Target substance	Analogue 1	Analogue 2	Analogue 3	Analogue 4
Name	LM4	Terbuthylazine	MT1	MT13	MT14
CAS No	36576‐44‐0	5915‐41‐3	30125‐63‐4	–	–
SMILES	CCNc1nc(O)nc(NC(C)(C)C(O)=O)n1	CCNc1nc(Cl)nc(NC(C)(C)C)n1	CC(C)(C)Nc1nc(N)nc(Cl)n1	CCNc1nc(O)nc(NC(C)(C)C)n1	CC(C)(C)Nc1nc(N)nc(O)n1
Structural formula
Molecular formula	C9H15N5O3	C9H16ClN5	C7H12ClN5	C9H17N5O	C7H13N5O
Data for physico‐chemical parameters were available only for terbuthylazine, therefore excluded
Human health data	LD50 = 790 mg/kg bw	LD50 = 1,850 mg/kg bw	–	–	–
Structure similarity* to LM4	100%	67%	40%	81%	53%

^*Dice coefficient, atom centred fragments used as molecular features.