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High-throughput exploration of 50,688 Pd-, Ni- and Cu-catalysed C–N coupling reactions

50,688 C–N coupling reactions between 2 amines and 4 aryl halides were studied in a series of ultra-HTE screens using a 1536-well plate format. Catalyst (33 unique), ligand (164 unique), base (17 unique) and temperature were varied across Pd, Ni and Cu catalytic systems in diglyme, DMSO, and binary solvent mixtures. Assay yields were determined by UPLC-MS. Reactions were performed by the Cernak group at the University of Michigan, Ann Arbor, MI, and the publication is available at https://doi.org/10.1021/jacs.6c05959.

AIChemEco amide coupling conditions 47k dataset

47015 reactions

A high-throughput study of amide coupling conditions by AIChemEco from DOI: 10.1039/d5sc03364k. Dataset comprises a diverse set of 70 amines and 66 acids (632 product pairs) coupled under 95 different coupling conditions.

Training data from https://doi.org/10.1039/C8SC04228D (4/10)

40904 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (4/10)

Training data from https://doi.org/10.1039/C8SC04228D (1/10)

40904 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (1/10)

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

40904 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (2/10)

Training data from https://doi.org/10.1039/C8SC04228D (5/10)

40904 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (5/10)

Training data from https://doi.org/10.1039/C8SC04228D (3/10)

40904 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (3/10)

Training data from https://doi.org/10.1039/C8SC04228D (9/10)

40903 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (9/10)

Training data from https://doi.org/10.1039/C8SC04228D (10/10)

40903 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (10/10)

Training data from https://doi.org/10.1039/C8SC04228D (6/10)

40903 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (6/10)

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

40903 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (7/10)

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

40903 reactions

409035 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct (8/10)

Test data from https://doi.org/10.1039/C8SC04228D

40000 reactions

40000 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct

39k HTE dataset from Pfizer

39347 reactions

39,000 HTE reactions from Pfizer, as reported in DOI.1038\s41557-023-01393-w. Additional data preparation has been performed to record solvents and reagents as components with smiles strings.

Validation data from https://doi.org/10.1039/C8SC04228D

30000 reactions

30000 reaction SMILES downloaded from https://github.com/connorcoley/rexgen_direct

uspto-grants-2014_09

17639 reactions

CML filenames: I20140902.xml,I20140909.xml,I20140916.xml,I20140923.xml,I20140930.xml

uspto-grants-2014_07

17280 reactions

CML filenames: I20140701.xml,I20140708.xml,I20140715.xml,I20140722.xml,I20140729.xml

uspto-grants-2014_12

17188 reactions

CML filenames: I20141202.xml,I20141209.xml,I20141216.xml,I20141223.xml,I20141230.xml

uspto-grants-2013_04

15225 reactions

CML filenames: I20130402.xml,I20130409.xml,I20130416.xml,I20130423.xml,I20130430.xml

uspto-grants-2013_01

14677 reactions

CML filenames: I20130101.xml,I20130108.xml,I20130115.xml,I20130122.xml,I20130129.xml

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