Table 1.

List of molecular descriptors used for the QSAR PLS-DA Model

Symbol	Description	DRAGON block
B01[C-Br]	presence/absence of C–Br at topological distance 1	2D atom pairs
B03[C-Cl]	presence/absence of C–Cl at topological distance 3	2D atom pairs
B04[C-Br]	presence/absence of C–Br at topological distance 4	2D atom pairs
C%	percentage of C atoms	constitutional indices
F03[C-O]	frequency of C–O at topological distance 3	2D atom pairs
F04[C-N]	frequency of C–N at topological distance 4	2D atom pairs
HyWi_B(m)	hyper-Wiener-like index (log function) from Burden matrix weighted by mass	2D matrix-based
LOC	lopping centric index	topological indices
Me	mean atomic Sanderson electronegativity (scaled on Carbon atom)	constitutional indices
Mi	mean first ionization potential (scaled on carbon atom)	constitutional indices
N-073	Ar2NH/Ar3N/Ar2N–Al/R⋯N⋯R	atom centered fragments
nArNO2	number of nitro groups (aromatic)	functional group counts
nCIR	number of circuits	ring descriptors
nCRX3	number of CRX3	functional group counts
nN-N	number of N hydrazines	functional group counts
nO	number of oxygen atoms	constitutional indices
Psi_i_1d	intrinsic state pseudoconnectivity index–type 1d	topological indices
SdO	sum of dO E-states	atom-type E-state indices
SM6_L	spectral moment of order 6 from Laplace matrix	2D matrix-based
SpMax_A	leading eigenvalue from adjacency matrix (Lovasz–Pelikan index)	2D matrix-based
SpMax_L	leading eigenvalue from Laplace matrix	2D matrix-based
SpPosA_B(p)	normalized spectral positive sum from Burden matrix weighted by polarizability	2D matrix-based
TI2_L	second Mohar index from Laplace matrix	2D matrix-based