Prominent molecular databases and repositories without QC data. All of them contain 3D structural information.
| Name | Size | Content |
|---|---|---|
| Molecular databases | ||
| HugeMDB86 | 1.7B | Conformers of molecules from PubChem |
| ZINC20 87,88 | 230M | Commercially available compounds |
| ChemSpider89,90 | 129M | Chemically diverse molecules |
| PubChem6,7 | 118M | Chemically diverse molecules |
| ChemDB91,92 | 5.0M | Small commercially available molecules |
| ChEMBL93,94 | 2.0M | Bioactive molecules |
| aDrugBank95,96 | 500k | Pharmaceuticals |
| COCONUT97,98 | 400k | Natural products |
| Molecular repositories | ||
| aCSD1,2 | 1.0M | Small and medium sized organic and inorganic crystallized molecules |
| COD3–5 | 514k | Crystal structures of organic, inorganic, organometallic compounds and minerals, excluding biopolymers |
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Not fully open access.