Mercurial > repos > recetox > isolib

comparison test-data/edge_case.tabular @ 6:f0fe957df1cc draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628
author recetox
date Thu, 12 Jun 2025 09:17:20 +0000
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5:964b4559eb1b 6:f0fe957df1cc
1 name formula rt group
2 Glyphosate C3H8NO5P QCmix+
3 Chlormequat chloride C5H13NCl QCmix+
4 (Aminomethyl)phosphonic acid CH6NO3P QCmix+
5 alpha-Fluoro-beta-alanine C3H6NO2F QCmix+
6 5-fluorouracil C4H3N2O2F QCmix+
7 Gemcitabine C9H11N3O4F2 1.10 QCmix+
8 Cyclophosphamide C7H15N2O2Cl2P 4.20 QCmix+
9 Cytarabine C9H13N3O5 0.80 QCmix+
10 Ifosfamide C7H15N2O2Cl2P 3.90 QCmix+
11 Paraquat dichloride C12H14N2 QCmix+
12 Acetaminophen sulfate C8H9NO5S 0.50 QCmix+
13 Acetaminophen mercapturate C13H16N2O5S 2.30 QCmix+
14 Resorcinol C6H6O2 QCmix+
15 Caffeic acid 3-O-sulfate C9H8O7S QCmix+
16 Omethoate C5H12NO4PS 1.30 QCmix+
17 Malathion dicarboxylic Acid C6H11O6PS2 4.30 QCmix+
18 4-Nitrophenol C6H5NO3 QCmix+
19 2-(diethylamino)-6-methylpyrimidin-4-ol C9H15N3O 1.60 QCmix+
20 "O,O-Dimethyldithiophosphate" C2H7O2PS2 4.30 QCmix+
21 "1,3-Dichloro-2-propanol" C3H6OCl2 QCmix+
22 Acetaminophen C8H9NO2 1.50 QCmix+
23 Methylparaben C8H8O3 6.80 QCmix+
24 Butylparaben C11H14O3 6.80 QCmix+
25 Bentazone C10H12N2O3S QCmix+
26 "2,4-Dihydroxybenzophenone" C13H10O3 7.20 QCmix+
27 "2,6-Diethylaniline" C10H15N 5.10 QCmix+
28 DEET C12H17NO 5.80 QCmix+
29 "2,4-Dichlorophenol" C6H4OCl2 0.80 QCmix+
30 3-Phenoxybenzoic acid C13H10O3 7.16 QCmix+
31 "3,5,6-Trichloro-2-pyridinol" C5H2NOCl3 6.80 QCmix+
32 Perfluorohexanesulfonic acid C6HO3F13S QCmix+
33 "2,4-Dibromophenol" C6H4OBr2 QCmix+
34 Bisphenol A C15H16O2 7.10 QCmix+
35 Benzophenone C13H10O 7.20 QCmix+
36 "Tris(1,3-dichloro-2-propyl) phosphate" C9H15O4Cl6P 7.40 QCmix+
37 Ibuprofen C13H18O2 QCmix+
38 Ipconazole C18H24N3OCl 7.60 QCmix+
39 Chlorfenvinphos C12H14O4Cl3P 7.40 QCmix+
40 Fipronil sulfone C12H4N4O2Cl2F6S 7.24 QCmix+
41 "2,3,4,5-Tetrachlorophenol" C6H2OCl4 QCmix+
42 "Tris(2,3-dibromopropyl) phosphate" C9H15O4Br6P QCmix+
43 Mono-2-ethylhexyl phthalate C16H22O4 8.04 QCmix+
44 Fipronil C12H4N4OCl2F6S 7.07 QCmix+
45 Perfluorooctanesulfonic acid C8HO3F17S QCmix+
46 "2,3,4,5-Tetrabromophenol" C6H2OBr4 QCmix+
47 Perfluorooctanoic acid C8HO2F15 QCmix+
48 Triclosan C12H7O2Cl3 5.65 QCmix+
49 Perfluorononanoic acid C9HO2F17 QCmix+
50 Paclitaxel C47H51NO14 8.00 QCmix+
51 Acetaminophen glucuronide C14H17NO8 3.00 QCmix+
