paths_pathways.csv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,10 @@ +"Path ID","Unique ID","Rule ID","Left","Right" +"1","TRS_0_0_1_0","RR-02-ae41ec5771136ea5-14-F","1.CMPD_0000000001","1.TARGET_0000000001" +"1","TRS_0_1_9_0","RR-02-bedda4e2f5001e0c-14-F","1.CMPD_0000000003","1.CMPD_0000000001" +"1","TRS_0_2_739_0","RR-02-90bcfd187709eb1b-14-F","1.MNXM132:1.MNXM83","1.CMPD_0000000003" +"2","TRS_0_0_1_0","RR-02-ae41ec5771136ea5-14-F","1.CMPD_0000000001","1.TARGET_0000000001" +"2","TRS_0_1_9_0","RR-02-bedda4e2f5001e0c-14-F","1.CMPD_0000000003","1.CMPD_0000000001" +"2","TRS_0_2_740_0","RR-02-0c33a3bfd9bf5ad5-14-F,RR-02-6692e4af37fbca2d-14-F","1.MNXM100:1.MNXM83","1.CMPD_0000000003" +"3","TRS_0_0_1_0","RR-02-ae41ec5771136ea5-14-F","1.CMPD_0000000001","1.TARGET_0000000001" +"3","TRS_0_1_9_0","RR-02-bedda4e2f5001e0c-14-F","1.CMPD_0000000003","1.CMPD_0000000001" +"3","TRS_0_2_742_0","RR-02-07adee9ac9c42c7d-14-F,RR-02-1494429c7e6e0694-14-F,RR-02-1d50852f3f343682-14-F,RR-02-3bf131230c6b2bf2-14-F,RR-02-58d0f0d25e47b74a-14-F,RR-02-b3db29f084fc7a81-14-F,RR-02-f9759fe03c57b29f-14-F","1.MNXM34:1.MNXM83","1.CMPD_0000000003" \ No newline at end of file
--- a/test-data/lycopene_ranked_pathways.csv Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,10 +0,0 @@ -#Name,Score -002_0001,0.9892438888549804 -003_0261,0.9863117098808288 -002_0011,0.9851486444473266 -002_0021,0.9851486444473266 -001_0001,0.9850856959819794 -001_0006,0.9850397169589996 -001_0011,0.9850397169589996 -003_0131,0.980250358581543 -003_0001,0.975385755300522
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/medium.fmt.a.csv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,3 @@ +compound_id,compound_annotation,compound_group,upper_bound,medium_name +MNXM9,pi,ion,1000,m9 +MNXM196,fe3,ion,1000,m9
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/minimal_medium.csv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,1 @@ +,minimize_flux,minimize_component
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pathway.xml Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,444 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="a03e1bf0f20b54a66f7b4ce262ea6b0f7579c0a1e47144a649b9e2e711f6b3ed" id="RP_model_001_0001" name="001_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:inchi value="InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2"/> + <brsynth:inchikey value="PPBRXRYQALVLMV-UHFFFAOYSA-N"/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="-0.0"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="-1.0"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="208.92559504464236"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25" id="MNXM1" name="MNXM1" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H+]"/> + <brsynth:inchi value="InChI=1S/p+1"/> + <brsynth:inchikey value="GPRLSGONYQIRFK-UHFFFAOYSA-N"/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="NaN"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_7d22781170c09f66099e3d92f82fe456ce2c3f02d9162656e7ca49a0cc9c7b16" id="CMPD_0000000002" name="CMPD_0000000002" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7d22781170c09f66099e3d92f82fe456ce2c3f02d9162656e7ca49a0cc9c7b16"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7d22781170c09f66099e3d92f82fe456ce2c3f02d9162656e7ca49a0cc9c7b16"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:inchi value="InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)"/> + <brsynth:inchikey value="WBYWAXJHAXSJNI-UHFFFAOYSA-N"/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="-0.0009404190769783985"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="-1.0057339449541285"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-127.1962856224608"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_70815415d0cc5bdb32d594ff385cc7e2e02e73da1f5099a321b65aa158a4cf7b" id="MNXM15" name="MNXM15" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_70815415d0cc5bdb32d594ff385cc7e2e02e73da1f5099a321b65aa158a4cf7b"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_70815415d0cc5bdb32d594ff385cc7e2e02e73da1f5099a321b65aa158a4cf7b"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="N"/> + <brsynth:inchi value="InChI=1S/H3N/h1H3"/> + <brsynth:inchikey value="QGZKDVFQNNGYKY-UHFFFAOYSA-N"/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-81.91776181003092"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251" id="MNXM13" name="MNXM13" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="O=C=O"/> + <brsynth:inchi value="InChI=1S/CO2/c2-1-3"/> + <brsynth:inchikey value="CURLTUGMZLYLDI-UHFFFAOYSA-N"/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-386.0000000000019"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="fc3a2e5cd1a81a37f4065ad4b53b9e5009ace624c22100af7e69653ca4a2eae9" id="MNXM97" name="MNXM97" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#fc3a2e5cd1a81a37f4065ad4b53b9e5009ace624c22100af7e69653ca4a2eae9"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#fc3a2e5cd1a81a37f4065ad4b53b9e5009ace624c22100af7e69653ca4a2eae9"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:inchi value="InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)"/> + <brsynth:inchikey value="COLNVLDHVKWLRT-UHFFFAOYSA-N"/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-207.07052002003908"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + </listOfSpecies> + <listOfParameters> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000_0" value="10000" constant="true"/> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_0_0" value="0" constant="true"/> + </listOfParameters> + <listOfReactions> + <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.3.1.25"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.3.1.24"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])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].N"/> + <brsynth:rp2_transfo_id value="TRS_0_1_1"/> + <brsynth:rule_id value="RR-02-3545d6ed74034d56-16-F"/> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR106649/> + <brsynth:MNXR131345/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5869134225065102"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="1.3666677776240859"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-3.619165315209898"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-20.73400284993093"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-3.619165315209898"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-2.0435274124526472"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM97" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000002" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM15" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.1.1.102"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H].