Skip to main content

Table 3 Consistency of MOLs and systematic identifiers (in % agreement) within databases

From: Consistency of systematic chemical identifiers within and between small-molecule databases

Database

MOL–InChI

MOL–SMILES

MOL–IUPAC

DrugBank

98.2

98.5

90.0

ChEBI

96.5

96.5

75.3

HMDB

89.3

37.2

55.7

PubChem

97.7

97.8

87.2

NPC

-

93.4

-