PubChem OECD PFAS Larger PFAS Parts file for MetFrag

This is a MetFrag database file constructed from the "Molecule contains PFAS parts larger than CF2/CF3" subnode of the OECD PFAS Definition node in the PFAS and Fluorinated Organic Compounds in PubChem Tree on the Classification Browser in PubChem. This file was constructed by downloading the node contents, selecting the columns of interest, changing the headers to MetFrag-compatible headers. Entries containing Xe, Pr, Po, Ru and W were removed; charges were also removed from formulas to avoid issues with MetFragCL. The construction of the tree is documented here.本数据集为MetFrag数据库文件，其构建源自PubChem分类浏览器中PubChem全氟与氟化有机化合物树内的经济合作与发展组织（OECD）全氟和多氟烷基物质（PFAS, Per- and Polyfluoroalkyl Substances）定义节点下的"分子包含大于CF2/CF3的PFAS结构片段"子节点。 该文件通过下载节点内容、选取目标列、将表头调整为MetFrag兼容格式完成构建。移除了包含氙（Xe）、镨（Pr）、钋（Po）、钌（Ru）及钨（W）的条目；同时从化学式中移除电荷信息，以避免MetFragCL出现运行异常。 该PubChem树的构建流程已在此处予以说明。