[H+]>>O=C=O.[H]C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_0"/> + <brsynth:rule_id value="RR-02-caf68bc1dcd9ce0f-16-F"/> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR114372/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="1.0"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="1.3666677776240859"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-5.570411694686811"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-22.685249229407844"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-5.570411694686811"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-49.87811933289868"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000002" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM1" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM13" stoichiometry="1" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269752"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="1.3666677776240859"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-9.189577009896766"/> + <brsynth:error value="5.336452836371218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-43.41925207933883"/> + <brsynth:error value="5.336452836371218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-9.189577009896766"/> + <brsynth:error value="5.336452836371218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-51.92164674535138"/> + <brsynth:error value="5.336452836371218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000002"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM97"/> + <groups:member groups:idRef="CMPD_0000000002"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM1"/> + <groups:member groups:idRef="MNXM13"/> + <groups:member groups:idRef="MNXM15"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM1"/> + <groups:member groups:idRef="MNXM13"/> + <groups:member groups:idRef="MNXM97"/> + <groups:member groups:idRef="MNXM15"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ranked_pathways.csv Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,4 @@ +#Name,Score +rp_003_0261.xml,0.9863117098808288 +rp_003_0131.xml,0.980250358581543 +rp_003_0001.xml,0.975385755300522
--- a/test-data/rp_001_0001.xml Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,585 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> - <model metaid="a03e1bf0f20b54a66f7b4ce262ea6b0f7579c0a1e47144a649b9e2e711f6b3ed" id="RP_model_001_0001" name="001_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> - <listOfCompartments> - <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> - <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> - <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> - <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - </rdf:RDF> - </annotation> - </compartment> - </listOfCompartments> - <listOfSpecies> - <species metaid="_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4" id="MNXM8975" name="MNXM8975" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles/> - <brsynth:inchi/> - <brsynth:inchikey/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-2261.3806478863044"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_61841f05183ff06dbe77a0e01f6d73d7a890997d823ac18d9fd56bac3d4bcc39" id="MNXM24" name="MNXM24" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_61841f05183ff06dbe77a0e01f6d73d7a890997d823ac18d9fd56bac3d4bcc39"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_61841f05183ff06dbe77a0e01f6d73d7a890997d823ac18d9fd56bac3d4bcc39"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles/> - <brsynth:inchi/> - <brsynth:inchikey/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-2256.1898491337233"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0" id="MNXM83" name="MNXM83" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]"/> - <brsynth:inchi value="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)"/> - <brsynth:inchikey value="NUHSROFQTUXZQQ-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1828.3274439664424"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="OAIJSZIZWZSQBC-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="1245.5794452419402"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1" id="MNXM11" name="MNXM11" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - 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<brsynth:error value="7.250256007547839"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-3734.681829188674"/> - <brsynth:error value="7.250256007547839"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="MNXM132" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="3" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - 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<brsynth:rp2_transfo_id value="TRS_0_1_9"/> - <brsynth:rule_ids> - <brsynth:RR-02-bedda4e2f5001e0c-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR111250/> - <brsynth:MNXR111499/> - <brsynth:MNXR113543/> - <brsynth:MNXR118024/> - <brsynth:MNXR139549/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.5518755963407151"/> - <brsynth:idx_in_path value="2"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.9388532834589001"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-153.36328074340173"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - 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<brsynth:error value="44.93683979991009"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="329.6284950676197"/> - <brsynth:error