52 Lidocaine C14H22N2O 1.70 QCmix+
53 "Bis(1,3-dichloro-2-propyl) phosphate" C6H11O4Cl4P 6.30 QCmix+
54 Irinotecan Hydrochloride Trihydrate C33H38N4O6 6.80 QCmix+
55 5-Azacytidine C8H12N4O5 QCmix+
56 Dacarbazine C6H10N6O 1.00 QCmix+
57 "1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane" C4H3OF7 QCmix+
58 Tamoxifen Citrate C26H29NO 7.10 QCmix+
59 Amoxicillin C16H19N3O5S 1.20 QCmix+
60 Bisphenol S Bis-b-d-Glucuronide C24H26O16S QCmix+
61 Pentafluoroethanesulfonic acid C2HO3F5S QCmix+
62 Crotetamide C12H22N2O2 4.20 QCmix+
63 Deoxynivalenol C15H20O6 2.20 QCmix+
64 Cotinine C10H12N2O 1.00 QCmix+
65 Hydroxycotinine C10H12N2O2 0.90 QCmix+
66 Bisphenol A b-D-Glucuronide C21H24O8 QCmix+
67 Fumonisin b1 C34H59NO15 6.00 QCmix+
68 Vincristine C46H56N4O10 5.60 QCmix+
69 alpha-Hexabromocyclododecane C12H18Br6 QCmix+
70 Etoposide C29H32O13 7.30 QCmix+
71 Methotrexate C20H22N8O5 3.30 QCmix+
72 Aminopterin C19H20N8O5 2.60 QCmix+
73 Bisphenol A sulfate C15H16O5S QCmix+
74 Ciprofloxacin C17H18N3O3F 4.30 QCmix+
75 Benzo[a]anthracene C18H12 QCmix+
76 Dibutyl decanedioate C18H34O4 7.70 QCmix+
77 Benzo[a]pyrene C20H12 QCmix+
78 "Indeno[1,2,3-cd]pyrene" C22H12 QCmix+
79 "2,2',4,4',5,5'-Hexachlorobiphenyl" C12H4Cl6 QCmix+
80 Bis(2-ethylhexyl) terephthalate C24H38O4 8.00 QCmix+
81 Bis(2-ethylhexyl) phthalate C24H38O4 8.04 QCmix+
82 Tris(2-ethylhexyl) trimellitate C33H54O6 9.90 QCmix+
83 Bis(2-ethylhexyl) tetrabromophthalate C24H34O4Br4 QCmix+
84 Abamectin C48H72O14 PM4+
85 Acetamiprid C10H11N4Cl 4.13 PM4+
86 Ametryn C9H17N5S 5.66 PM4+
87 Amitraz C19H23N3 7.97 PM4+
88 Azoxystrobin C22H17N3O5 7.51 PM4+
89 Benalaxyl C20H23NO3 7.60 PM4+
90 Benzoximate C18H18NO5Cl 7.68 PM4+
91 Boscalid C18H12N2OCl2 7.40 PM4+
92 Butafenacil C20H18N2O6ClF3 7.31 PM4+
93 Carbetamide C12H16N2O3 4.92 PM4+
94 Carfentrazone ethyl C15H14N3O3Cl2F3 7.43 PM4+
95 Chlorantraniliprole C18H14N5O2BrCl2 7.30 PM4+
96 Clofentezine C14H8N4Cl2 7.93 PM4+
97 Cymoxanil C7H10N4O3 3.61 PM4+
98 Cyprodinil C14H15N3 7.39 PM4+
99 Cyromazine C6H10N6 0.81 PM4+
100 Dimoxystrobin C19H22N2O3 7.58 PM4+
101 Dinotefuran C7H14N4O3 1.54 PM4+
102 Doramectin C50H74O14 PM4+
103 Eprinomectin C49H73NO14 PM4+
104 Famoxadon C22H18N2O4 PM4+
105 Fenazaquin C20H22N2O 9.68 PM4+
106 Fenhexamid C14H17NO2Cl2 7.28 PM4+
107 Fenpyroximate C24H27N3O4 8.51 PM4+
108 Flonicamid C9H6N3OF3 1.75 PM4+
109 Fluazinam C13H4N4O4Cl2F6 PM4+
110 Fludioxonil C12H6N2O2F2 7.07 PM4+
