Mercurial > repos > recetox > rem_complex

annotate test-data/sample_output.csv @ 0:a0e07a0bc047 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
author recetox
date Mon, 27 Nov 2023 09:04:04 +0000
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Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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diff changeset
1 inchi,formula,num_peaks,compound_name,smiles,comment,retention_index
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
parents:
diff changeset
2 "InChI=1S/C13H14O/c1-13(10-14)9-12(13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,9-10H2,1H3/t12-,13-/m0/s1",C13H14O,20,"((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol",C[C@@]1(CO)C[C@@H]1C#Cc1ccccc1,SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588|,1588.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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3 "InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1",C34H54O4,14,"((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate",C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353|,3353.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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4 "InChI=1S/C11H15NO2S/c1-9-2-4-10(5-3-9)15-7-6-12-8-11(13)14/h2-5,12H,6-8H2,1H3,(H,13,14)",C11H15NO2S,20,((2-[(4-Methylphenyl)sulfanyl]ethyl)amino)acetic acid,Cc1ccc(SCCNCC(=O)O)cc1,SpectrumID: 1226271; Source: W5-1989-35586-29950; QI: 400; Class: Alpha amino acids |RI:2011|,2011.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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5 "InChI=1S/C12H16N2O2S/c1-12(7-15)8-17-11(14-12)13-9-3-5-10(16-2)6-4-9/h3-6,15H,7-8H2,1-2H3,(H,13,14)",C12H16N2O2S,167,"((2Z)-2-[(4-Methoxyphenyl)imino]-4-methyl-1,3-thiazolidin-4-yl)methanol",COc1ccc(NC2=NC(C)(CO)CS2)cc1,SpectrumID: 1432066; Source: AD-0-2532-0; QI: 900; Class: Methoxyanilines |RI:2319|,2319.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
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6 "InChI=1S/C23H17F3N2O/c24-23(25,26)22-19(16-10-4-1-5-11-16)20(21(29)17-12-6-2-7-13-17)28(27-22)18-14-8-3-9-15-18/h1-15,19-20H/t19-,20+/m1/s1",C23H17F3N2O,9,"((3S,4R)-2,4-Diphenyl-5-trifluoromethyl-3,4-dihydro-2H-pyrazol-3-yl)-phenyl-methanone",O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)C(C(F)(F)F)=NN1c1ccccc1,SpectrumID: 1676300; Source: F4-43-2771-4a; QI: 56; Class: Alkyl-phenylketones; CASRN not real! |RI:2735|,2735.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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7 "InChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8,10,13-16H,5-7,9H2,1-3H3/t13-,14+,15-/m0/s1",C15H24O,156,"((4aS,8S,8aR)-8-isopropyl-5-methyl-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)methanol",CC1=CC[C@@H](C(C)C)[C@@H]2C=C(CO)CC[C@H]12,"SpectrumID: 1815091; Source: N.Kacem, et al. Industrial Crops and Products, V.90, 2016, P.87-93; QI: 881; Class: Sesquiterpenoids; CASRN not real! |RI:1683|",1683.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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8 "InChI=1S/C17H28NO6P/c1-13(2)23-25(21,24-14(3)4)18(12-17(19)20)11-10-15-6-8-16(22-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H,19,20)",C17H28NO6P,12,((Diisopropoxyphosphoryl)[2-(4-methoxyphenyl)ethyl]amino)acetic acid,COc1ccc(CCN(CC(=O)O)P(=O)(OC(C)C)OC(C)C)cc1,SpectrumID: 1356024; Source: W5-1989-35199-30337; QI: 78; Class: Alpha amino acids and derivatives,
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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9 "InChI=1S/C19H27NO/c1-3-19-11-7-13-20(18(19)14-17(21)10-12-19)15(2)16-8-5-4-6-9-16/h4-6,8-9,15,18H,3,7,10-14H2,1-2H3/t15-,18-,19+/m0/s1",C19H27NO,21,"(+)-(1'S,4aR,8aS)-4a-Ethyl-1-(1'-phenylethyl)octahydroquinolin-7-one",CC[C@]12CCCN([C@@H](C)c3ccccc3)[C@H]1CC(=O)CC2,SpectrumID: 1634636; Source: KD-12-2102-6; QI: 147; Class: Quinolidines; CASRN not real! |RI:2267|,2267.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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10 "InChI=1S/C22H36O5/c1-14(23)9-10-18-21(6)12-8-11-20(4,5)19(21)17(26-15(2)24)13-22(18,7)27-16(3)25/h17-19H,8-13H2,1-7H3/t17-,18+,19-,21+,22+/m0/s1",C22H36O5,9,"(+)-(1R,2R,4S,4aS,8aS)-4-(Acetyloxy)-2,5,5,8a-tetramethyl-1-(3-oxobutyl)decahydro-2-naphthlenyl acetate",CC(=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](OC(C)=O)C[C@@]1(C)OC(C)=O,SpectrumID: 1624823; Source: KC-57-5677-51; QI: 106; Class: Sesquiterpenoids; CASRN not real! |RI:2534|,2534.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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11 "InChI=1S/C13H20O2/c1-9-7-8-13(15-9,12(4,5)6)10(2)11(3)14/h7-9H,2H2,1,3-6H3/t9-,13+/m0/s1",C13H20O2,14,"(+)-(2'S,5'S)-3-(2'-tert-Butyl-5'-methyl-2',5'-dihydrofuran-2'-yl)but-3-en-2-one",C=C(C(C)=O)[C@@]1(C(C)(C)C)C=C[C@H](C)O1,"SpectrumID: 1618842; Source: F4-0-2808-29; QI: 171; Class: Alpha-branched alpha,beta-unsaturated ketones; CASRN not real! |RI:1382|",1382.0
a0e07a0bc047 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit 833f7671d1e1b713d52ba5c7e59d28be38b92b1e
recetox
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12 "InChI=1S/C15H18O3/c1-10-13(8-15-12(16)7-14(10)18-15)17-9-11-5-3-2-4-6-11/h2-6,10,13-15H,7-9H2,1H3/t10-,13+,14-,15-/m1/s1",C15H18O3,11,"(+)-(1S,3R,4S,5R)-3-Benzyloxy-4-methyl-8-oxabicyclo[3.2.1]octan-6-one",C[C@@H]1[C@@H](OCc2ccccc2)C[C@H]2O[C@@H]1CC2=O,SpectrumID: 871257; Source: QC-10-1542-4; QI: 23; Class: Benzylethers; CASRN not real! |RI:1893|,1893.0