General information about the three databases.

Database	Number of molecules	Exact molecular mass	Number of atoms	Number of chiral centers	Number of rings	Number of bridgehead atoms	Number of heterocycles
CheML	2 899 276	373 ± 213	26.3 ± 15	0.23 ± 0.60	2.55 ± 1.02	0.023 ± 0.248	1.18 ± 0.93
eMolecules	26 394 586	331 ± 87.7	22.8 ± 6.46	0.0944 ± 0.489	2.63 ± 1.16	0.036 ± 0.319	1.35 ± 0.97
ZINC	30 000 000	321 ± 24.5	22.7 ± 2.0	1.399 ± 1.017	2.55 ± 0.90	0.076 ± 0.391	1.72 ± 0.95
CheML JT-VAE	1 399 265	323 ± 55	22.7 ± 3.9	0.0 ± 0.0	2.69 ± 0.93	0.024 ± 0.25	1.41 ± 0.89
CheML RNN	962 245	475 ± 336	33.8 ± 23.8	0.30 ± 0.66	2.37 ± 1.12	0.0176 ± 0.23	0.80 ± 0.84
CheML GrammarVAE	239 206	326 ± 59	22.7 ± 4.25	0.86 ± 0.90	2.63 ± 0.93	0.0238 ± 0.247	1.37 ± 0.92
CheML ChemVAE	99 273	333 ± 63	22.9 ± 4.6	0.81 ± 0.9	2.72 ± 1.01	0.0540 ± 0.37	1.48 ± 0.95
CheML MolCycleGAN	60 856	330 ± 61	23.0 ± 4.4	0.94 ± 1.00	2.75 ± 0.98	0.0400 ± 0.32	1.45 ± 0.96
CheML ORGAN	50 262	273 ± 58	18.6 ± 4.1	0.28 ± 0.57	2.20 ± 0.75	0.029 ± 0.26	0.77 ± 0.72
CheML ORGANIC	42 609	222 ± 60	15.8 ± 4.39	0.74 ± 0.82	1.39 ± 0.58	0.0022 ± 0.068	0.46 ± 0.55
CheML SSVAE	42 606	355 ± 70	24.9 ± 4.8	0.0 ± 0.0	2.89 ± 0.92	0.034 ± 0.26	1.18 ± 0.87
CheML CDN	2415	385 ± 413	26.8 ± 27.8	0.44 ± 0.74	2.70 ± 1.28	0.167 ± 0.7	1.35 ± 1.07
CheML CVAE	539	304 ± 19	22.3 ± 1.48	0.87 ± 1.26	2.19 ± 0.52	0.0074 ± 0.122	0.69 ± 0.69