Table 2. Summary of Molecular Properties Investigated in Comparison to Previous Work^a.

		this study	Wang et al.27	Wang et al.24	Wang et al.28	Schreckenbach et al.25	Ásgeirsson et al.23	Lee et al.26
atoms	mean	33.01	21.95	22.82	33.67	31.03	19.76	18.28
	min	12	7	8	17	11	6	12
	max	80	59	56	58	74	49	24
aromatic nitrogens	mean	0.45	0.06	0	0.13	0.03	0	1.39
	min	0	0	0	0	0	0	0
	max	3	3	0	4	1	0	4
molecular complexity	mean	0.73	0.47	0.47	0.53	0.59	0.27	0.76
	min	0.38	0.12	0.27	0.26	0.35	0	0.67
	max	1.18	0.8	0.77	0.84	0.85	0.69	0.82
molecular flexibility	mean	0.36	0.33	0.3	0.63	0.51	0.4	0.04
	min	0	0	0	0.22	0	0	0
	max	0.85	0.86	0.69	0.91	0.9	0.89	0.23
rotatable bonds	mean	3.26	2.65	1.7	4.41	4.22	1.43	0
	min	0	0	0	1	0	0	0
	max	21	10	8	14	16	5	0
stereo centers	mean	0.75	0.66	0.38	0.33	0.59	0.29	0
	min	0	0	0	0	0	0	0
	max	9	6	3	4	8	6	0
electronegative atoms	mean	4.74	1.78	1.32	2.4	5.94	1.76	5.49
	min	0	0	0	1	2	0	4
	max	14	8	5	6	12	8	8

^aRow-wise maxima are printed in bold. Molecular properties were computed using DataWarrior.²⁹ Any molecules failing computation were excluded from the comparison. Structure databases in SDF format have been generated from the respective publications and are deposited on Zenodo.³⁰ Additional chemical identifiers were collected using MSMetaEnhancer.³¹