value="44.93683979991009"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> - <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> - </listOfProducts> - </reaction> - </listOfReactions> - <groups:listOfGroups> - <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:fba_biomass> - <brsynth:value value="0.87699721442697"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.9388532834589001"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-1943.1937580381036"/> - <brsynth:error value="48.85909247104981"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-2011.6531081769876"/> - <brsynth:error value="48.85909247104981"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-1943.1937580381036"/> - <brsynth:error value="48.85909247104981"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-4906.1184104855465"/> - <brsynth:error value="48.85909247104981"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - <brsynth:global_score value="0.9850856959819794"/> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="rxn_1"/> - <groups:member groups:idRef="rxn_2"/> - <groups:member groups:idRef="rxn_3"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="MNXM132"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM132"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - </groups:listOfGroups> - </model> -</sbml>
--- a/test-data/rp_001_0006.xml Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,585 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> - <model metaid="_9abfd4c46acaab90583da6a3a85bb5000b25ca6dcac80825140a206a3c167d09" id="RP_model_001_0006" name="001_0006" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> - <listOfCompartments> - <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> - <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> - <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> - <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - </rdf:RDF> - </annotation> - </compartment> - </listOfCompartments> - <listOfSpecies> - <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="OAIJSZIZWZSQBC-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.22852183570574747"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="1245.5794452419402"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_212c5940beac5625a2636d3d14fbc63cc5a8107d9dd39020ac544f296debabcc" id="MNXM132" name="MNXM132" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_212c5940beac5625a2636d3d14fbc63cc5a8107d9dd39020ac544f296debabcc"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_212c5940beac5625a2636d3d14fbc63cc5a8107d9dd39020ac544f296debabcc"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]"/> - <brsynth:inchi value="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)"/> - <brsynth:inchikey value="CBIDRCWHNCKSTO-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1833.2298341488033"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_04b973bebf0de87c9fe23384ce8fd1fef71a33cbb0b827ade48cd364bf14a23a" id="MNXM36" name="MNXM36" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_04b973bebf0de87c9fe23384ce8fd1fef71a33cbb0b827ade48cd364bf14a23a"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_04b973bebf0de87c9fe23384ce8fd1fef71a33cbb0b827ade48cd364bf14a23a"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles/> - <brsynth:inchi/> - <brsynth:inchikey/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-2236.551670011945"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46" id="CMPD_0000000001" name="CMPD_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - 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<brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-1501.0650763644926"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - 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<rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:fba_biomass> - <brsynth:value value="0.8769972144269625"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.9388532834589367"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-2909.7688956370166"/> - <brsynth:error value="20.95110294460444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-2978.2282457759006"/> - <brsynth:error value="20.95110294460444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-2909.7688956370166"/> - <brsynth:error value="20.95110294460444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-4827.565693998434"/> - <brsynth:error value="20.95110294460444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - <brsynth:global_score value="0.9850397169589996"/> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="rxn_1"/> - <groups:member groups:idRef="rxn_2"/> - <groups:member groups:idRef="rxn_3"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="CMPD_0000000001"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM132"/> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="MNXM83"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM36"/> - <groups:member groups:idRef="MNXM11"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM132"/> - <groups:member groups:idRef="MNXM11"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM36"/> - <groups:member groups:idRef="MNXM8975"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM36"/> - <groups:member groups:idRef="MNXM8975"/> - </groups:listOfMembers> - </groups:group> - </groups:listOfGroups> - </model> -</sbml>
