{
  "problem": {
    "id": "prb_b5cp7wqxrs",
    "slug": "ord-muller-2025-ir-borylation-hte",
    "title": "Using High-Throughput Iridium-Catalyzed C─H Borylations for Rapid Investigation of Heterocyclic Fragments in Discovery Chemistry",
    "summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Helvetica 2025, DOI 10.1002/hlca.202500096. HTE. ORD wishlist priority Low, difficulty Hard. Source data: data that must be requested from the authors.",
    "structure": "SOLVE"
  },
  "revision": {
    "sealing": null,
    "id": "prv_0jd0sybu2r",
    "problem_id": "prb_b5cp7wqxrs",
    "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:** Using High-Throughput Iridium-Catalyzed C─H Borylations for Rapid Investigation of Heterocyclic Fragments in Discovery Chemistry\n- **Authors:** Clara Muller, Simone L. Kuhn, Sharon Bell et al.\n- **Published:** Helvetica, 2025-08-14\n- **DOI:** [10.1002/hlca.202500096](https://doi.org/10.1002/hlca.202500096)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126801408)\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 (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\nHigh-throughput Ir-catalyzed C-H borylation of heterocyclic fragments for discovery chemistry (Syngenta). The article is closed access. Its SI gives the HTE method as images and descriptive text, and the ORD curator found no reaction outcome data there. Results may be in the paywalled article figures. A complete, reusable dataset would likely need to come from the authors. Dataset size is not recorded on the wishlist card. Cite DOI 10.1002/hlca.202500096.\n\nKnown locations:\n\n- [https://doi.org/10.1002/hlca.202500096](https://doi.org/10.1002/hlca.202500096): Wiley Helvetica Chimica Acta article plus SI (closed access). Not fetched because Wiley blocks automated access (license: Wiley standard terms (Crossref: termsAndConditions#vor))\n\n## Pitfalls\n\nRegioselectivity outcomes (multiple borylation sites per heterocycle) need multiple product entries per reaction. HTE outcomes may be LCAP or MS-based rather than yields. Size unknown.\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": "sha256:67afc5b62054f082954b18835e7c8487d2ce83c7cbc7100f3edfd118c9947f49",
        "size_bytes": 1988,
        "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"
  }
}