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@@ -40,3 +40,4 @@ data/reaction_rule_remove_TECRDB_mets.csv filter=lfs diff=lfs merge=lfs -text
 data/reaction_rule.csv filter=lfs diff=lfs merge=lfs -text
 data/relaxed_rule_noduplic.csv filter=lfs diff=lfs merge=lfs -text
 data/Test_KEGG_all_grp.mat filter=lfs diff=lfs merge=lfs -text
+CC/data_cc/equilibrator_compounds.json filter=lfs diff=lfs merge=lfs -text

CC/data_cc/abundance_bennett.tsv

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+compound	KEGG ID	glucose	glucose(min)	glucose(max)	glycerol	glycerol(min)	glycerol(max)	acetate	acetate(min)	acetate(max)	reference	use
+NAD	C00003	0.00167	0.001256	0.002078							Firth 1972	0
+ATP	C00002	0.002641									Glaser 1971	0
+ADP	C00008	0.000823									Glaser 1971	0
+AMP	C00020	0.000151									Glaser 1971	0
+2-ketoglutarate	C00026	0.000476									Glaser 1971	0
+UDP-glucose	C00029	0.001299									Glaser 1971	0
+dihydroxyacetone-phosphate	C00111	0.000203									Glaser 1971	0
+citrate	C00158	0.01299									Glaser 1971	0
+glucose	C00031	0.017363									Glaser 1971	1
+glucose-6_phosphate	C00092	0.000801									Glaser 1971	1
+glycerolphosphate	C00093	0.000195									Glaser 1971	0
+pyruvate	C00022	0.00039									Glaser 1971	1
+isocitrate	C00311	0.00002	0.00002	0.00002				0.0003	0.00016	0.00057	Holms 1985, Koshland 1985	1
+acetyl-CoA	C00024	0.00035									Katsuki 1980	0
+GTP	C00044	0.0007									Katsuki 1980	0
+fructose-1,6-bisphosphate	C00354	0.0019									Katsuki 1980	0
+phosphoenolpyruvate	C00074	0.000196	0.000091	0.0003							Katsuki 1980, Glaser 1971	0
+malate	C00149	0.00123	0.0009	0.001559							Katsuki 1980, Glaser 1971	0
+Ubiquinol	C00390	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	0.01	N/A	1
+Ubiquinone	C00399	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001	N/A	1
+ATP	C00002	0.00963	0.00813	0.0114	0.00898	0.00691	0.0117	0.00414	0.00279	0.00613	Rabinowitz 2009	1
+NAD	C00003	0.00255	0.00232	0.0028	0.00408	0.00128	0.013	0.00243	0.00111	0.00533	Rabinowitz 2009	1
+NADH	C00004	0.0000832	0.0000545	0.000127	0.000129	0.0000194	0.000855	0.000135	0.0000791	0.000231	Rabinowitz 2009	1
+fumarate	C00122	0.000115	0.000003	0.00442	0.000255	0.00000658	0.00992	0.000267	0.00000673	0.0106	Rabinowitz 2009	1
+NADP+	C00006	0.00000208	0.00000014	0.0000311							Rabinowitz 2009	1
+ADP	C00008	0.000555	0.000437	0.000704	0.000149	0.0000981	0.000225	0.000189	0.0000802	0.000447	Rabinowitz 2009	1
+coenzyme-A	C00010	0.00137	0.0000883	0.0212	0.00454	0.000265	0.0778	0.0037	0.000217	0.063	Rabinowitz 2009	1
+UDP	C00015	0.00179	0.00118	0.00272							Rabinowitz 2009	1
+FAD	C00016	0.000173	0.0000933	0.000319	0.000209	0.0000423	0.00104	0.0000493	0.00000656	0.000371	Rabinowitz 2009	1
+S-adenosyl-L-methionine	C00019	0.000184	0.000119	0.000284	0.0011	0.000385	0.00316	0.000388	0.000128	0.00118	Rabinowitz 2009	1
+AMP	C00020	0.000281	0.000232	0.000341	0.000156	0.0000941	0.00026	0.000101	0.0000316	0.000325	Rabinowitz 2009	1
+acetyl-CoA	C00024	0.000606	0.000529	0.000694	0.000734	0.000332	0.00163	0.000628	0.000227	0.00174	Rabinowitz 2009	1
+glutamate	C00025	0.096	0.0924	0.0998	0.149	0.133	0.168	0.0448	0.0326	0.0614	Rabinowitz 2009	1
+2-ketoglutarate	C00026	0.000443	0.000312	0.000631	0.000616	0.000357	0.00106	0.000446	0.000265	0.000751	Rabinowitz 2009	1
+UDP-glucose	C00029	0.0025	0.00123	0.00511	0.00112	0.000539	0.00232	0.000553	0.000263	0.00116	Rabinowitz 2009	1
+GDP	C00035	0.000676	0.000499	0.000916	0.0000232	0.00000573	0.000094	0.0000177	0.00000464	0.0000674	Rabinowitz 2009	1
+alanine	C00041	0.00255	0.00232	0.0028	0.00177	0.00149	0.00209	0.000879	0.00071	0.00109	Rabinowitz 2009	1
+succinate	C00042	0.000569	0.000341	0.000949	0.00114	0.000626	0.00209	0.000923	0.00039	0.00219	Rabinowitz 2009	1
+UDP-N-acetyl-glucosamine	C00043	0.00924	0.00679	0.0126	0.00411	0.00293	0.00577	0.0024	0.00167	0.00343	Rabinowitz 2009	1
+GTP	C00044	0.00487	0.00157	0.0151	0.00269	0.000703	0.0103	0.00125	0.000364	0.00428	Rabinowitz 2009	1
+lysine	C00047	0.000405	0.000327	0.000502	0.000762	0.000551	0.00106	0.000554	0.000414	0.000743	Rabinowitz 2009	1
+aspartate	C00049	0.00423	0.00356	0.00504	0.0093	0.00645	0.0134	0.00735	0.00327	0.0165	Rabinowitz 2009	1
+glutathione	C00051	0.0166	0.0153	0.0179	0.0176	0.0151	0.0206	0.00797	0.00549	0.0116	Rabinowitz 2009	1
+CMP	C00055	0.00036	0.000187	0.000694							Rabinowitz 2009	1
+flavinmononucleotide	C00061	0.0000537	0.0000384	0.0000751	0.00000274	0.00000053	0.0000142	0.0000531	0.0000127	0.000223	Rabinowitz 2009	1
+arginine	C00062	0.000569	0.000479	0.000675							Rabinowitz 2009	1
