Dashboard
Representative-layer coverage and inherited annotations; the complete source inventory is accounted for below.
From the full source archive to representative records
23,088 source rows are quarantined with recorded reasons; 1,805 eligible rows share representatives through within-source coordination. Cross-source records remain separate.
The representative layer contains 39,974 parsed structure entities, 1,612 source-specific protein-site context keys, and 10,380 records with unresolved identity. These are different units, not a combined compound count.
Frozen dataset v3-2026-10-13 · Count definitions match manuscripts 10.18 and 10.19. Records are not necessarily independent experiments. Experimental/predicted labels and grades are inherited annotations.
Full downloads, cleaning rules and verificationReported values spanning 89 pKa units
Reported values across different solvents, entity classes and inherited experimental/predicted labels. These are heterogeneous records.
| # | Solvent | Entries | % |
|---|---|---|---|
| 1 | water | 134,864 | 90.4% |
| 2 | DMSO | 7,364 | 4.9% |
| 3 | DMF | 2,257 | 1.5% |
| 4 | acetonitrile | 2,255 | 1.5% |
| 5 | acetone | 696 | 0.5% |
| 6 | THF | 552 | 0.4% |
| 7 | methanol | 455 | 0.3% |
| 8 | pyridine | 344 | 0.2% |
| 9 | ethanol | 205 | 0.1% |
| 10 | propylene carbonate | 83 | 0.1% |
| 11 | nitromethane | 42 | 0.0% |
| 12 | N-methylpyrrolidone | 28 | 0.0% |
| 13 | ethylene glycol | 22 | 0.0% |
| 14 | 1,2-dichloroethane | 22 | 0.0% |
| # | Superclass | Annotated identities |
|---|---|---|
| 1 | Small peptides | 267 |
| 2 | Fatty Acids and Conjugates | 184 |
| 3 | Fatty acyls | 107 |
| 4 | Lysine alkaloids | 100 |
| 5 | Ornithine alkaloids | 58 |
| 6 | Saccharides | 50 |
| 7 | Fatty esters | 32 |
| 8 | Monoterpenoids | 24 |
| 9 | Peptide alkaloids | 19 |
| 10 | Aminosugars and aminoglycosides | 15 |
| 11 | Pseudoalkaloids | 14 |
| 12 | Oligopeptides | 14 |