Table 2.
List of information in the curated datasets.
| Column Header | Description | Data Type |
|---|---|---|
| compound name | Generic name of compound | string |
| IUPAC name | Name of compound following the IUPAC nomenclature naming scheme | string |
| SMILES | SMILES representation of compound, isomeric SMILES if available | string |
| CID | PubChem compound identifier | string |
| log BB | log BB value of compound | float |
| BBB+/BBB− | Categorical labels to indicate if compound is BBB permeable (BBB+) or not (BBB−) | string |
| InChI | The IUPAC International Chemical Identifier of compound | string |
| threshold | Threshold value used to determine BBB permeability label | float |
| reference | Data sources | string |
| group | Group classification | string |
| comment | Complementary information | string |
The BBB+/BBB− and threshold columns are only available for categorical dataset. The 1613 2D chemical descriptors are not listed in this table.