+CTP	C00063	0.00273	0.00227	0.00327	0.0014	0.000564	0.00349	0.00115	0.000475	0.00277	Rabinowitz 2009	1
+6-phospho-D-gluconate	C00064	0.00377	0.00369	0.00385	0.0004	0.000246	0.000653	0.000193	0.00009	0.000414	Rabinowitz 2009	1
+histidine	C00065	0.0000676	0.0000458	0.0000997	0.000175	0.0000978	0.000313	0.0000975	0.0000439	0.000217	Rabinowitz 2009	1
+methionine	C00073	0.000145	0.000131	0.000161	0.000129	0.0000987	0.000168	0.0000659	0.0000438	0.0000992	Rabinowitz 2009	1
+phosphoenolpyruvate	C00074	0.000184	0.000146	0.000231	0.00134	0.00104	0.00173	0.000909	0.000659	0.00125	Rabinowitz 2009	1
+UTP	C00075	0.00829	0.00776	0.00886	0.00399	0.00349	0.00456	0.00237	0.00185	0.00305	Rabinowitz 2009	1
+ornithine	C00077	0.0000101	0.00000681	0.0000151	0.0000303	0.00000847	0.000108	0.000064	0.0000342	0.00012	Rabinowitz 2009	1
+quinolinate	C00078	0.0000115	0.00000241	0.0000549	0.00000466	0.000000911	0.0000238	0.000000896	0.000000152	0.00000528	Rabinowitz 2009	1
+phenylalanine	C00079	0.0000182	0.0000177	0.0000187	0.0000421	0.0000338	0.0000525	0.0000274	0.0000203	0.000037	Rabinowitz 2009	1
+inosine-triphosphate	C00081	0.000205	0.000138	0.000303							Rabinowitz 2009	1
+tyrosine	C00082	0.0000289	0.0000187	0.0000447	0.0000874	0.0000489	0.000156	0.0000522	0.0000282	0.0000964	Rabinowitz 2009	1
+dCTP	C00083	0.0000345	0.000026	0.0000457							Rabinowitz 2009	1
+succinyl-CoA	C00091	0.000233	0.000142	0.000383	0.00144	0.000315	0.00661	0.00039	0.0000988	0.00154	Rabinowitz 2009	1
+hexose-P	C00092	0.00875	0.00843	0.00908	0.00548	0.00443	0.00679	0.00436	0.00351	0.00542	Rabinowitz 2009	1
+glycerolphosphate	C00093	0.000049	0.0000129	0.000187	0.000813	0.000182	0.00363	0.000246	0.0000494	0.00123	Rabinowitz 2009	1
+propionyl-CoA	C00100	0.00000532	0.00000388	0.00000729							Rabinowitz 2009	1
+GMP	C00104	0.0000237	0.0000166	0.0000338							Rabinowitz 2009	1
+anthranilate	C00108	0.00000348	0.00000334	0.00000362	0.00000266	0.00000143	0.00000493	0.00000344	0.00000263	0.00000449	Rabinowitz 2009	1
+dihydroxyacetone-phosphate	C00111	0.000374	0.000344	0.000405	0.000544	0.000372	0.000795	0.000147	0.0000674	0.000319	Rabinowitz 2009	1
+pentose-P	C00117	0.00132	0.000983	0.00177	0.00102	0.000683	0.00152	0.000686	0.000444	0.00106	Rabinowitz 2009	1
+PRPP	C00119	0.000258	0.000136	0.000492	0.000153	0.0000788	0.000297	0.0000944	0.0000484	0.000184	Rabinowitz 2009	1
+NADPH	C00005	0.000121	0.00011	0.000134	0.000288	0.0000404	0.00205	0.000298	0.0000522	0.0017	Rabinowitz 2009	1
+isoleucine+leuicine	C00123	0.000303	0.000298	0.000308	0.000438	0.00035	0.000548	0.000341	0.000282	0.000413	Rabinowitz 2009	1
+glutathionedisulfide	C00127	0.00237	0.00194	0.0029	0.00731	0.00287	0.0186	0.00168	0.000867	0.00326	Rabinowitz 2009	1
+inosine-monophosphate	C00130	0.000272	0.000173	0.000426							Rabinowitz 2009	1
+dATP	C00131	0.0000155	0.00000813	0.0000296	0.000051	0.000025	0.000104	0.0000685	0.000019	0.000246	Rabinowitz 2009	1
+serine	C00135	0.000068	0.0000257	0.00018	0.00015	0.0000526	0.000427	0.0000955	0.0000354	0.000258	Rabinowitz 2009	1
+myo-inositol	C00137	0.00000572	0.00000422	0.00000775	0.00000705	0.00000426	0.0000117	0.0000069	0.00000392	0.0000122	Rabinowitz 2009	1
+inosine-diphosphate	C00144	0.0000238	0.0000176	0.0000322							Rabinowitz 2009	1
+adenine	C00147	0.00000147	0.00000126	0.00000171							Rabinowitz 2009	1
+proline	C00148	0.000385	0.000372	0.000399	0.000451	0.000403	0.000505	0.000361	0.00031	0.000421	Rabinowitz 2009	1
+malate	C00149	0.00168	0.00166	0.0017	0.00345	0.00307	0.00389	0.00333	0.00295	0.00376	Rabinowitz 2009	1
+asparagine	C00152	0.000511	0.000442	0.000592	0.00097	0.000609	0.00155	0.00054	0.000332	0.00088	Rabinowitz 2009	1
+4-hydroxybenzoate	C00156	0.0000522	0.0000443	0.0000615	0.000787	0.000367	0.00169	0.000294	0.000166	0.000519	Rabinowitz 2009	1
+citrate	C00158	0.00196	0.0011	0.00348	0.00232	0.00123	0.00437	0.0219	0.0175	0.0273	Rabinowitz 2009	1
+phenylpyruvate	C00166	0.0000898	0.0000501	0.000161	0.000195	0.0001	0.000379	0.000148	0.0000154	0.00142	Rabinowitz 2009	1
+UDP-glucaronate	C00167	0.000566	0.00012	0.00267	0.000375	0.0000788	0.00179	0.000188	0.0000393	0.000898	Rabinowitz 2009	1
+valine	C00183	0.00402	0.00353	0.00458	0.00229	0.0017	0.00308	0.00107	0.000817	0.00141	Rabinowitz 2009	1
+threonine	C00188	0.000179	0.000174	0.000185							Rabinowitz 2009	1
+2,3-dihydroxybenzoicacid	C00196	0.000138	0.000117	0.000164	0.000414	0.000291	0.000588	0.000274	0.000126	0.000597	Rabinowitz 2009	1
+3-phosphoglycerate	C00197	0.00154	0.00151	0.00158	0.00408	0.00336	0.00495	0.00151	0.00102	0.00223	Rabinowitz 2009	1
