Table 1 Top 20 features with a high correlation

nRNR2

Number of tertiary amines (aliphatic)

Wap

All-path Wiener index

F02[C-C]

Frequency of C - C at topological distance 2

F03[C-C]

Frequency of C - C at topological distance 3

nC

Number of carbon atoms

F04[C-C]

Frequency of C - C at topological distance 4

D/Dtr06

Distance/detour ring index of order 6

ATSC5v

Centred Broto–Moreau autocorrelation of lag 5 (weighted by van der Waals volume)

F01[C-C]

Frequency of C - C at topological distance 1

SpDiam_Dt

Spectral diameter from detour matrix

SpAD_Dt

Spectral absolute deviation from detour matrix

SpPos_Dt

Spectral positive sum from detour matrix

N-068

Atom-centered fragment: Al3-N

Wi_Dt

Wiener-like index from detour matrix (detour index)

SpMax_Dt

Leading eigenvalue from detour matrix

TI1_L

First Mohar index from Laplace matrix

H_Dz(p)

Harary-like index from Barysz matrix (weighted by atomic number)

IDET

Total information content on the distance equality

F10[C-C]

Frequency of C - C at topological distance 10

nR06

Number of six-membered rings