Table 1. Comparison of the Diversity of Different Data Sets, Showing the Range of Values Observed in the Data Sets^a.

data set	N	log S	atoms	AromAtom	rings
ours	17,149	–17.5 to 1.7	1–273	0–64	0–33
Delaney50	1100	–11.6 to 1.6	4–119	0–28	0–8
Tang18	1310	–11.6 to 1.6	5–94	0–23	0–7
Cui38	9979	–18.2 to 1.7	1–216	0–60	0–16
Boobier51	100	–8.8 to 2.0	10–67	0–20	0–7
Huuskonen52	1011	–11.6 to 1.6	5–94	0–23	0–7
Sol. Challenge 153	114	–7.7 to −1.1	13–76	0–19	1–5
Sol. Challenge 2 SET139	100	–6.8 to −1.2	15–196	0–26	1–7
Sol. Challenge 2 SET239	32	–10.4 to −1.2	21–123	0–30	1–8
water set wide54	900	–12.8 to 1.6	4–80	0–26	0–6
water set narrow54	560	–4.0 to 1.0	4–61	0–17	0–6
Hou SET155,56	21	–8.1 to 0.4	18–57	0–18	0–4
Hou SET255,57	120	–10.4 to 1.0	6–57	0–18	0–5
Wang58	1640	–11.6 to 1.6	4–119	0–28	0–8

^aN, log S, atoms, AromAtom, and rings refer to the number of molecules, log solubility (mol/L), number of atoms, number of aromatic atoms, and number of rings, respectively.