Mercurial > repos > tduigou > rp2paths

annotate test-data/rp2paths_compounds.tsv @ 4:aed346f2e254 draft

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planemo upload for repository https://github.com/brsynth/rp2paths commit 1e01b679611d980f87089184e7d8a538b96d68c7
author tduigou
date Tue, 30 May 2023 21:09:33 +0000
parents 2782bee7c5a6
children
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2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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1 Compound ID Structure
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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2 CMPD_0000000003 [H]Oc1c([H])c([H])c([H])c([H])c1O[H]
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3 CMPD_0000000005 [H]c1c([H])c([H])c(N([H])[H])c([H])c1[H]
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4 CMPD_0000000007 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1O[H]
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5 CMPD_0000000008 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1[H]
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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6 CMPD_0000000009 [H]Oc1c([H])c([H])c([H])c([H])c1[H]
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7 CMPD_0000000010 [H]OC(=O)c1c([H])c([H])c(O[H])c(O[H])c1[H]
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8 CMPD_0000000015 [H]OC(=O)c1c([H])c([H])c(N([H])O[H])c([H])c1[H]
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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]
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10 CMPD_0000000025 [H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1[H]
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11 CMPD_0000000028 [H]c1c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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12 MNXM1 [H+]
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13 MNXM01 [H+]
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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]
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15 MNXM11 [H]OP(=O)(O[H])OP(=O)(O[H])O[H]
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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]
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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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]
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18 MNXM164 [H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]
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19 MNXM188 [H]OC(=O)c1c([H])c([H])c([H])c([H])c1N([H])[H]
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20 MNXM2 [H]O[H]
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21 MNXM25 [H]OC(=O)C([H])([H])C([H])([H])C(=O)O[H]
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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]
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23 MNXM4 O=O
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24 MNXM421 [H]OC(=O)c1c([H])c([H])c(N([H])[H])c([H])c1[H]
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25 MNXM438 [H]OC(=O)C([H])=C([H])c1c([H])c([H])c([H])c([H])c1[H]
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26 MNXM455 [H]OC(=O)c1c([H])c([H])c([H])c(O[H])c1O[H]
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27 MNXM473 [H]C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
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28 MNXM497 [H]OC(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
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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]
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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30 MNXM611 [H]OC(=O)C1=C([H])C(=O)C([H])(O[H])C([H])(O[H])C1([H])[H]
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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31 MNXM76 [H]OC(=O)C([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]
2782bee7c5a6 "planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
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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]
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33 TARGET_0000000001 [H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]