Compound

biocyc_ids - BioCyc identifiers (list)

canonical_smiles - A unique ordering for the atoms generated from a canonicalization algorithm

CHEBI_ids - ChEBI  identifiers (list)

chembl_ids - ChEMBL identifiers (list)

description - Compound definition (ChEBI)

drugbank_ids - DrugBank identifiers (list)

identifier - Main identifier (priority ChEBI then ChEMBL)

inchi - IUPAC International Chemical Identifier (InChI)

inchikey - A condensed, hashed version, of the full InChI (27 character long). Created using SHA-256 algorithm

inchikey_prefix - First 14 characters result from a SHA-256 hash of the connectivity information

kegg_compound_ids - KEGG Compounds identifiers (list)

kegg_drug_ids - KEGG Drug identifiers (list)

license - If DrugBank is only identifier (CC BY-NC 4.0). Nodes could be removed in future updates (only 125 nodes)

max_phase - Maximum clinical trial phase

name - Compound name

pdb_ligand_ids - PDB ligand identifiers (list)

pref_name - Preferred compound name

pubchem_compound_ids - PubChem identifiers (list)

smiles - Simplified Molecular-Input Line-Entry System describes the structure of compound using short sequence of characters

standardized_smiles - RDKit SMILES standardisation

synonyms - Alternative names for compound

url - DrugBank link

vestige - If compound is removed from ChEMBL, then vestige = True

xref - Alternative compound identifiers

xrefs - Alternative compound identifiers (to be unified with xref)

source - Source of node information

sources - Source(s) of node information (to be unified with source)