Fig. 6. Top-scoring syntheses of unsymmetrical triarylamine31 proposed by Chematica under different yield scenarios. (a) Full graph searched during the retrosynthetic planning and (b) the solution graph. (c) Chematica's screenshots of the four top-scoring syntheses obtained with yields of all steps set to 100%. (d) Ordering of these top-scoring solutions changes when the yield is set to a more realistic 80%. (e) Chemical details of the pathways. The top scoring pathway A2 is identical to the one performed experimentally in ref. 31. For further details including reaction conditions proposed by Chematica, see the ESI, Section S4.† In (c and d), RxC specifies the fixed cost of performing each reaction on a 1 mmol scale ($1) while the color coding of the nodes in Chematica's pathway miniatures is as follows: yellow = target; green = intermediates whose syntheses have been already reported in the literature and are stored in the Network of Organic Chemistry, NOC;12,14 violet = intermediates not known in the NOC; red = starting materials commercially available from Sigma-Aldrich. Pairs of white numbers over the starting materials specify the costs and amounts of these starting materials necessary to make 1 mmol of the target.