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: 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.
Paper: Hendrick et al., ACS Med. Chem. Lett. 2022, doi:10.1021/acsmedchemlett.2c00124. The PMC copy is under ACS limited-time personal-use terms, not an open license. The SI PDF has text-extractable tables. Table S2 is the optimization of JQ1-NHS ester amide coupling (24-vial HTE, bases and additives). Tables S3-S4 compare coupling with and without scavenging resin. Tables S6-S9 give well-level CAD results (expected mass, product concentration, CAD yield, retention time, UV purity) for two O-Pom and two tDHU plates. Table S10 lists each N-Boc-diamine linker by plate and well with CAS and MFCD numbers where available, a molecular formula, a structure drawing, and yield and purity for run 1 and run 2. The library is about 91 linkers, each coupled to the two E3-ligand NHS esters, each run in duplicate. Linker SMILES can be resolved from CAS or MFCD where given; the rest must be drawn from the structure images and checked against the formula. The D2B sequence is a telescoped three-step process with no purification, and yields are CAD-derived against a noscapine calibration.
Known locations:
This is a multi-step telescoped sequence (coupling, deprotection, coupling) with crude intermediates, which ORD must represent either as linked reactions or as one reaction with an explicit multi-stage description. Yields are CAD-quantified crude values, not isolated, and are reported as decimals in S10 but as percentages in S6-S9. The duplicate runs must be kept as separate reactions or outcomes. Some linkers lack CAS/MFCD, so SMILES must come from structure images. Cellular assay data in the paper is outside ORD scope.
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.