Sketch a molecule using the built-in editor, or retrieve one by entering compound identifier. The following compound identifiers are natively understood since they have a prefix that uniquely identifies source system:
| Identifier | Example |
|---|---|
| SMILES | CC1=CC(=O)C=CC1=O |
| InChI | InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 |
| InChIKey | VTWDKFNVVLAELH-UHFFFAOYSA-N |
| CHEMBL | CHEMBL358225 |
| MCULE | MCULE-9650878933 |
| comptox | DTXSID8060290 |
| zinc | ZINC000000080829 |
All of the following sources can be referenced by prefixing source name followed by colon to the identifier, i.e. 'pubchem:11122':
chembl, pdb, drugbank, pubchem_dotf, gtopdb, ibm, kegg_ligand, zinc, nih_ncc, emolecules, atlas, chebi, fdasrs, surechembl, pubchem_tpharma, pubchem, recon, molport, bindingdb, nikkaji, comptox, lipidmaps, carotenoiddb, metabolights, brenda, pharmgkb, hmdb, nmrshiftdb2, lincs, chemicalbook, selleck, mcule, actor, drugcentral, rhea
See also