Table 1. Different sequence-based molecular representations for the example 1,3-benzodioxole.
| Graph |
|
| IUPAC | 1,3-Benzodioxole |
| SMILES | c1ccc2c(c1)OCO2 |
| Canonical SMILES | c2ccc1OCOc1c2 |
| InChI | InChI = 1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2 |
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