This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymanski, E Bolton, J Zhang, T Cheng; Code (in R): E Schymanski, R Helmus, P Thiessen Transformations: E Schymanski, J Zhang, T Cheng and many contributors to various lists! PubChem infrastructure: PubChem team Acknowledgements: ECI team who contributed to related efforts, especially: J. Krier, A. Lai, M. Narayanan, T. Kondic, P. Chirsir, E. Palm, Bashir Mayahi. All contributors to the NORMAN-SLE transformations! March 2025 released as v0.2.0 since the dataset grew by >3000 entries! Nov 2025 updated to new SMILES fields. The stats are: # 22 Nov. 2025 Unique Transformation Entries: 11190Unique Reactions by CID: 9323Unique Reactions by IK: 9310Unique Reactions by IKFB: 8742Unique NORMAN-SLE Compounds by CID: 8377Unique ChEMBL Compounds by CID: 1419Unique Compounds (all) by CID: 9435Unique Predecessors (all) by CID: 3811Unique Successors (all) by CID: 7454Range of XlogP Differences: -12.5,10Range of Mass Differences: -957.97490813,820.227106427

These files are in active development; formats may change in future versions