Mercurial > repos > iuc > rp2paths

diff test-data/rp2paths_compounds.tsv @ 0:1e7007e80a4b draft

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planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/rp2paths commit c7d83bf1145bcd43d933d91d5a39af58b8f1834c
author iuc
date Mon, 17 Oct 2022 21:20:40 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/rp2paths_compounds.tsv	Mon Oct 17 21:20:40 2022 +0000
@@ -0,0 +1,33 @@
+Compound ID	Structure
+CMPD_0000000003	[H]Oc1c([H])c([H])c([H])c([H])c1O[H]
+CMPD_0000000005	[H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]
+CMPD_0000000007	[H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]
+CMPD_0000000008	[H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]
+CMPD_0000000009	[H]Oc1c([H])c([H])c([H])c([H])c1[H]
+CMPD_0000000010	[H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]
+CMPD_0000000015	[H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]
+CMPD_0000000020	[H]OC(=NC([H])([H])C([H])([H])SC(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]
+CMPD_0000000025	[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H]
+CMPD_0000000028	[H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]
+MNXM1	[H+]
+MNXM01	[H+]
+MNXM10	[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])(O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]
+MNXM11	[H]OP(=O)(O[H])OP(=O)(O[H])O[H]
+MNXM1132	[H]OC(=O)C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1C(=O)SC([H])([H])C([H])([H])N=C(O[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]
+MNXM12	[H]OC(=NC([H])([H])C([H])([H])S[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C1([H])OC([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)C([H])(O[H])C1([H])OP(=O)(O[H])O[H]
+MNXM164	[H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]
+MNXM188	[H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]
+MNXM2	[H]O[H]
+MNXM25	[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H]
+MNXM337	[H]OC(=O)C(OC1([H])C([H])=C(C(=O)O[H])C([H])=C([H])C1([H])O[H])=C([H])[H]
+MNXM4	O=O
+MNXM421	[H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]
+MNXM438	[H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]
+MNXM455	[H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H]
+MNXM473	[H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
+MNXM497	[H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
+MNXM6	[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]
+MNXM611	[H]OC(=O)C1=C([H])C(=O)C([H])(O[H])C([H])(O[H])C1([H])[H]
+MNXM76	[H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]
+MNXM799	[H]OC(=O)C(OC1([H])C([H])=C([H])C([H])=C(C(=O)O[H])C1([H])O[H])=C([H])[H]
+TARGET_0000000001	[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]