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Fig. 8. Top-scoring syntheses of AMG641 proposed by Chematica under different yield and reaction-cost scenarios. Chematica's miniatures and the pathways shown below them were selected from the solution graph (created in 7 min of retrosynthetic planning; 5363 nodes in total) assuming the following values of parameters: (a) Y = 99%, RxC = $20; (b) Y = 80%, RxC = $20; (c) Y = 80%, RxC = $2; (d) Y = 80%, RxC = $0.2. Yellow numbers over reaction arrows are fixed reaction costs rescaled to the scale required to ultimately make 1 mmol of the target. 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. Colors of the nodes are explained in the caption to Fig. 6. For further details including reaction conditions suggested by Chematica, see the ESI, Section S6.†
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