111 Fluoxastrobin C21H16N4O5ClF 7.62 PM4+
112 Flutolanil C17H16NO2F3 7.01 PM4+
113 Furalaxyl C17H19NO4 7.04 PM4+
114 Halofenozide C18H19N2O2Cl 7.09 PM4+
115 Imazalil C14H14N2OCl2 5.14 PM4+
116 Imidacloprid C9H10N5O2Cl 3.88 PM4+
117 Ivermectin C48H74O14 PM4+
118 Kresoxim methyl C18H19NO4 7.60 PM4+
119 Mandipropamid C23H22NO4Cl 7.54 PM4+
120 Mepanipyrim C14H13N3 7.50 PM4+
121 Mepronil C17H19NO2 7.26 PM4+
122 Metaflumizone C24H16N4O2F6 7.64 PM4+
123 Metalaxyl C15H21NO4 6.64 PM4+
124 Methoxyfenozide C22H28N2O3 7.21 PM4+
125 Moxidectin C37H53NO8 8.67 PM4+
126 Myclobutanil C15H17N4Cl 7.08 PM4+
127 Nitenpyram C11H15N4O2Cl 1.69 PM4+
128 Oxadixyl C14H18N2O4 5.40 PM4+
129 Picoxystrobin C18H16NO4F3 7.33 PM4+
130 Piperonyl butoxide C19H30O5 PM4+
131 Prochloraz C15H16N3O2Cl3 7.67 PM4+
132 Prometon C10H19N5O 4.22 PM4+
133 Pymetrozine C10H11N5O 1.47 PM4+
134 Pyracarbolid C13H15NO2 5.83 PM4+
135 Pyrimethanil C12H13N3 6.88 PM4+
136 Pyriproxyfen C20H19NO3 8.01 PM4+
137 Quinoxyfen C15H8NOCl2F 8.34 PM4+
138 Rotenone C23H22O6 8.44 PM4+
139 Secbumeton C10H19N5O 4.22 PM4+
140 Spiroxamine C18H35NO2 5.76 PM4+
141 Tebufenozide C22H28N2O2 7.29 PM4+
142 Tebufenpyrad C18H24N3OCl 7.71 PM4+
143 Terbumeton C10H19N5O 4.22 PM4+
144 Triadimefon C14H16N3O2Cl 7.19 PM4+
145 Trifloxystrobin C20H19N2O4F3 7.58 PM4+
146 Zoxamide C14H16NO2Cl3 7.57 PM4+
147 Acibenzolar-S-methyl C8H6N2OS2 7.84 PM5+
148 Bupirimate C13H24N4O3S 7.10 PM5+
149 Buprofezin C16H23N3OS 7.55 PM5+
150 Carboxin C12H13NO2S 6.69 PM5+
151 Clethodim C17H26NO3ClS 7.81 PM5+
152 Clothianidin C6H8N5O2ClS 3.50 PM5+
153 Cyazofamid C13H13N4O2ClS 7.40 PM5+
154 Ethiprole C13H9N4OCl2F3S 6.87 PM5+
155 Ethofumesate C13H18O5S 6.95 PM5+
156 Fenamidone C17H17N3OS 7.28 PM5+
157 Fipronil C12H4N4OCl2F6S 7.08 PM5+
158 Flubendiamide C23H22N2O4F7IS 7.31 PM5+
159 Flufenacet C14H13N3O2F4S 7.14 PM5+
160 Hexythiazox C17H21N2O2ClS 8.01 PM5+
161 Mefenacet C16H14N2O2S 7.73 PM5+
162 Mesotrione C14H13NO7S PM5+
163 Methoprotryne C11H21N5OS 6.34 PM5+
164 Metribuzin C8H14N4OS 5.56 PM5+
165 Prometryne C10H19N5S 6.31 PM5+
166 Propargite C19H26O4S 7.69 PM5+
167 Prothioconazole C14H15N3OCl2S PM5+
168 Pyridaben C19H25N2OClS 8.08 PM5+
169 Simetryn C8H15N5S 4.97 PM5+
170 Sulfentrazone C11H10N4O3Cl2F2S 5.92 PM5+
171 Terbutryn C10H19N5S 6.31 PM5+
172 Thiabendazole C10H7N3S 3.30 PM5+
173 Thiacloprid C10H9N4ClS 5.32 PM5+
174 Thiamethoxam C8H10N5O3ClS 2.88 PM5+
175 Thiofanox C9H18N2O2S PM5+
176 Tricyclazole C9H7N3S PM5+