Table 11 Analysis of a molecule for with and without stereochemical information

01

SMILES (canonical/isomric)

C1=CC2=C(C=C1C=O)C(C(O2)Br)Br

C1=CC2=C(C=C1C=O)[C@@H]([C@H](O2)Br)Br

SELFIES

[C][=C][C][=C][Branch1_1][Branch1_3][C][=C][Ring1][Branch1_2][C][=O][C][Branch1_1][Branch2_1][C][Branch1_1][Ring2][O][Ring1][Branch2_2][Br][Br]

[C][=C][C][=C][Branch1_1][Branch1_3][C][=C][Ring1][Branch1_2][C][=O][C@@Hexpl][Branch1_1][Branch2_1][C@Hexpl][Branch1_1][Ring2][O][Ring1][Branch2_2][Br][Br]

Number of unique SELFIES tokens

12

14

Depicted structure

02

SMILES (canonical/isomeric)

CC1C(=C(N(N1)C)OC2CCC=CC2)C=NO

CC1C(=C(N(N1)C)OC2CCC=CC2)/C=N/O

SELFIES

[C][C][C][Branch2_2][Ring1][Ring2][=C][Branch1_1][Branch2_1][N][Branch1_1][Ring2][N][Ring1][Branch1_1][C][O][C][C][C][C][=C][C][Ring1][Branch1_2][C][=N][O]

[C][C][C][Branch2_2][Ring1][Ring2][=C][Branch1_1][Branch2_1][N][Branch1_1][Ring2][N][Ring1][Branch1_1][C][O][C][C][C][C][=C][C][Ring1][Branch1_2][/C][=N][/O]

Number of unique SELFIES tokens

11

13

Depicted Structure