+gluconolactone	C00198	0.00104	0.000647	0.00168							Rabinowitz 2009	1
+adenosine	C00212	0.000000131	9.44E-008	0.000000182							Rabinowitz 2009	1
+adenosine-phosphosulfate	C00224	0.00000663	0.0000051	0.00000862							Rabinowitz 2009	1
+acetylphosphate	C00227	0.00107	0.00102	0.00113	0.00105	0.00039	0.0028	0.00156	0.0012	0.00204	Rabinowitz 2009	1
+guanine	C00242	0.000188	0.000132	0.000269	0.00000331	0.00000122	0.000009				Rabinowitz 2009	1
+riboflavin	C00255	0.000019	0.0000172	0.0000211	0.0000221	0.000014	0.0000348	0.0000188	0.0000135	0.0000261	Rabinowitz 2009	1
+gluconate	C00257	0.0000416	0.00000574	0.000302							Rabinowitz 2009	1
+citrulline	C00258	0.00135	0.00123	0.00148	0.000931	0.000624	0.00139	0.000516	0.000385	0.00069	Rabinowitz 2009	1
+uridine	C00299	0.00209	0.00196	0.00224							Rabinowitz 2009	1
+glycerate	C00327	0.00141	0.000644	0.00308							Rabinowitz 2009	1
+deoxyguanosine	C00330	0.000000522	0.000000411	0.000000662							Rabinowitz 2009	1
+acetoacetyl-CoA	C00332	0.0000218	0.0000137	0.0000347							Rabinowitz 2009	1
+tryptophan	C00337	0.0000121	0.0000114	0.0000129	0.0000236	0.0000187	0.0000298	0.0000205	0.0000126	0.0000333	Rabinowitz 2009	1
+glutamine	C00345	0.00381	0.0035	0.00415	0.00495	0.00435	0.00563	0.00306	0.00262	0.00357	Rabinowitz 2009	1
+glucosamine-6_phosphate	C00352	0.00115	0.000959	0.00139	0.000378	0.0000994	0.00144	0.000316	0.000218	0.000458	Rabinowitz 2009	1
+fructose-1,6-bisphosphate	C00354	0.0152	0.014	0.0164	0.00585	0.00419	0.00816				Rabinowitz 2009	1
+dAMP	C00360	0.00000884	0.00000299	0.0000262							Rabinowitz 2009	1
+dGMP	C00362	0.0000507	0.0000391	0.0000658							Rabinowitz 2009	1
+dTDP	C00363	0.000378	0.000337	0.000426							Rabinowitz 2009	1
+cytosine	C00380	0.0000141	0.00000865	0.0000229							Rabinowitz 2009	1
+guanosine	C00387	0.00000162	0.00000122	0.00000217							Rabinowitz 2009	1
+aconitate	C00417	0.0000161	0.0000138	0.0000188	0.0000959	0.0000527	0.000174	0.0000723	0.0000366	0.000143	Rabinowitz 2009	1
+N-acetyl-ornithine	C00437	0.0000433	0.0000271	0.0000694	0.000398	0.0000918	0.00172	0.000152	0.0000431	0.000535	Rabinowitz 2009	1
+carbamyl-aspartate	C00438	0.00059	0.000364	0.000955	0.0000902	0.000032	0.000254	0.0000266	0.00000633	0.000112	Rabinowitz 2009	1
+cyclic-AMP	C00458	0.0000352	0.0000282	0.0000439	0.000083	0.0000304	0.000226	0.000146	0.0000537	0.000398	Rabinowitz 2009	1
+dTTP	C00459	0.00462	0.00421	0.00508	0.000525	0.000384	0.000717	0.000667	0.000556	0.000801	Rabinowitz 2009	1
+cytidine	C00475	0.00000259	0.00000118	0.00000567							Rabinowitz 2009	1
+shikimate	C00493	0.0000141	0.00000702	0.0000281							Rabinowitz 2009	1
+ADP-glucose	C00498	0.00000427	0.00000283	0.00000644							Rabinowitz 2009	1
+deoxyadenosine	C00559	0.00000282	0.0000018	0.00000441							Rabinowitz 2009	1
+malonyl-CoA	C00575	0.0000354	0.000000405	0.00309							Rabinowitz 2009	1
+deoxyribose-5-P	C00673	0.000303	0.0000482	0.0019							Rabinowitz 2009	1
+histidinol	C00860	0.0000128	0.0000126	0.000013	0.0000192	0.00000299	0.000123	0.0000196	0.0000089	0.0000431	Rabinowitz 2009	1
+homocysteine	C01817	0.00037	0.000365	0.000375							Rabinowitz 2009	1
+dihydroorotate	C03722	0.0000119	0.0000116	0.0000123	0.00000458	0.00000334	0.00000628	0.00000359	0.00000244	0.00000528	Rabinowitz 2009	1
+N-acetyl-glucosamine-1P	C04256	0.0000819	0.0000725	0.0000926							Rabinowitz 2009	1
+												
+WIMPENNY, J. W. T. & FIRTH, A. (1972). Levels of nicotinamide adenine dinucleotide in facultative bacteria and the effect of oxygen. J. Bact. 111, 24-32.												
+LOWRY, O. H., CARTER, J., WARD, J. B. & GLASER, L. (1971). The effect of carbon and nitrogen sources on the level of metabolic intermediates in Escherichia coli. J. biol. Chem. 246, 6511-6521.												
+MORIKAWA, M., Izul, K., TAGUCHI, M. & KATSUKI, H. (1980). Regulation of Escherichia coil phosphoenolpyruvate carboxylase by multiple effectors in vivo. J. Biochem. 87, 441-449.												
+E.M.T. El-Mansi, H.G. Nimmo, W. H. Holms (1985). The role of isocitrate in control of the phosphorylation of isocitrate dehydrogenase in E. coli ML308												
+K. Walsh, D. E. Koshland (1985). Branch point control by the phosphorylation state of isocitrate dehydrogenase. A quantitative examination of fluxes during a regulatory transition.												
+Bryson D Bennett Elizabeth H Kimball Melissa Gao Robin Osterhout Stephen J Van Dien & Joshua D Rabinowitz (2009). Absolute metabolite concentrations and implied enzyme active site occupancy in Escherichia coli												