--- a/test-data/rp_001_0011.xml Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,585 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> - <model metaid="_2eda565339ba8b09cce4d7e7775c0cdc48d2829ace3c6b73d4eb3136afc453a4" id="RP_model_001_0011" name="001_0011" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> - <listOfCompartments> - <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> - <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> - <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> - <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - </rdf:RDF> - </annotation> - </compartment> - </listOfCompartments> - <listOfSpecies> - <species metaid="b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46" id="CMPD_0000000001" name="CMPD_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="YVLPJIGOMTXXLP-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.22852183570574747"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="936.7141451846444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858" id="CMPD_0000000003" name="CMPD_0000000003" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - 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<brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles/> - <brsynth:inchi/> - <brsynth:inchikey/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-2172.1728715236113"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0" id="MNXM83" name="MNXM83" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]"/> - <brsynth:inchi value="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)"/> - <brsynth:inchikey value="NUHSROFQTUXZQQ-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1828.3274439664424"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - </listOfSpecies> - <listOfParameters> - <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000_0" value="10000" constant="true"/> - <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_0_0" value="0" constant="true"/> - </listOfParameters> - <listOfReactions> - <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.29"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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])([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])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> - <brsynth:rp2_transfo_id value="TRS_0_2_739"/> - <brsynth:rule_ids> - <brsynth:RR-02-90bcfd187709eb1b-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR132232/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.5706379442030705"/> - <brsynth:idx_in_path value="1"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.9388532834589367"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-3015.9215101389987"/> - <brsynth:error value="7.250256007547839"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-3050.151185208441"/> - <brsynth:error value="7.250256007547839"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-3015.9215101389987"/> - <brsynth:error value="7.250256007547839"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-3734.681829188674"/> - <brsynth:error value="7.250256007547839"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="MNXM132" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="3" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - 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<brsynth:rp2_transfo_id value="TRS_0_1_9"/> - <brsynth:rule_ids> - <brsynth:RR-02-bedda4e2f5001e0c-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR111250/> - <brsynth:MNXR111499/> - <brsynth:MNXR113543/> - <brsynth:MNXR118024/> - <brsynth:MNXR139549/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.5518755963407151"/> - <brsynth:idx_in_path value="2"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.9388532834589367"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-153.36328074340173"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-1501.0650763644926"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - 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<brsynth:value value="162.18254376952495"/> - <brsynth:error value="12.808033567928218"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-27.202610383152432"/> - <brsynth:error value="12.808033567928218"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM35" stoichiometry="4" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> - <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> - </listOfProducts> - </reaction> - </listOfReactions> - <groups:listOfGroups> - <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:fba_biomass> - <brsynth:value value="0.8769972144269625"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.9388532834589367"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-2972.8725720434322"/> - <brsynth:error value="23.82410416982687"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-3041.3319221823162"/> - <brsynth:error value="23.82410416982687"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-2972.8725720434322"/> - <brsynth:error value="23.82410416982687"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-5262.949515936319"/> - <brsynth:error value="23.82410416982687"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - <brsynth:global_score value="0.9850397169589996"/> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="rxn_1"/> - <groups:member groups:idRef="rxn_2"/> - <groups:member groups:idRef="rxn_3"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM132"/> - <groups:member groups:idRef="MNXM83"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM24"/> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM35"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM132"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM24"/> - <groups:member groups:idRef="MNXM35"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM24"/> - <groups:member groups:idRef="MNXM35"/> - <groups:member groups:idRef="TARGET_0000000001"/> - </groups:listOfMembers> - </groups:group> - </groups:listOfGroups> - </model> -</sbml>
--- a/test-data/rp_002_0001.xml Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,588 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> - <model metaid="f9b1ff022aa2133fc1e5e5d1fbac90ac29a744e960a2774be646bc71471ed597" id="RP_model_002_0001" name="002_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> - <listOfCompartments> - <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> - <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> - <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> - <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - </rdf:RDF> - </annotation> - </compartment> - </listOfCompartments> - <listOfSpecies> - <species metaid="b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46" id="CMPD_0000000001" name="CMPD_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="YVLPJIGOMTXXLP-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="936.7141451846444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858" id="CMPD_0000000003" name="CMPD_0000000003" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - 