Table 2. Datasetsa with Available Yield Information Available for Download from ORD37 and Two Proprietary Datasets.
| Dataset | Number of reactions |
|---|---|
| Synthesis of islatravir by biocatalytic cascade39 | 3 |
| Copper-Catalyzed Enantioselective Hydroamination of Alkenes40 | 3 |
| Development of an automated kinetic profiling system with online HPLC for reaction optimization41 | 7 |
| Coupling of a-carboxyl sp3-carbons with aryl halides42 | 24 |
| Building a Sulfonamide Library by Eco-Friendly Flow Synthesis43 | 39 |
| Microwave-assisted Biginelli Condensation Data set44 | 48 |
| Deoxyfluorination screen45 | 80 |
| Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods46 | 90 |
| Imidazopyridines data set47 | 384 |
| Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification48 | 450 |
| AstraZeneca Electronic Lab Notebook (AZ ELN 750)49 | 750 |
| Photodehalogenation HTE50 | 1152 |
| HTE Pd-catalyzed cross-coupling screen25 | 1536 |
| Nano CN PhotoChemistry Informers Library51 | 1728 |
| NiCOlit52 | 1752 |
| Predicting reaction performance in C-N cross-coupling using machine learning (Buchwald-Hartwig HTE)36 | 4312 |
| A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow (Suzuki HTE)26 | 5760 |
| Reaxys (nonpatents)(53) | ∼1.7M |
| USPTO curated from ORD20 | ∼1.7M |
| Pistachio(54) | 6.9M |
a
Proprietary datasets not included in ORD are highlighted in bold.