CC/data_cc/abundance_sauer.csv

@@ -0,0 +1,38 @@
+cid,glucose avg,glucose std,gluconate avg,gluconate std,,
+C00002,3.276,0.064,2.488,0.043,CC00002,C00002
+C00008,0.574,0.007,0.455,0.02,CC00008,C00008
+C00020,0.458,0.023,0.359,0.004,CC00020,C00020
+C00114,0.164,0.049,0.071,0.029,CC00114,C00114
+C00942,0.526,0.012,0.441,0.011,CC00942,C00942
+C00035,0.317,0.0031,0.247,0.018,CC00035,C00035
+C00003,1.33,0.077,1.495,0.041,CC00003,C00003
+C00004,0.026,0.0012,0.032,0.0019,CC00004,C00004
+C00006,0.011,0.0003,0.008,0.0003,CC00006,C00006
+C00005,0.108,0.0087,0.127,0.023,CC00005,C00005
+C00152,0.356,0.009,0.33,0.021,CC00152,C00152
+C00062,2.47,0.52,2.23,0.58,CC00062,C00062
+C00064,2.31,0.023,2.66,0.092,CC00064,C00064
+C00082,0.079,0.003,0.071,0.006,CC00082,C00082
+C00147,0.013,0.0046,0.02,0.0034,CC00147,C00147
+C00079,0.105,0.008,0.086,0.012,CC00079,C00079
+C00049,1.33,0.056,1.46,0.074,CC00049,C00049
+C00025,29.1,0.046,31.6,0.95,CC00025,C00025
+C00042,1.13,0.18,0.96,0.1,CC00042,C00042
+C00026,0.605,0.088,0.543,0.21,CC00026,C00026
+C00149,1.6,0.07,1.51,0.052,CC00149,C00149
+C00122,0.521,0.083,0.611,0.099,CC00122,C00122
+C00311,0.0078,0.002,0.0093,0.001,CC00311,C00311
+C00158,0.668,0.061,0.592,0.052,CC00158,C00158
+C00092,0.902,0.017,0.663,0.12,CC00092,C00092
+C00085,0.319,0.028,0.309,0.019,CC00085,C00085
+C00354,1.1,0.022,0.896,0.019,CC00354,C00354
+C00111,1.25,0.082,1.29,0.16,CC00111,C00111
+C00184,0.048,0.002,0.055,0.01,CC00184,C00184
+C00197+C00631,0.756,0.036,0.784,0.026,CC00197+C00631,C197+631
+C00074,0.335,0.075,0.372,0.066,CC00074,C00074
+C00022,2.58,0.75,1.18,0.27,CC00022,C00022
+C00575,0.0017,0.0004,0.0019,0.0005,CC00575,C00575
+C05382,3.416,0.024,6.95,1.16,CC05382,C05382
+C00279,0.025,0.0003,0.022,0.0015,CC00279,C00279
+C00231,0.53,0.019,0.483,0.014,CC00231,C00231
+C00236,0.048,0.002,0.055,0.01,CC00236,C00236

CC/data_cc/compounds.json.gz

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+size 1525591

CC/data_cc/equilibrator_compounds.json

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CC/data_cc/equilibrator_compounds.json.gz

