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The calculation library consists of permutations of N,N′-substituents: hydrogen, 4-methoxyphenyl, 4-nitrophenyl, 4-trifluoromethylphenyl, 4-fluorophenyl, t-butyl-acetyl and t-butoxycarbonyl, as well as 6,6′-permutations of nitrile and methoxy substituents. The derivatives highlighted in the grey boxes have been synthesised in this work
