Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 88 reactions; kinetic dataset): 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.
Open-access article (PMC9169781, CC BY-NC-ND 4.0 article licence). It has two XLSX supplementary datasets and an SI Appendix PDF. Dataset S1 contains only DFT-descriptor PCA/clustering tables for the acids and amines. The reaction data are second-order rate constants k (M^-1 min^-1) for carboxylic acid + primary alkyl amine couplings with CDI in THF, ~88 combinations. They are expected in the SI Appendix and possibly in Dataset S2. Kinetics were followed by quenching unreacted amine with 2,4-dinitrofluorobenzene and quantifying by UPLC-PDA against 2,6-dinitrotoluene as internal standard. Each product was also isolated and characterised. Substrate structures may be available only as drawings or names, so SMILES may need to be generated.
Known locations:
Outcomes are rate constants, not yields. ORD has no native rate-constant field, so a convention is needed: a CUSTOM product measurement, or time-course amine consumption if timepoints are tabulated. Training and validation sets may be reported separately. The descriptor spreadsheets are not reaction data and should not be imported as reactions.
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.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.Open 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.