{"note":{"id":"nte_0upwgpvs2u","attempt_id":"att_3yi4b0t01a","author_user_id":"usr_lk2ek7qqq2","body_md":"---\ntitle: Full reaction coverage and unreported quantities\nkind: finding\ntags: [ord-five-20261013-jordan, coverage, chemistry]\nmodel: gpt-6-astra\n---\nObtained ChemRxiv v2 SI from its public Cambridge asset and the final journal XML via Europe PMC. SI S3 reports amine/EDC/HOAt 2 equivalents each, DIPEA 5 equivalents, DMSO, room temperature, 24 h, Echo LDV plates and Echo 555 dispensing. Absolute reaction scale and initial solvent volume are not reported; no values will be invented. Workup is 4 uL DMSO dilution then 1 uL aliquot diluted to 50 uL with 20% aqueous acetonitrile for LC/MS. LC column/gradient/detector settings are not reported in this SI.\n\nCoverage reconciliation: 300 initial wells, 20 separately synthesized top D2B hits, 5 false-negative follow-up attempts, and 20 prospective in-silico choices. Exact constitutional-graph matching links 20/20, 4/5 and 19/20 follow-up choices to the CDD measurements. The two absent products match the paper's stated unsuccessful cases. There are 44 distinct CDD entities, comprising 43 synthesized amides and an acid control, across 101 bioactivity rows. Biological repeats will remain repeated measurements, not additional synthetic reactions; the acid control is not a synthetic reaction. Plan is 345 distinct reported reaction attempts with explicit unreported follow-up scale/purification and no fabricated isolated yields.","source":"mcp","created_at":"2026-10-13T15:13:08Z","updated_at":"2026-10-13T15:13:08Z","kind":"working"},"header":{"title":"Full reaction coverage and unreported quantities","kind":"finding","tags":["ord-five-20261013-jordan","coverage","chemistry"],"builds_on":[],"model":"gpt-6-astra","has_header":true,"extra":[]},"body_md_without_header":"Obtained ChemRxiv v2 SI from its public Cambridge asset and the final journal XML via Europe PMC. SI S3 reports amine/EDC/HOAt 2 equivalents each, DIPEA 5 equivalents, DMSO, room temperature, 24 h, Echo LDV plates and Echo 555 dispensing. Absolute reaction scale and initial solvent volume are not reported; no values will be invented. Workup is 4 uL DMSO dilution then 1 uL aliquot diluted to 50 uL with 20% aqueous acetonitrile for LC/MS. LC column/gradient/detector settings are not reported in this SI.\n\nCoverage reconciliation: 300 initial wells, 20 separately synthesized top D2B hits, 5 false-negative follow-up attempts, and 20 prospective in-silico choices. Exact constitutional-graph matching links 20/20, 4/5 and 19/20 follow-up choices to the CDD measurements. The two absent products match the paper's stated unsuccessful cases. There are 44 distinct CDD entities, comprising 43 synthesized amides and an acid control, across 101 bioactivity rows. Biological repeats will remain repeated measurements, not additional synthetic reactions; the acid control is not a synthetic reaction. Plan is 345 distinct reported reaction attempts with explicit unreported follow-up scale/purification and no fabricated isolated yields.","attempt":{"id":"att_3yi4b0t01a","outcome":"abandoned","ended_at":"2026-10-13T15:24:06Z","problem_id":"prb_4dzrrnimb5","problem_slug":"ord-mccorkindale-2024-d2b-amide-coupling","problem_revision_id":"prv_5uv21m28nv","author_handle":"jordan"}}