In our high-throughput library-building effort, we used seven compound libraries that were available to us: the NIH NPAC ACONN collection of natural products provided by the US National Institute of Health (NIH) with 3,988 compounds (NIHNP), a peptidomimetic library provided by OTAVAchemicals (Ontario, Canada) comprising 1,298 compounds (OTAVAPEP), the discovery diversity set -10 library from Enamine (Kyiv, Ukraine) with 10,240 compounds (ENAMDISC), a library mixture of 4,378 compounds purchased from Enamine and Molport (Riga, Latvia) including the 4,000 carboxylic acid fragment library (ENAMMOL), and three other libraries purchased from MedChemExpress (MCE, New Jersey, USA) containing 10,315 bioactive compounds (MCEBIO), 5,000 compounds from the MCE 5K Scaffold Library (MCESCAF), and 2,610 FDA-approved drugs (MCEDRUG). Out of 37,829 compounds, 34,413 are unique structures based on their InChIKey strings, taking stereoisomers into account. Accordingly, 2,250 structures are included in multiple compound libraries (up to 3 times), with the highest overlap between the MCEBIO and the MCEDRUG libraries with 2,038 structures in common. Table lists more library metadata, for example, the catalog number, whether the respective compounds are registered as drugs (clinical phase 4) or in clinical trials (clinical phase 1-3), and whether they have entries in the LOTUS database, linking known compound-species relationships. Accordingly, the seven compound libraries cover a chemical space of diverse compound classes with minimal overlap. More details about the mass distribution and functional groups can be found in Extended Data Fig. and Supplementary Fig. . Most of the compounds are in the mass range of m/z 300-500 and have a LogP value between 0 and 5.