Table 4.

Molecular strings representations case study: ibuprofen.

Type	Molecules representation
IUPAC Name	2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILES (Canonical or Isomeric)	CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O
DeepSMILES [55]	CCC)Ccccccc6))[C@@H]C)C==O)O
SELFIES [74]	[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1]
	[=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI	1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/
	h4-7,9–10H,8H2,1–3H3,(H,14,15)
InChIKey	HEFNNWSXXWATRW-UHFFFAOYSA-N