Compare gold and proposed constitutions to find what your next proposer needs to recover.
Open the case explorer
ILJNJJNKEOAREX
-UHFFFAOYSA-N
IR / cm⁻¹ 3144.0, 3110.0, 3066.0, 2931.0, 2863.0, 1632.0, 1589.0, 1565.0, 1485.0
¹H / ppm 8.83 (s, 1H), 8.04 (s, 1H), 7.81 (d, J = 8.8 Hz, 2H), 7.72 (d, J = 8.8 Hz, 2H), 3.56 (s, 4H)
¹³C / ppm 157.5, 140.3, 138.4, 132.4, 127.5, 120.4, 119.0, 116.4, 49.1
Source: manuscript/tex/listing1_body.tex. Formula is given; constitution is the scored target.
Frozen roster n=500 at k≤3: 227 exact, 22 in-pool, 251 never proposed.
192 deposited cases with a parsed gold and top-1 (joinable slice; not the full roster of 500).
Try a different QID, arm or wall cell, or turn off “Shortlisted only”.
The 4-fluorophenyl/phenyl swap preserves the scaffold but leaves the gold graph outside the pool.
Generate the missing constitution before reranking.
The gold constitution has self-rank 3. A forward ¹³C check repairs this case: reported Chamfer 0.42 vs 1.30 ppm.
28.9, 51.0, 121.9, 126.0, 137.9, 147.9, 151.0, 163.6
Paper case v3-R25. Positions only; no predicted shifts reconstructed.The gold graph is available to a reranker.
Moving the nitro group changes the constitution; Chamfer 1.35 vs 1.36 ppm barely separates the graphs.
Pool presence does not guarantee reliable verification.
Tint marks atoms outside one maximum-common-substructure alignment, not a unique error attribution. Molecules rendered from deposited SMILES with RDKit. No additional peak lists inferred.
Gallery: cases.jsonl and PACK.md, SI molecule pack dated 2026-09-24. 192 deposited cases with a parsed gold and top-1 (joinable slice; not the full roster of 500). main + v3 + v2_ctrl; two main parse failures omitted. Outcomes, SMILES and Morgan-r2 (2048-bit) similarities are deposited values.
Rank: the source field self_rank is the zero-based index of the displayed top-1 candidate (0). true_self_rank is the gold candidate's zero-based index; displayed gold pool rank adds 1. Null means the gold is absent. No rank is inferred from similarity.
Printed data: Listing 1 comes from manuscript/tex/listing1_body.tex. The v3-R25 ¹³C list and Chamfer comparisons are paper-stated case values. No peak lists are provided for the other gallery records; this is a structure-pair atlas, not a new spectrum dataset.
Offline: open index.html after unzipping. No server or network is needed for the explorer, plots, filters or shortlist. JSON exports and all molecular SVGs are included. Shortlists stay only in this browser. External paper and deposit links require a connection.