Table 3 Calculated chemical descriptor and the corresponding ontology term ID
From: PubChemRDF: towards the semantic annotation of PubChem compound and substance databases
Property name | Term ID | Software library |
|---|---|---|
Molecular weight | CHEMINF_000334 | PubChem |
Molecular formula | CHEMINF_000335 | |
Total formal charge | CHEMINF_000336 | |
Mono isotopic weight | CHEMINF_000337 | |
Exact mass | CHEMINF_000338 | |
Compound identifier | CHEMINF_000140 | |
Covalent unit count | CHEMINF_000369 | |
Defined atom stereocenter count | CHEMINF_000370 | |
Defined bond stereocenter count | CHEMINF_000371 | |
Isotope atom count | CHEMINF_000372 | |
Heavy atom count | CHEMINF_000373 | |
Undefined atom stereocenter count | CHEMINF_000374 | |
Undefined bond stereocenter count | CHEMINF_000375 | |
Canonical SMILES | CHEMINF_000376 | OEChem |
Isomeric SMILES | CHEMINF_000379 | |
Preferred IUPAC name | CHEMINF_000382 | LexiChem |
Hydrogen bond donor count | CHEMINF_000387 | Cactvs |
Hydrogen bond acceptor count | CHEMINF_000388 | |
Rotatable bond count | CHEMINF_000389 | |
Structure complexity | CHEMINF_000390 | |
Tautomer count | CHEMINF_000391 | |
TPSA | CHEMINF_000392 | |
XLogP3 | CHEMINF_000395 | XLogP3 |
IUPAC InChI | CHEMINF_000396 | InChI |
IUPAC InChIKey | CHEMINF_000399 |