1. Substrates
Aryl (pseudo)halide
Boron reagent
2. Search parameters
3. Report
1. Substrates
This module is an early first pass (R² ≈ 0.65 on held-out data) -- treat results as more exploratory than the Suzuki module.
Aryl (pseudo)halide
Amine
2. Search parameters
3. Report
1. Product
Draw the coupling PRODUCT below (or paste its SMILES directly), then click Pick the new bond and choose the two atoms on either side of the bond that was formed from the numbered picture. That's the only thing telling this tool which bond to break; everything else (leaving group, and for Suzuki, which side was which) is reconstructed and shown across every plausible option rather than guessed at. Works for either coupling type -- Suzuki (C–C) or Buchwald–Hartwig (C–N) is detected automatically from the bond you pick. If the substrate had more than one leaving group that all reacted (e.g. a symmetric dihalide + two equivalents of the same partner), click Pick the new bond again after each mark to mark the next one too -- only a single shared substrate reacting with identical partners at every site is supported.