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</rdf:RDF> - </annotation> - </species> - <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="OAIJSZIZWZSQBC-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="1245.5794452419402"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0" id="MNXM83" name="MNXM83" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - 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<brsynth:error value="4.6679220722885155"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="MNXM100" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> - 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</brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-1501.0650763644926"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - 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<brsynth:rp2_transfo_id value="TRS_0_0_1"/> - <brsynth:rule_ids> - <brsynth:RR-02-ae41ec5771136ea5-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR113128/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.7358363677022237"/> - <brsynth:idx_in_path value="3"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.6301198587096097"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="1191.8613577748536"/> - <brsynth:error value="44.93683979991009"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="1191.8613577748536"/> - <brsynth:error value="44.93683979991009"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="1191.8613577748536"/> - <brsynth:error value="44.93683979991009"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="329.6284950676197"/> - <brsynth:error value="44.93683979991009"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> - <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> - </listOfProducts> - </reaction> - </listOfReactions> - <groups:listOfGroups> - <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:fba_biomass> - <brsynth:value value="0.8769972144269764"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.6301198587096097"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-471.6056149411652"/> - <brsynth:error value="47.74843757946335"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-522.9501275453283"/> - <brsynth:error value="47.74843757946335"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-471.6056149411652"/> - <brsynth:error value="47.74843757946335"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-3052.5744369123167"/> - <brsynth:error value="47.74843757946335"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - <brsynth:global_score value="0.9892438888549804"/> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="rxn_1"/> - <groups:member groups:idRef="rxn_2"/> - <groups:member groups:idRef="rxn_3"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM100"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM100"/> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM83"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - </groups:listOfGroups> - </model> -</sbml>
--- a/test-data/rp_002_0011.xml Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,588 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> - <model metaid="b8c1523a13bf5120b604ab91344086ae4f6519e7153eba9eeacb319187964033" id="RP_model_002_0011" name="002_0011" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> - <listOfCompartments> - <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> - <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> - <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> - <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - </rdf:RDF> - </annotation> - </compartment> - </listOfCompartments> - <listOfSpecies> - <species metaid="_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858" id="CMPD_0000000003" name="CMPD_0000000003" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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)"/> - <brsynth:inchikey value="OINNEUNVOZHBOX-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0018808381539567876"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-0.9946091644204852"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1495.8281099920857"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1" id="MNXM11" name="MNXM11" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="O=P(O)(O)OP(=O)(O)O"/> - <brsynth:inchi value="InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)"/> - <brsynth:inchikey value="XPPKVPWEQAFLFU-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1966.8036657706114"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46" id="CMPD_0000000001" name="CMPD_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - 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<brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="936.7141451846444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="OAIJSZIZWZSQBC-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="1245.5794452419402"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - 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<annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles/> - <brsynth:inchi/> - <brsynth:inchikey/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="None"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-2261.3806478863044"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - </listOfSpecies> - 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<brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="MNXM100" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> - <bqbiol:is> - 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<brsynth:rp2_transfo_id value="TRS_0_1_9"/> - <brsynth:rule_ids> - <brsynth:RR-02-bedda4e2f5001e0c-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR111250/> - <brsynth:MNXR111499/> - <brsynth:MNXR113543/> - <brsynth:MNXR118024/> - <brsynth:MNXR139549/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.5518755963407151"/> - <brsynth:idx_in_path value="2"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.6301198587096097"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-153.36328074340173"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-1501.0650763644926"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - 