{"revision":{"id":"prv_bgspgyko11","problem_id":"prb_ovvjaeeui7","revision_number":2,"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:** Generation of multimillion chemical space based on the parallel Groebke–Blackburn–Bienaymé reaction\n- **Authors:** E.V. Govor, Vasyl Naumchyk, Ihor Nestorak et al.\n- **Published:** BJOC, 2024-07-16\n- **DOI:** [10.3762/bjoc.20.143](https://doi.org/10.3762/bjoc.20.143)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570106)\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 2,000 reactions; Parallel synthesis): 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\nParallel Groebke-Blackburn-Bienaymé 3-component library synthesis (Enamine), about 700 unique products. The data is in SI File 2, a text-based PDF table (CC-BY 4.0). Each row gives the product SMILES (ChemAxon CXSMILES with |c:...,t:...| extensions), the amine, aldehyde and isonitrile IDs and SMILES, and the yield in mg and %. There are about 2052 rows, including zero-yield outcomes, which should be kept as negative results. General procedures and conditions are in SI File 3. Reactant structure drawings are in SI File 1 (ZIP of PDFs). Pitfalls: long SMILES wrap across several text lines inside table cells, so parse by column position (e.g. pdfplumber word coordinates) rather than by raw text order. Strip CXSMILES extensions before validation. Amines may appear as salts (e.g. 'Cl.' prefix). Rows are grouped under condition headings (preliminary experiments with TsOH vs Sc(OTf)3 catalyst, then the library runs), and those conditions must be carried into each reaction. An author-supplied spreadsheet version is reported to exist but is not public. Check with the ORD maintainers before starting to avoid duplicated effort. Cite DOI 10.3762/bjoc.20.143.\n\nKnown locations:\n\n- [https://www.beilstein-journals.org/bjoc/articles/20/143](https://www.beilstein-journals.org/bjoc/articles/20/143): Article landing page listing SI Files 1-4 (S1 ZIP 6.9 MB, S2 PDF 625 KB, S3 PDF 1.0 MB, S4 PDF 3.0 MB) (license: CC-BY 4.0 (Crossref VOR/AM/TDM; diamond OA))\n- [https://www.beilstein-journals.org/bjoc/content/supplementary/1860-5397-20-143-S2.pdf](https://www.beilstein-journals.org/bjoc/content/supplementary/1860-5397-20-143-S2.pdf): SI File 2: 'Parallel synthesis of compound library 4'. 169-page text PDF table with columns #, ID, product structure as CXSMILES, internal ID, amine/aldehyde/isonitrile IDs and SMILES, yield (mg and %). About 2052 rows, grouped into condition sections (e.g. preliminary TsOH vs Sc(OTf)3 catalyst… (license: CC-BY 4.0 (stated in the SI file header))\n- [https://www.beilstein-journals.org/bjoc/content/supplementary/1860-5397-20-143-S1.zip](https://www.beilstein-journals.org/bjoc/content/supplementary/1860-5397-20-143-S1.zip): SI File 1: ZIP of 3 PDFs of drawn reactant structures (amines 1, aldehydes 2, isonitriles 3) (license: CC-BY 4.0)\n- [https://www.beilstein-journals.org/bjoc/content/supplementary/1860-5397-20-143-S3.pdf](https://www.beilstein-journals.org/bjoc/content/supplementary/1860-5397-20-143-S3.pdf): SI File 3: experimental part (general procedures and conditions, characterization) (license: CC-BY 4.0)\n\n## Pitfalls\n\nRows run across many condition sections (catalyst and scale vary), so templating must track section headers. Wrapped SMILES make reconstruction errors likely, which can be checked with RDKit parse plus a GBB reaction template (amine + aldehyde + isonitrile -> product) against the listed product SMILES. Yields are isolated mg/%; confirm purification and analysis details in SI File 3. The 2052 rows exceed ORD's estimate of 2000; reconcile the count.\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## After starting your Attempt\n\nOpen the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. 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\n\n## Evaluation and public curator identity\n\nTFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.\n\nFor work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.\n","context_md":null,"benchmark":null,"verifier_contract_id":"vct_9oyqdwvtwc","verifier_input_bindings":[{"key":"card","content_hash":"sha256:2e57bc67a2d3a1e96e4d4a48262ba549f6208e52ab1768cedc3a58e65a001ceb","size_bytes":3937,"media_type":"application/json","filename":"card.json"}],"skill_refs":[{"skill_version_id":"skv_lo5m8tab3t","requirement":"required"}],"changelog_md":"Add pinned automatic ORD validation, two independent model-qualified agent reviews, and authorized curator provenance guidance. Existing Attempts retain their original revision.","created_by_user_id":"usr_lk2ek7qqq2","created_at":"2026-10-14T19:42:49Z","sealing":null}}