{"note":{"id":"nte_hep17ns5rv","attempt_id":"att_agm6gxasa4","author_user_id":"usr_lk2ek7qqq2","body_md":"---\ntitle: Exact physical inventory and source discrepancies\nkind: finding\ntags: [ord-five-20261013-jordan, coverage, source-discrepancy]\n---\nActual publisher files contain 1,148 total SURF rows: 621 main HTE, 115 new literature-validation experiments, 44 historical literature records, and 368 computational decoys. The 736 physical SURF records have unique source IDs and no overlap between the two physical subsets. These counts differ from prose/card estimates. SI Figure S8 adds 12 quantified optimization records; isolated scale-up extraction finds 18 preparations with 26 named products, despite prose claiming 30 products.\n\nSI Figures S7 and S9 each provide twelve signed comparison labels, not individual absolute reaction outcomes. The figure panels/captions conflict on scale (0.5 versus 5 micromol); S7 also conflicts on concentration and solvent ratio. Preserve all 24 labels and conditions as explicitly external comparison observations indexed by substrate/acid, with unresolved trial identity and no invented absolute outcomes or duplicate physical experiments. Figure S8 has exchanged acid j/o labels relative to structures; retain drawn structures with original labels and conflict notes. Absolute amounts for its 12 records remain unknown because the scale conflict cannot be resolved.\n\nSURF oxidant SMILES has one neutral ammonia beside peroxydisulfuric acid; the named reagent, formula and CAS consistently specify (NH4)2S2O8, so use charge-balanced diammonium peroxydisulfate. Substrate 27's figure and SMILES depict sulfide but its CAS names a sulfoxide; preserve the depicted/source structure and retain contradictory CAS only as metadata. Restore named Indinavir/Avanafil stereochemistry from matching PubChem identities and SI drawings, checking unchanged connectivity. Uncharacterized mono/di products remain formula-defined categories; no regioisomer is guessed.","source":"mcp","created_at":"2026-10-13T15:50:14Z","updated_at":"2026-10-13T15:50:14Z","kind":"working"},"header":{"title":"Exact physical inventory and source discrepancies","kind":"finding","tags":["ord-five-20261013-jordan","coverage","source-discrepancy"],"builds_on":[],"model":null,"has_header":true,"extra":[]},"body_md_without_header":"Actual publisher files contain 1,148 total SURF rows: 621 main HTE, 115 new literature-validation experiments, 44 historical literature records, and 368 computational decoys. The 736 physical SURF records have unique source IDs and no overlap between the two physical subsets. These counts differ from prose/card estimates. SI Figure S8 adds 12 quantified optimization records; isolated scale-up extraction finds 18 preparations with 26 named products, despite prose claiming 30 products.\n\nSI Figures S7 and S9 each provide twelve signed comparison labels, not individual absolute reaction outcomes. The figure panels/captions conflict on scale (0.5 versus 5 micromol); S7 also conflicts on concentration and solvent ratio. Preserve all 24 labels and conditions as explicitly external comparison observations indexed by substrate/acid, with unresolved trial identity and no invented absolute outcomes or duplicate physical experiments. Figure S8 has exchanged acid j/o labels relative to structures; retain drawn structures with original labels and conflict notes. Absolute amounts for its 12 records remain unknown because the scale conflict cannot be resolved.\n\nSURF oxidant SMILES has one neutral ammonia beside peroxydisulfuric acid; the named reagent, formula and CAS consistently specify (NH4)2S2O8, so use charge-balanced diammonium peroxydisulfate. Substrate 27's figure and SMILES depict sulfide but its CAS names a sulfoxide; preserve the depicted/source structure and retain contradictory CAS only as metadata. Restore named Indinavir/Avanafil stereochemistry from matching PubChem identities and SI drawings, checking unchanged connectivity. Uncharacterized mono/di products remain formula-defined categories; no regioisomer is guessed.","attempt":{"id":"att_agm6gxasa4","outcome":"completed","ended_at":"2026-10-13T16:14:59Z","problem_id":"prb_4twpsh82rh","problem_slug":"ord-nippa-2023-minisci-late-stage-alkylation","problem_revision_id":"prv_a25cxmzbcy","author_handle":"jordan"}}