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<brsynth:rp2_transfo_id value="TRS_0_0_1"/> - <brsynth:rule_ids> - <brsynth:RR-02-ae41ec5771136ea5-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR117536/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.7358363677022237"/> - <brsynth:idx_in_path value="3"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.6301198587096097"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="225.28622017594057"/> - <brsynth:error value="5.600796500160482"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="225.28622017594057"/> - <brsynth:error value="5.600796500160482"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="225.28622017594057"/> - 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<rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:fba_biomass> - <brsynth:value value="0.8769972144269764"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.6301198587096097"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-1438.1807525400782"/> - <brsynth:error value="18.15737885804391"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-1489.5252651442413"/> - <brsynth:error value="18.15737885804391"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-1438.1807525400782"/> - <brsynth:error value="18.15737885804391"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-2974.021720425204"/> - <brsynth:error value="18.15737885804391"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - <brsynth:global_score value="0.9851486444473266"/> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="rxn_1"/> - <groups:member groups:idRef="rxn_2"/> - <groups:member groups:idRef="rxn_3"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="CMPD_0000000001"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="CMPD_0000000003"/> - <groups:member groups:idRef="CMPD_0000000001"/> - <groups:member groups:idRef="TARGET_0000000001"/> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM100"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM36"/> - <groups:member groups:idRef="MNXM11"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM100"/> - <groups:member groups:idRef="MNXM11"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM36"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM8975"/> - <groups:member groups:idRef="MNXM36"/> - <groups:member groups:idRef="TARGET_0000000001"/> - </groups:listOfMembers> - </groups:group> - </groups:listOfGroups> - </model> -</sbml>
--- a/test-data/rp_002_0021.xml Wed Nov 16 14:54:07 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,588 +0,0 @@ -<?xml version="1.0" encoding="UTF-8"?> -<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> - <model metaid="a9cc9409d25c0b3d10c2984625f4f08d3d0504a7022a8542a76d156ea34afa32" id="RP_model_002_0021" name="002_0021" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> - <listOfCompartments> - <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> - <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> - <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c"/> - <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> - <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> - <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - </rdf:RDF> - </annotation> - </compartment> - </listOfCompartments> - <listOfSpecies> - <species metaid="b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46" id="CMPD_0000000001" name="CMPD_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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"/> - <brsynth:inchikey value="YVLPJIGOMTXXLP-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-1.0"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="936.7141451846444"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0" id="MNXM83" name="MNXM83" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_47d72a86d31940edf1cc42c7a7361a7a96211dc2a6679326b8ad27a7e216ada0"> - 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<brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1719.970141951422"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - <species metaid="_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858" id="CMPD_0000000003" name="CMPD_0000000003" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - <bqbiol:is> - <rdf:Bag/> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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]"/> - <brsynth:inchi value="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)"/> - <brsynth:inchikey value="OINNEUNVOZHBOX-UHFFFAOYSA-N"/> - <brsynth:fba_biomass_shadow_price> - <brsynth:value value="-0.0018808381539568808"/> - </brsynth:fba_biomass_shadow_price> - <brsynth:fba_fraction_shadow_price> - <brsynth:value value="-0.9946091644204852"/> - </brsynth:fba_fraction_shadow_price> - <brsynth:thermo_standard_dg_formation> - <brsynth:value value="-1495.8281099920857"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_standard_dg_formation> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - </species> - </listOfSpecies> - <listOfParameters> - <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000_0" value="10000" constant="true"/> - <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_0_0" value="0" constant="true"/> - </listOfParameters> - <listOfReactions> - <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> - <bqbiol:is> - <rdf:Bag> - <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.82"/> - <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.29"/> - </rdf:Bag> - </bqbiol:is> - </rdf:Description> - <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> - <brsynth:smiles value="[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])([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])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> - <brsynth:rp2_transfo_id value="TRS_0_2_740"/> - <brsynth:rule_ids> - <brsynth:RR-02-0c33a3bfd9bf5ad5-14-F/> - <brsynth:RR-02-6692e4af37fbca2d-14-F/> - </brsynth:rule_ids> - <brsynth:tmpl_rxn_ids> - <brsynth:MNXR132231/> - <brsynth:MNXR112683/> - </brsynth:tmpl_rxn_ids> - <brsynth:rule_score