Table 11 Groups in NCs that were incorrect predicted frequently and the number of occurrences (≥2)

Aryl

4

Aryl

9

Aryl halide

3

Aromatic amine

6

Aromatic amine

3

Organic amide and thioamide

6

Nitrile

2

Alkyl (hetero)arenes

6

Carbamate

2

Ketone

5

Alkyl (hetero)arenes

2

Diketone

4

Amidine

2

Aryl halide

4

Alcohol

2

Ether moiety

4

Organic amide and thioamide

2

Alkane,branched with secondary carbon

4

Alkyl-, alkenyl- and alkynyl (hetero)arenes

2

Amine,tertiary

3

Phenol

2

Alkene moiety

3

Alkane,branched with tertiary carbon

2

Alkyl halide

3

Pyrazolone

2

Alcohol

3

Carboxylic acid ester

2

Phenol

2

Alkance,branched with quaternary carbon

2

Alkane,branched with tertiary carbon

2

Isopropyl

2

Carboxylic acid ester

2

Aliphatic amine,tertiary

2

Azo

2

Carboxylic acid

2