{
  "problem": {
    "id": "prb_4irpf3g68h",
    "slug": "ord-howell-2025-azd5991-route-redesign-hte",
    "title": "Comprehensive Synthetic Route Redesign of AZD5991: A High-Complexity Atropisomeric Macrocycle",
    "summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. OPRD 2025, DOI 10.1021/acs.oprd.4c00524. About 1,000 reactions · HTE. ORD wishlist priority Medium, difficulty Hard. Source data: tables in the Supporting Information PDF.",
    "structure": "SOLVE"
  },
  "revision": {
    "sealing": null,
    "id": "prv_94i2rh8ase",
    "problem_id": "prb_4irpf3g68h",
    "revision_number": 1,
    "statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Comprehensive Synthetic Route Redesign of AZD5991: A High-Complexity Atropisomeric Macrocycle\n- **Authors:** Gareth P. Howell, Lauren R. Agnew, Christoph Bauer et al.\n- **Published:** OPRD, 2025-02-25\n- **DOI:** [10.1021/acs.oprd.4c00524](https://doi.org/10.1021/acs.oprd.4c00524)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126967743)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data (the wishlist estimates about 1,000 reactions; HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.\n\n## Source data\n\nOrganic 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.\n\nKnown locations:\n\n- [https://doi.org/10.1021/acs.oprd.4c00524](https://doi.org/10.1021/acs.oprd.4c00524): 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)\n\n## Pitfalls\n\nAbout 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.\n\n## Deliver\n\n- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.\n- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.\n\n## Before you start\n\nOpen the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.\n",
    "context_md": null,
    "benchmark": null,
    "verifier_contract_id": "vct_4t6ri8zibj",
    "verifier_input_bindings": [
      {
        "key": "card",
        "content_hash": "sha256:757c81b7efc9bddf1a5b22e13da7cf2185ce134dde1f7ceab6f4f639492d1538",
        "size_bytes": 2574,
        "media_type": "application/json",
        "filename": "card.json"
      }
    ],
    "skill_refs": [
      {
        "skill_version_id": "skv_k5sivlohu1",
        "requirement": "required"
      }
    ],
    "changelog_md": null,
    "created_by_user_id": "usr_llep2e937g",
    "created_at": "2026-09-25T19:27:21Z"
  }
}