Mercurial > repos > recetox > retip_apply

annotate test-data/compounds-small.tsv @ 0:190407e59fa4 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
author recetox
date Wed, 30 Sep 2020 09:56:37 +0000
parents
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190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
1 Name InChIKey SMILES RT
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
2 Withanone FAZIYUIDUNHZRG-UHFFFAOYNA-N CC(C1CC(C)=C(C)C(=O)O1)C1(O)CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C 6.82
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
3 Corosolic acid HFGSQOYIOKBQOW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O 9.89
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
4 Maslinic acid MDZKJHQSJHYOHJ-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O 9.77
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
5 Soyasapogenol A CDDWAYFUFNQLRZ-UHFFFAOYNA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O 8.94
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
6 Ginsenoside Rh3 PHLXREOMFNVWOH-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 7.63
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
7 Ginsenoside compound K FVIZARNDLVOMSU-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C 9.51
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
8 Ginsenoside F1 XNGXWSFSJIQMNC-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C 6.59
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
9 alpha-Hederin KEOITPILCOILGM-UHFFFAOYNA-N CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O 7.96
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
10 Ginsenoside Rg5 NJUXRKMKOFXMRX-UHFFFAOYNA-N CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 9.63
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
11 Ginsenoside F3 HJRVLGWTJSLQIG-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C 6.11
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
12 Ginsenoside Rb2 NODILNFGTFIURN-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 6.14
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
13 Ginsenoside Rb1 GZYPWOGIYAIIPV-UHFFFAOYNA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C 5.88
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
14 Saikosaponin D KYWSCMDFVARMPN-UHFFFAOYNA-N CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O 8.25
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
15 Licoricesaponin H2 LPLVUJXQOOQHMX-UHFFFAOYNA-N CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O 7.03
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
16 Saikosaponin C PYJMYPPFWASOJX-UHFFFAOYNA-N CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC54C)C3(C)C)C(O)C2O)C(O)C(O)C1O 6.29
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
17 Ginsenoside Ro NFZYDZXHKFHPGA-UHFFFAOYNA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O 6.18
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
18 Asiaticoside WYQVAPGDARQUBT-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 5.21
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
19 Madecassoside BNMGUJRJUUDLHW-UHFFFAOYNA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 4.88
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
20 Chrysanthellin B WNGIVKPPGCCJNP-UHFFFAOYNA-N CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(O)COC4OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5O)C(O)C3O)C2O)C(O)C(O)C1O 5.79
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
21 Hederacoside C RYHDIBJJJRNDSX-UHFFFAOYNA-N CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O 5.38
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
22 Lyalosidic acid UZLBTLIRYSYTRG-UHFFFAOYNA-N OCC1OC(OC2OC=C(C(CC3=NC=CC4=C3NC3=C4C=CC=C3)C2C=C)C(O)=O)C(O)C(O)C1O 3.72
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
23 5(S)-5-carboxystrictosidine LHKZIVMTXZLOTP-UHFFFAOYNA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC1NC(CC2=C1NC1=C2C=CC=C1)C(O)=O 4.13
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
24 Thalsimine YWNUNVSMOKMJMG-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN=C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4OC 4.25
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
25 Isohernandezine FUZMQNZACIFDBL-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4OC 4.41
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
26 3.4,5-Trihydroxystilbene LUKBXSAWLPMMSZ-UHFFFAOYSA-N OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1 5
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
