Table 1 Number of structures (MOLs) and systematic identifier counts for databases in this study
From: Consistency of systematic chemical identifiers within and between small-molecule databases
Database | MOL | InChI | SMILES | IUPAC |
|---|---|---|---|---|
DrugBank | 6506 | 6391 | 6504 | 6489 |
ChEBI | 21367 | 19076 | 19725 | 18798 |
HMDB | 8534 | 8534 | 8534 | 7727 |
PubChem | 5069294 | 5069293 | 5069294 | 4769031 |
NPC | 8024 | 0 | 8018 | 0 |