{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126967743",
  "ord_data_issue": null,
  "title": "Comprehensive Synthetic Route Redesign of AZD5991: A High-Complexity Atropisomeric Macrocycle",
  "doi": "10.1021/acs.oprd.4c00524",
  "journal": "OPRD",
  "publication_date": "2025-02-25",
  "authors": [
    "Gareth P. Howell",
    "Lauren R. Agnew",
    "Christoph Bauer",
    "Fiona J. Bell",
    "Andrew D. Campbell",
    "Kuangchu Dai",
    "David Dave",
    "Sam R. Ellis",
    "Matthew J. Foulkes",
    "Malcolm A. Y. Gall",
    "Kilian Garrec",
    "Hao Ge"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 1000,
  "experiment_type": "HTE",
  "ord_priority": "Medium",
  "ord_difficulty": "Hard",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/acs.oprd.4c00524",
      "what": "Article and SI (per the board notes, ~1000 reactions across ~40 screen tables). The publisher site blocks automated access, so the SI was not inspected. DataCite shows only CCDC crystal structures, no reaction-data deposit.",
      "license": "Closed article (Crossref lists only publisher TDM/STM policy URLs); SI copyright publisher"
    }
  ],
  "notes": "Organic Process Research & Development 2025 (DOI 10.1021/acs.oprd.4c00524), closed access. This is process-development HTE for redesigning the route to AZD5991, an atropisomeric macrocycle. About 1,000 reactions are spread across roughly 40 separate small screens, each reported as a table in the SI PDF. Curating the whole paper is a large job, but individual screens can be curated on their own and added to the dataset step by step, which suits splitting into several tasks. Structures (substrates, catalysts, ligands, reagents) must be converted to SMILES by hand. The publisher site blocks automated access, so contributors need to download the SI themselves. No repository deposit of reaction data was found.",
  "verification_caveats": "About 40 screens cover different route steps, so there are many reaction templates in one dataset. Atropisomeric, macrocyclic intermediates need careful stereo SMILES. Process-chemistry outcomes may mix assay yield, area% and selectivity/ee metrics. Deciding when a partial, per-screen dataset is 'complete' needs an explicit scope."
}