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. 2019 Jan 8;20:2. doi: 10.1186/s40360-018-0282-6

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© The Author(s). 2019

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 10 — Composition of selected toxic compounds. Three examples of fragments more commonly found in the TOXNET dataset than in FDA-approved molecules: (a) chlorophenyl, (b) n-butyl, and (c) acetic acid. Four sample molecules containing a particular moiety (highlighted by red boxes) are selected from ZINC and labeled by the ZINC-ID