Transformations in PubChem - Full Dataset

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: # 21 Mar. 2026 Unique Transformation Entries: 11260Unique Reactions by CID: 9371Unique Reactions by IK: 9358Unique Reactions by IKFB: 8790Unique NORMAN-SLE Compounds by CID: 8426Unique ChEMBL Compounds by CID: 1418Unique Compounds (all) by CID: 9483Unique Predecessors (all) by CID: 3813Unique Successors (all) by CID: 7501Range of XlogP Differences: -12.5,10Range of Mass Differences: -957.97490813,820.227106427