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+size 2072481

CC/data_cc/fixed_mappings.tsv

@@ -0,0 +1,56 @@
+cid	metabolite
+1	h2o
+3	nad
+4	nadh
+5	nadph
+6	nadp
+7	o2
+9	pi
+13	ppi
+14	nh3
+16	fad
+27	h2o2
+59	so4
+61	fmn
+67	fald
+80	h
+86	urea
+88	no2
+94	so3
+125	ficytc
+126	focytc
+132	meoh
+138	fdxrd
+139	fdxox
+227	actp
+237	co
+244	no3
+282	h2
+283	h2s
+288	hco3
+11	co2
+305	mg2
+342	trdrd
+343	trdox
+366	urate
+390	qh2
+399	q
+469	etoh
+543	dma
+565	tma
+580	dms
+697	n2
+876	f420-2
+887	n2o
+1080	f420-2h2
+1104	tmao
+1326	cyan
+1342	nh4
+1352	fadh2
+1417	cynt
+1438	ch4
+1755	tcynt
+1847	fmnh2
+9306	so2
+11143	dmso
+58	for

CC/data_cc/formation_energies_transformed.tsv

@@ -0,0 +1,226 @@
+cid	name	dG'0	pH	I	pMg	T	decompose	compound_ref	remark
+C00001	H2O	-155.7	7	0.25	14	298.15	0	Alberty (2006)	
+C00002	ATP	-2293.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00007	Oxygen	16.4	7	0.25	14	298.15	0	Alberty (2006)	
+C00008	ADP	-1423.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00009	Orthophosphate	-1059.1	7	0.25	14	298.15	0	Alberty (2006)	
+C00011	CO2	-386	7	0.25	14	298.15	0	Alberty (2006)	
+C00013	Diphosphate	-1942.8	7	0.25	14	298.15	0	Alberty (2006)	
+C00014	NH3	82.8	7	0.25	14	298.15	0	Alberty (2006)	
+C00020	AMP	-554.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00022	Pyruvate	-350.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00023	Iron	0	7	0.25	14	298.15	0	Element	
+C00025	L-Glutamate	-372.4	7	0.25	14	298.15	1	Alberty (2006)	
+C00026	2-Oxoglutarate	-633.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00027	Hydrogen peroxide	-52.5	7	0.25	14	298.15	0	Alberty (2006)	
+C00031	D-Glucose	-427	7	0.25	14	298.15	1	Alberty (2006)	
+C00033	Acetate	-247.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00034	Manganese	0	7	0.25	14	298.15	0	Element	
+C00036	Oxaloacetate	-715	7	0.25	14	298.15	1	Alberty (2006)	
+C00037	Glycine	-176.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00041	L-Alanine	-85.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00042	Succinate	-530.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00048	Glyoxylate	-428.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00049	L-Aspartate	-452.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00058	Formate	-311.1	7	0.25	14	298.15	0	Alberty (2006)	
+C00059	Sulfate	-747.8	7	0.25	14	298.15	0	Alberty (2006)	
+C00064	L-Glutamine	-120.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00065	L-Serine	-225.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00067	Formaldehyde	-40	7	0.25	14	298.15	0	Maden (2000)	The value in Alberty (2006) is probably wrong
+C00074	Phosphoenolpyruvate	-1189.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00078	L-Tryptophan	374.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00079	L-Phenylalanine	241.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00080	H+	0	0	0	14	298.15	0	Element	
+C00082	L-Tyrosine	77.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00084	Acetaldehyde	24	7	0.25	14	298.15	1	Alberty (2006)	
+C00085	D-Fructose 6-phosphate	-1316	7	0.25	14	298.15	1	Alberty (2006)	
+C00086	Urea	-39.8	7	0.25	14	298.15	0	Alberty (2006)	
+C00088	Nitrite	-33	7	0.25	14	298.15	0	Alberty (2006)	
+C00087	Sulfur	0	7	0.25	14	298.15	0	Element	
+C00089	Sucrose	-668.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00092	D-Glucose 6-phosphate	-1319.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00093	sn-Glycerol 3-phosphate	-1077.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00094	Sulfite	-488	7	0.25	14	298.15	0	Alberty (2006)	
+C00095	D-Fructose	-426.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00097	L-Cysteine	-53.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00103	D-Glucose 1-phosphate	-1312	7	0.25	14	298.15	1	Alberty (2006)	
+C00111	Glycerone phosphate	-1095.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00116	Glycerol	-171.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00117	D-Ribose 5-phosphate	-1232.4	7	0.25	14	298.15	1	Alberty (2006)	
+C00118	D-Glyceraldehyde 3-phosphate	-1088.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00119	5-Phospho-alpha-D-ribose 1-diphosphate	-2977.4	7	0.25	14	298.15	1	Alberty (2006)	
+C00121	D-Ribose	-331.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00122	Fumarate	-523.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00123	L-Leucine	177.4	7	0.25	14	298.15	1	Alberty (2006)	
+C00124	D-Galactose	-420	7	0.25	14	298.15	1	Alberty (2006)	
+C00132	Methanol	-12.3	7	0.25	14	298.15	0	Alberty (2006)	
+C00147	Adenine	517.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00149	(S)-Malate	-682.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00152	L-Asparagine	-200.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00158	Citrate	-966.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00159	D-Mannose	-421.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00160	Glycolate	-409.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00164	Acetoacetate	-279.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00181	D-Xylose	-343	7	0.25	14	298.15	1	Alberty (2006)	
+C00183	L-Valine	89.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00184	Glycerone	-206.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00186	(S)-Lactate	-313.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00188	L-Threonine	-162.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00197	3-Phospho-D-glycerate	-1347	7	0.25	14	298.15	1	Alberty (2006)	