value="0.5706379442030705"/> - <brsynth:idx_in_path value="1"/> - <brsynth:selenzy/> - <brsynth:fba_biomass> - <brsynth:value value="0.0"/> - <brsynth:units value="gDW / gDW / hour"/> - </brsynth:fba_biomass> - <brsynth:fba_fraction> - <brsynth:value value="0.6301198587096054"/> - <brsynth:units value="milimole / gDW / hour"/> - </brsynth:fba_fraction> - <brsynth:thermo_dG0_prime> - <brsynth:value value="-1544.3333670420595"/> - <brsynth:error value="4.6679220722885155"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG0_prime> - <brsynth:thermo_dGm_prime> - <brsynth:value value="-1561.4482045767807"/> - <brsynth:error value="4.6679220722885155"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-1544.3333670420595"/> - <brsynth:error value="4.6679220722885155"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-1881.1378556154446"/> - <brsynth:error value="4.6679220722885155"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="MNXM100" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - 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</brsynth:thermo_dGm_prime> - <brsynth:thermo_dG_prime> - <brsynth:value value="-119.13360567395966"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG_prime> - <brsynth:thermo_dG> - <brsynth:value value="-1501.0650763644926"/> - <brsynth:error value="11.000567449695138"/> - <brsynth:units value="kilojoule / mole"/> - </brsynth:thermo_dG> - </brsynth:brsynth> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <listOfReactants> - <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> - </listOfReactants> - <listOfProducts> - <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> - <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> - </listOfProducts> - </reaction> - <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> - 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<brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM83"/> - <groups:member groups:idRef="MNXM11"/> - <groups:member groups:idRef="MNXM100"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> - <annotation> - <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> - <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> - <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> - </rdf:BRSynth> - </rdf:RDF> - </annotation> - <groups:listOfMembers> - <groups:member groups:idRef="MNXM35"/> - <groups:member groups:idRef="MNXM24"/> - </groups:listOfMembers> - </groups:group> - <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> - 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_013_0001.xml Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,397 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="_2db93def850b5b412e9c6bfb2f3ae31a33b90fb03a3777278e0e69de0adbd9b8" id="RP_model_013_0001" name="013_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description 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metaid="ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25" id="MNXM1" name="H(+)" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H+]"/> + <brsynth:inchi value="InChI=1S/p+1"/> + <brsynth:inchikey value="GPRLSGONYQIRFK-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + </listOfSpecies> + <listOfParameters> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000" value="10000" units="mmol_per_gDW_per_hr" constant="true"/> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC__10000" value="-10000" units="mmol_per_gDW_per_hr" constant="true"/> + </listOfParameters> + <listOfReactions> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC__10000" fbc:upperFluxBound="BRS_FBC_10000"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.13.11.1"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]Oc1c([H])c([H])c([H])c([H])c1O[H].O=O>>[H+].[H+].[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_0"/> + <brsynth:rule_id value="RR-02-a0cc0be463ff412f-16-F"/> + <brsynth:tmpl_rxn_id value="MNXR96458"/> + <brsynth:rule_score value="0.5982208769718989"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM4" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM6" stoichiometry="1" constant="true"/> + <speciesReference species="CMPD_0000000004" stoichiometry="3" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM13" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM5" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC__10000" fbc:upperFluxBound="BRS_FBC_10000"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.14.13.7"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]Oc1c([H])c([H])c([H])c([H])c1[H].[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])c1O[H].[H]O[H].N=C(O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1"/> + <brsynth:rp2_transfo_id value="TRS_0_1_3"/> + <brsynth:rule_id value="RR-02-217503934671e143-16-F"/> + <brsynth:tmpl_rxn_id value="MNXR106703"/> + <brsynth:rule_score value="0.5683242688496836"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM4" stoichiometry="1" constant="true"/> + <speciesReference species="CMPD_0000000003" stoichiometry="2" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM1" stoichiometry="1" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC__10000" fbc:upperFluxBound="BRS_FBC_10000"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.1.1.61"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[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].O=C=O"/> + <brsynth:rp2_transfo_id value="TRS_0_2_60"/> + <brsynth:rule_id value="RR-02-d3b162f199b260fc-16-F"/> + <brsynth:tmpl_rxn_id value="MNXR106877"/> + <brsynth:rule_score value="0.7023718970192103"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM188" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM4" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM6" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM1" stoichiometry="3" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000004" stoichiometry="1" constant="true"/> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM13" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM15" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM5" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:global_score