27 trans-pterostilbene VLEUZFDZJKSGMX-UHFFFAOYSA-N COC1=CC(C=CC2=CC=C(O)C=C2)=CC(OC)=C1 8.02
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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28 E-Resveratrol trimethyl ether GDHNBPHYVRHYCC-UHFFFAOYSA-N COC1=CC=C(C=CC2=CC(OC)=CC(OC)=C2)C=C1 9.6
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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29 Triacetyl resveratrol PDAYUJSOJIMKIS-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=CC2=CC(OC(C)=O)=CC(OC(C)=O)=C2)C=C1 8.46
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
30 trans-piceid HSTZMXCBWJGKHG-UHFFFAOYNA-N OCC1OC(OC2=CC(C=CC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O 4.05
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
31 Pseudojervine HYDDDNUKNMMWBD-UHFFFAOYNA-N CC1C2NCC(C)CC2OC11CCC2C3CC=C4CC(CCC4(C)C3C(=O)C2=C1C)OC1OC(CO)C(O)C(O)C1O 4.01
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
32 Digitonin UVYVLBIGDKGWPX-UHFFFAOYNA-N CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C 6.99
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
33 N-Acetylsolasodine JXAZKNVJWYDQJY-UHFFFAOYNA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1C(C)=O 7.36
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
34 O-Acetylsolasodine MCQNPWNREVNWDQ-UHFFFAOYNA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1 8.16
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
35 Bergenin YWJXCIXBAKGUKZ-UHFFFAOYNA-N COC1=C(O)C2=C(C=C1O)C(=O)OC1C(O)C(O)C(CO)OC21 2.86
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
36 Hydrocotarnine XXANNZJIZQTCBP-UHFFFAOYSA-N COC1=C2CN(C)CCC2=CC2=C1OCO2 3.33
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
37 (-)-B-Hydrastine JZUTXVTYJDCMDU-UHFFFAOYNA-N COC1=C(OC)C2=C(C=C1)C(OC2=O)C1N(C)CCC2=C1C=C1OCOC1=C2 4.21
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
38 4-Aminoantipyrin RLFWWDJHLFCNIJ-UHFFFAOYSA-N CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1 2.76
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
39 Vanillin acetate PZSJOBKRSVRODF-UHFFFAOYSA-N COC1=C(OC(C)=O)C=CC(C=O)=C1 5.59
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
40 4-Hydroxyquinoline PMZDQRJGMBOQBF-UHFFFAOYSA-N OC1=CC=NC2=C1C=CC=C2 2.93
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
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diff changeset
41 Schizandrin YEFOAORQXAOVJQ-UHFFFAOYNA-N COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)(O)C(C)C2 7.59
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
42 Iso-gamma-fagarine VNBUMBNLPGLBML-UHFFFAOYSA-N COC1=CC=CC2=C1N(C)C1=C(C=CO1)C2=O 5.59
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
43 Atractylenolide III FBMORZZOJSDNRQ-UHFFFAOYNA-N CC1=C2CC3C(=C)CCCC3(C)CC2(O)OC1=O 7.91
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
44 Amygdalin XUCIJNAGGSZNQT-UHFFFAOYNA-N OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 3.32
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
45 Procaine MFDFERRIHVXMIY-UHFFFAOYSA-N CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 2.75
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
46 Aristolochic acid B MEEXETVZNQYRSP-UHFFFAOYSA-N OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=CC=CC=C21)[N+]([O-])=O 7.55
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
47 Aristolochic acid C NBFGYDJKTHENDP-UHFFFAOYSA-N OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=CC=C(O)C=C21)[N+]([O-])=O 5.96
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
48 Gallic acid LNTHITQWFMADLM-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C(O)=C1 2.04
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
49 Paeonol UILPJVPSNHJFIK-UHFFFAOYSA-N COC1=CC=C(C(C)=O)C(O)=C1 6.57
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
50 Oxyacanthine HGNHIFJNOKGSKI-UHFFFAOYNA-N COC1=CC2=C3C(CC4=CC=C(OC5=CC(CC6N(C)CCC7=CC(OC)=C(OC3=C1OC)C=C67)=CC=C5O)C=C4)N(C)CC2 3.76
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
51 Thalsimidine CLDCTFPNFRITPI-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C(O)C(OC)=C(OC)C(OC5=C(OC)C=C6CCN=C(CC7=CC=C(OC1=C2)C=C7)C6=C5)=C34 3.96
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
52 (S.S)-(+)-Tetrandrine WVTKBKWTSCPRNU-UHFFFAOYNA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4 4,19
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
53 Seco-isolariciresinol diglucoside SBVBJPHMDABKJV-UHFFFAOYNA-N COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 3.67
