Table 1 Number of compounds and non-systematic identifiers in different chemical databases
From: Ambiguity of non-systematic chemical identifiers within and between small-molecule databases
Database | Compounds | Identifiers | Identifiers/compound |
|---|---|---|---|
PubChem | 4,232,875 | 15,211,133 | 3.6 |
ChemSpider | 6,646,902 | 10,063,709 | 1.5 |
ChemSpider-V | 654,052 | 850,601 | 1.3 |
HMDB | 37,761 | 308,733 | 8.2 |
NPC | 14,814 | 131,290 | 8.9 |
TTD | 2977 | 105,407 | 35.4 |
ChEBI | 15,633 | 41,956 | 2.7 |
ChEMBL | 21,398 | 28,011 | 1.3 |
DrugBank | 3769 | 26,780 | 7.1 |