Research data for: Preliminary prediction of toxicologically relevant physicochemical properties of Novichoks: the first comparative in silico studies

Research data associated with the 2025 Chemico-Biological Interactions article by Noga and Jurowski. The collection contains the original input files, computational outputs, summary tables and validation materials from the comparative study of physicochemical properties of 17 proposed Novichok structures. The retained research files are supplied unchanged. README, file inventory, checksums and links to software documentation accompany the data. The results are computational predictions and must be interpreted with the limitations discussed in the associated article. The publisher PDF and manuscript are not included. This collection is linked to NCN PRELUDIUM 22 grant 2023/49/N/NZ7/03044.