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comparison test-data/obgrep_on_8_mol.smi @ 0:98e12cc1f3a8 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:40:52 -0400
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-1:000000000000 0:98e12cc1f3a8
1 c1coc(c1)CNc1cc(c(cc1C(=O)O)S(=O)(=O)N)Cl
2 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4ccc(c1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
3 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4ccc(c1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC.C1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
4 CC(=O)Oc1ccccc1C(=O)[O-]
5 CC(=O)Oc1ccccc1C(=O)[O-]