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Table 4 Predicted reaction conditions for the aza-Diels-Alder reaction illustrated in Fig. 6A

From: Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions

Rank

Reagent(s)

Solvent(s)

Temperature (\(^{\circ }{} {\textbf {C}}\))

1(\(\checkmark \))

Magnesium bromide

Dichloromethane

19.3

2

Yttrium(III) trifluoromethanesulfonate

Acetonitrile

21.9

3

Magnesium bromide

Acetonitrile; dichloromethane

18.5

4

Yttrium(III) trifluoromethanesulfonate

Dichloromethane

20.3

5

Magnesium bromide

Dichloromethane

21.0

6

Magnesium bromide

Acetonitrile

19.2

7

Magnesium bromide; yttrium(III) trifluoromethanesulfonate

Acetonitrile

22.3

8

Yttrium(III) trifluoromethanesulfonate

Acetonitrile; dichloromethane

20.4

9

Magnesium bromide; yttrium(III) trifluoromethanesulfonate

Acetonitrile; dichloromethane

21.0