+C00198	D-Glucono-1,5-lactone	-496.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00199	D-Ribulose 5-phosphate	-1232	7	0.25	14	298.15	1	Alberty (2006)	
+C00207	Acetone	84.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00208	Maltose	-678.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00209	Oxalate	-677.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00212	Adenosine	335.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00216	D-Arabinose	-334.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00218	Methylamine	203.8	7	0.25	14	298.15	0	Alberty (2006)	
+C00224	Adenylyl sulfate	-1056.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00227	Acetyl phosphate	-1100.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00233	4-Methyl-2-oxopentanoate	-79.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00236	3-Phospho-D-glyceroyl phosphate	-2206.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00237	CO	-119.9	7	0.25	14	298.15	0	Alberty (2006)	
+C00243	Lactose	-671	7	0.25	14	298.15	1	Alberty (2006)	
+C00244	Nitrate	-109.5	7	0.25	14	298.15	0	Alberty (2006)	
+C00246	Butanoic acid	-68.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00247	L-Sorbose	-423	7	0.25	14	298.15	1	Alberty (2006)	
+C00249	Hexadecanoic acid	1002.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00252	Isomaltose	-691.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00257	D-Gluconic acid	-680.9	7	0.25	14	298.15	1	Thauer (1977)	
+C00258	D-Glycerate	-458.1	7	0.25	14	298.15	1	Alberty (2006)	
+C00262	Hypoxanthine	252.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00275	D-Mannose 6-phosphate	-1315	7	0.25	14	298.15	1	Alberty (2006)	
+C00282	Hydrogen	99.1	7	0.25	14	298.15	0	Alberty (2006)	
+C00283	Hydrogen sulfide	51.5	7	0.25	14	298.15	0	Alberty (2006)	
+C00288	CO2(tot)	-547	7	0.25	14	298.15	0	Alberty (2006)	
+C00294	Inosine	79.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00300	Creatine	107.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00305	Magnesium cation	-458.5	7	0.25	14	298.15	0	Alberty (2006)	
+C00309	D-Ribulose	-328.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00310	D-Xylulose	-338.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00311	Isocitrate	-959.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00354	D-Fructose 1,6-bisphosphate	-2207	7	0.25	14	298.15	1	Alberty (2006)	
+C00366	Urate	-194.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00379	Xylitol	-295.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00392	Mannitol	-372.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00407	L-Isoleucine	185.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00417	cis-Aconitate	-802.2	7	0.25	14	298.15	1	Alberty (2006)	
+C00463	Indole	509	7	0.25	14	298.15	1	Alberty (2006)	
+C00469	Ethanol	62.8	7	0.25	14	298.15	1	Alberty (2006)	
+C00476	D-Lyxose	-341.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00491	L-Cystine	-177.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00533	Nitric oxide	86.5	7	0.25	14	298.15	0	Alberty (2006)	
+C00543	Dimethylamine	321.8	7	0.25	14	298.15	0	Thauer (1977)	
+C00565	Trimethylamine	443.8	7	0.25	14	298.15	0	Thauer (1977)	
+C00575	3',5'-Cyclic AMP	-343.5	7	0.25	14	298.15	1	Alberty (2006)	
+C00577	D-Glyceraldehyde	-195.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00620	alpha-D-Ribose 1-phosphate	-1224.3	7	0.25	14	298.15	1	Alberty (2006)	
+C00631	2-Phospho-D-glycerate	-1340.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00636	D-Mannose 1-phosphate	-1309.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00644	D-Mannitol 1-phosphate	-1267.4	7	0.25	14	298.15	1	Alberty (2006)	
+C00673	2-Deoxy-D-ribose 5-phosphate	-1084.6	7	0.25	14	298.15	1	Alberty (2006)	
+C00697	Nitrogen	18.7	7	0.25	14	298.15	0	Alberty (2006)	
+C00791	Creatinine	261.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00794	D-Sorbitol	-375.9	7	0.25	14	298.15	1	Alberty (2006)	
+C00849	Ethyl acetate	-11.7	7	0.25	14	298.15	1	Alberty (2006)	
+C00887	Nitrous oxide	104.2	7	0.25	14	298.15	0	Alberty (2006)	
+C01005	O-Phospho-L-serine	-1119.8	7	0.25	14	298.15	1	Alberty (2006)	
+C01013	3-Hydroxypropanoate	-315.5	7	0.25	14	298.15	1	Alberty (2006)	
+C01083	alpha,alpha-Trehalose	-686.4	7	0.25	14	298.15	1	Alberty (2006)	
+C01096	Sorbitol 6-phosphate	-1266.9	7	0.25	14	298.15	1	Alberty (2006)	
+C01112	D-Arabinose 5-phosphate	-1235	7	0.25	14	298.15	1	Alberty (2006)	
+C01113	D-Galactose 6-phosphate	-1312	7	0.25	14	298.15	1	Alberty (2006)	
+C01127	4-Hydroxy-2-oxoglutarate	-812	7	0.25	14	298.15	1	Alberty (2006)	
+C01236	D-Glucono-1,5-lactone 6-phosphate	-1382.8	7	0.25	14	298.15	1	Alberty (2006)	
+C01326	Hydrogen cyanide	160.3	7	0.25	14	298.15	0	Wagman (1982)	
+C01353	Carbonic acid	-546.8	7	0.25	14	298.15	0	Alberty (2006)	
+C01384	Maleic acid	-513.8	7	0.25	14	298.15	1	Alberty (2006)	
+C01412	Butanal	196.1	7	0.25	14	298.15	1	Alberty (2006)	
+C01417	Cyanate	-98.2	7	0.25	14	298.15	0	Alberty (2006)	
+C01438	Methane	128.6	7	0.25	14	298.15	0	Alberty (2006)	
+C01507	L-Iditol	-374.3	7	0.25	14	298.15	1	Alberty (2006)	
+C01755	Thiocyanate	91.8	7	0.25	14	298.15	0	Wagman (1982)	
+C01845	Propan-2-ol	140.7	7	0.25	14	298.15	1	Alberty (2006)	
+C02037	Glycylglycine	-194.6	7	0.25	14	298.15	1	Alberty (2006)	
+C02226	2-Methylmaleate	-441	7	0.25	14	298.15	1	Alberty (2006)	
+C02271	Dichloromethane	15.4	7	0.25	14	298.15	0	Dolfing (1994)	
+C02357	2-Chlorobenzoate	-75.7	7	0.25	14	298.15	1	Dolfing (1992)	