value="-1"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000004"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM4"/> + <groups:member groups:idRef="MNXM164"/> + <groups:member groups:idRef="CMPD_0000000004"/> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="MNXM6"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM5"/> + <groups:member groups:idRef="MNXM13"/> + <groups:member groups:idRef="MNXM2"/> + <groups:member groups:idRef="MNXM1"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM2"/> + <groups:member groups:idRef="MNXM13"/> + <groups:member groups:idRef="MNXM4"/> + <groups:member groups:idRef="MNXM1"/> + <groups:member groups:idRef="MNXM164"/> + <groups:member groups:idRef="MNXM5"/> + <groups:member groups:idRef="MNXM6"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/scored_pathway.xml Tue Mar 28 12:10:40 2023 +0000 @@ -0,0 +1,383 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="df484cacc87fa9b4c456e5cff8b987518115bb998c2f7ce8d76e46ebc4ce7a50" id="rp_001_0001" name="rp_001_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="fc3a2e5cd1a81a37f4065ad4b53b9e5009ace624c22100af7e69653ca4a2eae9" id="MNXM97" name="MNXM97" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#fc3a2e5cd1a81a37f4065ad4b53b9e5009ace624c22100af7e69653ca4a2eae9"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#fc3a2e5cd1a81a37f4065ad4b53b9e5009ace624c22100af7e69653ca4a2eae9"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:inchi value="InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)"/> + <brsynth:inchikey value="COLNVLDHVKWLRT-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_7d22781170c09f66099e3d92f82fe456ce2c3f02d9162656e7ca49a0cc9c7b16" id="CMPD_0000000002" name="CMPD_0000000002" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7d22781170c09f66099e3d92f82fe456ce2c3f02d9162656e7ca49a0cc9c7b16"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7d22781170c09f66099e3d92f82fe456ce2c3f02d9162656e7ca49a0cc9c7b16"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:inchi value="InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)"/> + <brsynth:inchikey value="WBYWAXJHAXSJNI-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251" id="MNXM13" name="MNXM13" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="O=C=O"/> + <brsynth:inchi value="InChI=1S/CO2/c2-1-3"/> + <brsynth:inchikey value="CURLTUGMZLYLDI-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25" id="MNXM1" name="MNXM1" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H+]"/> + <brsynth:inchi value="InChI=1S/p+1"/> + <brsynth:inchikey value="GPRLSGONYQIRFK-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:inchi value="InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2"/> + <brsynth:inchikey value="PPBRXRYQALVLMV-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_70815415d0cc5bdb32d594ff385cc7e2e02e73da1f5099a321b65aa158a4cf7b" id="MNXM15" name="MNXM15" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_70815415d0cc5bdb32d594ff385cc7e2e02e73da1f5099a321b65aa158a4cf7b"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_70815415d0cc5bdb32d594ff385cc7e2e02e73da1f5099a321b65aa158a4cf7b"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="N"/> + <brsynth:inchi value="InChI=1S/H3N/h1H3"/> + <brsynth:inchikey value="QGZKDVFQNNGYKY-UHFFFAOYSA-N"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + </listOfSpecies> + <listOfParameters> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000_0" value="10000" constant="true"/> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_0_0" value="0" constant="true"/> + </listOfParameters> + <listOfReactions> + <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.3.1.24"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.3.1.25"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])(N([H])[H])C([H])([H])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].N"/> + <brsynth:rp2_transfo_id value="TRS_0_1_1"/> + <brsynth:rule_ids/> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR106649/> + <brsynth:MNXR131345/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5869134225065102"/> + <brsynth:idx_in_path value="1"/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="1.3666677776240859"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-3.619165315209898"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-20.73400284993093"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-3.619165315209898"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-2.0435274124526472"/> + <brsynth:error value="0.5540714922475698"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM97" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000002" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM15" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/4.1.1.102"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H].[H+]>>O=C=O.[H]C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_0"/> + <brsynth:rule_ids/> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR114372/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="1.0"/> + <brsynth:idx_in_path value="2"/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="1.3666677776240859"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-5.570411694686811"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-22.685249229407844"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-5.570411694686811"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-49.87811933289868"/> + <brsynth:error value="5.365139708628456"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000002" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM1" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM13" stoichiometry="1" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269752"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="1.3666677776240859"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + 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</groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000002"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth 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