Mercurial > repos > tduigou > rp2paths

comparison test-data/rp2paths_compounds.tsv @ 0:2782bee7c5a6 draft

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"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
author tduigou
date Thu, 02 Dec 2021 12:27:28 +0000
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-1:000000000000 0:2782bee7c5a6
1 Compound ID Structure
2 CMPD_0000000003 [H]Oc1c([H])c([H])c([H])c([H])c1O[H]
3 CMPD_0000000005 [H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]
4 CMPD_0000000007 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]
5 CMPD_0000000008 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]
6 CMPD_0000000009 [H]Oc1c([H])c([H])c([H])c([H])c1[H]
7 CMPD_0000000010 [H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]
8 CMPD_0000000015 [H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]
9 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]
10 CMPD_0000000025 [H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H]
11 CMPD_0000000028 [H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]
12 MNXM1 [H+]
13 MNXM01 [H+]
14 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]
15 MNXM11 [H]OP(=O)(O[H])OP(=O)(O[H])O[H]
16 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]
17 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]
18 MNXM164 [H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]
19 MNXM188 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]
20 MNXM2 [H]O[H]
21 MNXM25 [H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H]
22 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]
23 MNXM4 O=O
24 MNXM421 [H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]
25 MNXM438 [H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]
26 MNXM455 [H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H]
27 MNXM473 [H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
28 MNXM497 [H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
29 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]
30 MNXM611 [H]OC(=O)C1=C([H])C(=O)C([H])(O[H])C([H])(O[H])C1([H])[H]
31 MNXM76 [H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]
32 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]
33 TARGET_0000000001 [H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]