+C02359	2-Fluorobenzoate	-236.5	7	0.25	14	298.15	1	Dolfing (1992)	
+C02364	3-Fluorobenzoate	-231	7	0.25	14	298.15	1	Dolfing (1992)	
+C02370	4-Chlorobenzoate	-77.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C02371	4-Fluorobenzoate	-226	7	0.25	14	298.15	1	Dolfing (1992)	
+C02612	(R)-2-Methylmalate	-602.7	7	0.25	14	298.15	1	Alberty (2006)	
+C03196	(S)-2-Hydroxyglutarate	-599	7	0.25	14	298.15	1	Alberty (2006)	
+C03232	3-Phosphonooxypyruvate	-1374.5	7	0.25	14	298.15	1	Alberty (2006)	
+C03383	D-Galactono-1,4-lactone	-497.9	7	0.25	14	298.15	1	Alberty (2006)	
+C03384	D-Galactose 1-phosphate	-1311.8	7	0.25	14	298.15	1	Alberty (2006)	
+C05361	Hydrazine	290.9	7	0.25	14	298.15	0	Thauer (1977)	
+C05572	4-Oxoglutaramate	-352.2	7	0.25	14	298.15	1	Alberty (2006)	
+C05979	Propane-1-ol	150.1	7	0.25	14	298.15	1	Alberty (2006)	
+C05984	2-Hydroxybutanoic acid	-221.9	7	0.25	14	298.15	1	Thauer (1977)	
+C06142	1-Butanol	235.6	7	0.25	14	298.15	1	Alberty (2006)	
+C06547	Ethylene	244.4	7	0.25	14	298.15	1	Dolfing (1994)	
+C06670	2,4-Dichlorobenzoate	-155	7	0.25	14	298.15	1	Dolfing (1992)	
+C06752	1,2-Dichloroethane	90	7	0.25	14	298.15	1	Dolfing (1994)	
+C06789	Tetrachloroethene	27.6	7	0.25	14	298.15	1	Dolfing (1994)	
+C06790	Trichloroethene	66.2	7	0.25	14	298.15	1	Dolfing (1994)	
+C06791	trans-1,2-Dichloroethene	113.5	7	0.25	14	298.15	1	Dolfing (1994)	
+C06792	cis-1,2-Dichloroethene	109.3	7	0.25	14	298.15	1	Dolfing (1994)	
+C06793	Vinyl chloride	181.9	7	0.25	14	298.15	1	Dolfing (1994)	
+C07561	Carbon tetrachloride	-45.1	7	0.25	14	298.15	0	Dolfing (1994)	
+C09306	Sulfur dioxide	-300.7	7	0.25	14	298.15	0	Thauer (1977)	
+C13827	Chloroform	-25.8	7	0.25	14	298.15	0	Dolfing (1994)	
+C14039	1,1-Dichloroethylene	113.7	7	0.25	14	298.15	1	Dolfing (1994)	
+C14400	1,2,3-Trichloropropane	103.2	7	0.25	14	298.15	1	Dolfing (1994)	
+C14705	1,1,1,2-Tetrachloroethane	3.7	7	0.25	14	298.15	1	Dolfing (1994)	
+C14818	Fe2+	-82.1	7	0.25	14	298.15	0	Thauer (1977)	
+C14819	Fe3+	-11.9	7	0.25	14	298.15	0	Thauer (1977)	
+C18246	1,1,1-Trichloroethane	53.2	7	0.25	14	298.15	1	Dolfing (1994)	
+C18247	1,1-Dichloroethane	94.3	7	0.25	14	298.15	1	Dolfing (1994)	
+C18248	Chloroethane	166.9	7	0.25	14	298.15	1	Dolfing (1994)	
+C19034	1,2-Dichloropropane	164.6	7	0.25	14	298.15	1	Dolfing (1994)	
+C19248	Hexachloroethane	-49.6	7	0.25	14	298.15	1	Dolfing (1994)	
+C19496	Pentachloroethane	-27.5	7	0.25	14	298.15	1	Dolfing (1994)	
+C19536	1,1,2-Trichloroethane	44.6	7	0.25	14	298.15	1	Dolfing (1994)	
+C80002	Monochlorobenzene	306	7	0.25	14	298.15	1	Dolfing (1992)	
+C80003	1,2-Dichlorobenzene	247.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C80004	1,3-Dichlorobenzene	244.8	7	0.25	14	298.15	1	Dolfing (1992)	
+C80005	1,4-Dichlorobenzene	241.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C80006	1,2,3-Trichlorobenzene	193.9	7	0.25	14	298.15	1	Dolfing (1992)	
+C80007	1,2,4-Trichlorobenzene	182.7	7	0.25	14	298.15	1	Dolfing (1992)	
+C80008	1,3,5-Trichlorobenzene	179	7	0.25	14	298.15	1	Dolfing (1992)	
+C80009	1,2,3,4-Tetrachlorobenzene	137.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C80010	1,2,3,5-Tetrachlorobenzene	130.7	7	0.25	14	298.15	1	Dolfing (1992)	
+C80011	1,2,4,5-Tetrachlorobenzene	135	7	0.25	14	298.15	1	Dolfing (1992)	
+C80012	Pentachlorobenzene	86.4	7	0.25	14	298.15	1	Dolfing (1992)	
+C80013	Hexachlorobenzene	46	7	0.25	14	298.15	1	Dolfing (1992)	
+C80014	3-Chlorobenzoate	-83.8	7	0.25	14	298.15	1	Dolfing (1992)	
+C80015	2,3-Dichlorobenzoate	-148.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C80016	2,5-Dichlorobenzoate	-157.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C80017	2,6-Dichlorobenzoate	-141.2	7	0.25	14	298.15	1	Dolfing (1992)	
+C80018	3,4-Dichlorobenzoate	-142.8	7	0.25	14	298.15	1	Dolfing (1992)	
+C80019	3,5-Dichlorobenzoate	-152.1	7	0.25	14	298.15	1	Dolfing (1992)	
+C80020	2,3,5-Trichlorobenzoate	-212.7	7	0.25	14	298.15	1	Dolfing (1992)	
+C80021	3,4,5-Trichlorobenzoate	-200.9	7	0.25	14	298.15	1	Dolfing (1992)	
+C80022	2-Bromobenzoate	-47.3	7	0.25	14	298.15	1	Dolfing (1992)	
+C80023	3-Bromobenzoate	-40.8	7	0.25	14	298.15	1	Dolfing (1992)	
+C80024	4-Bromobenzoate	-34.1	7	0.25	14	298.15	1	Dolfing (1992)	
+C80025	2-Iodobenzoate	15.7	7	0.25	14	298.15	1	Dolfing (1992)	
+C80026	3-Iodobenzoate	18.1	7	0.25	14	298.15	1	Dolfing (1992)	
+C80027	4-Iodobenzoate	20.9	7	0.25	14	298.15	1	Dolfing (1992)	
+C80028	2-Amino-5-chlorobenzoate	-12.6	7	0.25	14	298.15	1	Dolfing (1992)	
+C80029	2-Hydroxy-5-chlorobenzoate	-246.7	7	0.25	14	298.15	1	Dolfing (1992)	
+C80030	2-Methyl-5-chlorobenzoate	6.6	7	0.25	14	298.15	1	Dolfing (1992)	
+C80043	Chloromethane	69.5	7	0.25	14	298.15	0	Dolfing (1994)	
+C80045	Ethane	227	7	0.25	14	298.15	1	Dolfing (1994)	
+C80046	1,1,2,2-Tetrachloroethane	-7.4	7	0.25	14	298.15	1	Dolfing (1994)	
+C80047	Propane	318.6	7	0.25	14	298.15	1	Dolfing (1994)	
+C80048	1-Chloropropane	240.5	7	0.25	14	298.15	1	Dolfing (1994)	
+C80049	1,3-Dichloropropane	164.1	7	0.25	14	298.15	1	Dolfing (1994)	
+C80050	Butane	407.2	7	0.25	14	298.15	1	Dolfing (1994)	
+C80051	1-Chlorobutane	334.9	7	0.25	14	298.15	1	Dolfing (1994)	
+C80052	2-Chlorobutane	321.1	7	0.25	14	298.15	1	Dolfing (1994)	
+C80053	Pentane	498.2	7	0.25	14	298.15	1	Dolfing (1994)	
+C80054	1-Chloropentane	418.6	7	0.25	14	298.15	1	Dolfing (1994)	
+C80055	CH3NHp	444	7	0.25	14	298.15	0	Wagman (1982)	
+C11143	DMSO						0		Placeholder just to tell CC not to try to decompose this compound

