Data for: Controlling the biologically-relevant reactivity in coumarin derivatives: from antioxidant to prooxidant to DNA toxicity, by Andrian et al.

The open data folder contains:
1. Gaussian outputs are available as ”Cx_output”. These files can be opened with Notepad to view the general log, or with Gaussian to explore the optimized structure.
2. Docking files are available. In the folders titled ”Cx_protein” the .dlg file can be found. This file can be opened in Autodock Tools to explore the binding sites, conformations and affinities. The receptor file used is available in the same folder.
3. PDBQT files- can be opened in ChimeraX.
4. Labels C6 and C7 are used for compounds 3a and 3b in the manuscript that this dataset accompanies.