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
54 Enterolactone HVDGDHBAMCBBLR-UHFFFAOYNA-N OC1=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=CC=C1 6.18
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
55 Matairesinol MATGKVZWFZHCLI-UHFFFAOYNA-N COC1=CC(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O 5.96
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
56 Arctigenin NQWVSMVXKMHKTF-UHFFFAOYNA-N COC1=CC=C(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)C=C1OC 6.63
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
57 Enterodiol DWONJCNDULPHLV-UHFFFAOYNA-N OCC(CC1=CC(O)=CC=C1)C(CO)CC1=CC(O)=CC=C1 5.26
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
58 Secoisolariciresinol PUETUDUXMCLALY-UHFFFAOYNA-N COC1=CC(CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2)=CC=C1O 4.76
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
59 Justicidin G VINGQMQXGDIELG-UHFFFAOYSA-N COC1=C2OCOC2=CC2=C(C3=C(C=C12)C(=O)OC3)C1=CC2=C(OCO2)C=C1 8.93
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
60 Jusmicranthin ethyl ether JJXCEOLNFSCNNE-UHFFFAOYNA-N CCOC1OC(=O)C2=C1C(C1=CC3=C(OCO3)C=C1)=C1C3=C(OCO3)C=CC1=C2 8.82
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
61 Carbazochrome sulfonate OZCACMPSTYQSMM-UHFFFAOYNA-N CN1C(CC2=CC(=NNC(O)=N)C(=O)C=C12)S(O)(=O)=O 2.69
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
62 Gelsenicine BIGABVPVCRHEES-UHFFFAOYNA-N CCC1=NC2CC3(C4CC1C2CO4)C(=O)N(OC)C1=C3C=CC=C1 3.99
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
63 Gramine OCDGBSUVYYVKQZ-UHFFFAOYSA-N CN(C)CC1=CNC2=CC=CC=C12 3.06
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
64 Koumine VTLYEMHGPMGUOT-UHFFFAOYNA-N CN1CC2(C=C)C3CC4OCC3C1CC21C4=NC2=CC=CC=C12 3.58
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
65 Gardneramine RIMDDIPKIZTBHU-UHFFFAOYNA-N COCC=C1CN2C3CC45C2CC1C3COC4=NC1=C5C(OC)=C(OC)C=C1OC 3.82
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
66 Gentiopicroside DUAGQYUORDTXOR-UHFFFAOYNA-N OCC1OC(OC2OC=C3C(=O)OCC=C3C2C=C)C(O)C(O)C1O 3.44
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
67 Swertiamarin HEYZWPRKKUGDCR-UHFFFAOYNA-N OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O 3.2
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
68 1-Isothiocyanato-4-(methylsulfinyl)-butane SUVMJBTUFCVSAD-UHFFFAOYNA-N CS(=O)CCCCN=C=S 3.69
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
69 1-Methylsulfinylbutenyl isothiocyante QKGJFQMGPDVOQE-UHFFFAOYNA-N CS(=O)C=CCCN=C=S 3.77
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
70 7-Methylsulfenylheptyl isothiocyanate LDIRGNDMTOGVRB-UHFFFAOYSA-N CSCCCCCCCN=C=S 9.19
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
71 Ginkgolide B SQOJOAFXDQDRGF-UHFFFAOYNA-N CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 5.36
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
72 Ginkgolide C AMOGMTLMADGEOQ-UHFFFAOYNA-N CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O 4.33
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
73 Gossypetin-8-C-glucoside SJRXVLUZMMDCNG-UHFFFAOYNA-N OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O 4.64
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
74 isosakuranetin-7-O-neohesperidoside NLAWPKPYBMEWIR-UHFFFAOYNA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O 5.42
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
75 isosakuranetin-7-O-rutinoside RMCRQBAILCLJGU-UHFFFAOYNA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1 5.33
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
76 Icariin TZJALUIVHRYQQB-UHFFFAOYNA-N COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O 5.43
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
77 Kaempferol-3-O-robinoside-7-O-rhamnoside PEFASEPMJYRQBW-UHFFFAOYNA-N CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(OC5OC(C)C(O)C(O)C5O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O 3.55
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
78 Myricetin-3-O-xyloside SBEOEJNITMVWLK-UHFFFAOYNA-N OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O 3.9
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
79 Quercetin-3-O-vicianoside YNMFDPCLPIMRFD-UHFFFAOYNA-N OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O 3.7
190407e59fa4 "planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/retip commit 931ccc430a2b20eebd174d29b45bf3fa18e85f58"
recetox
parents:
diff changeset
80 Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha UYVBMGULWGRDQT-UHFFFAOYNA-N CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O 3.98