CC/data_cc/kegg_compounds.json.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c41833baae8e1201bf20126c17b24c64e153bbade9b1756ced141beb0f6e17ff
+size 1188987

CC/data_cc/redox.tsv

@@ -0,0 +1,14 @@
+name	CID_ox	nH_ox	charge_ox	CID_red	nH_red	charge_red	E'0	pH	I	pMg	T	ref
+NAD	C00003	26	-1	C00004	27	-2	-0.32	7	0	14	298.15	CRC biochemistry (2010)
+NADP	C00006	25	-2	C00005	26	-3	-0.324	7	0	14	298.15	CRC biochemistry (2010)
+ferredoxin	C00139	0	1	C00138	0	0	-0.412	7	0	14	298.15	Prince (1987)
+ubiquinone (n=1)	C00399	26	0	C00390	28	0	0.113	7	0	14	298.15	Thauer (1977)
+menaquinone (n=1)	C00828	24	0	C05819	26	0	-0.074	7	0	14	298.15	Thauer (1977)
+FAD	C00016	33	0	C01352	35	0	-0.219	7	0	14	298.15	CRC biochemistry (2010)
+FAD(enz)	C80059	33	0	C80060	35	0	0.459	0	0	14	298.15	Alberty (2006)
+FMN	C00061	18	0	C01847	20	0	-0.219	7.09	0	14	298.15	CRC biochemistry (2010)
+thioredoxin	C00343	12	0	C00342	14	0	-0.27	7	0	14	298.15	CRC biochemistry (2010)
+coenzyme F420	C00876	36	0	C01080	38	0	-0.36	7	0	14	298.15	Deppenmeier (2008)
+methyl viologen	C00225	14	2	C80067	14	1	-0.44	7	0	14	298.15	Saeki (1985)
+dimethyl sulfoxide	C11143	6	0	C00580	8	0	0.16	7	0	14	298.15	Unden (1997)
+Trimethylamine	C01104	9	0	C00565	11	0	0.13	7	0	14	298.15	Unden (1997)