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view test-data/rp2paths_compounds.tsv @ 3:9c11cb2b1a71 draft

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planemo upload for repository https://github.com/brsynth/rp2paths commit 2e8aa2e7c0581c7eed2074d15f7e4317ecde2ad6
author tduigou
date Mon, 01 May 2023 01:21:17 +0000
parents 2782bee7c5a6
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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]