"Feature","Target","Description"
CATS2D_03_AA,ABCC1,"CATS2D Acceptor-Acceptor at lag 03"
CATS2D_04_AA,ABCC1,"CATS2D Acceptor-Acceptor at lag 04"
CATS3D_03_AA,ABCC1,"CATS3D Acceptor-Acceptor BIN 03 (3.000 - 4.000 Å)"
CATS3D_09_AL,ABCC1,"CATS3D Acceptor-Lipophilic BIN 09 (9.000 - 10.000 Å)"
Chi1_EA(dm),ABCC1,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
DLS_04,ABCC1,"modified drug-like score from Chen et al. (7 rules)"
Dp,ABCC1,"D total accessibility index / weighted by polarizability"
E1s,ABCC1,"1st component accessibility directional WHIM index / weighted by I-state"
Eig02_AEA(ed),ABCC1,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by edge degree"
F06[C-F],ABCC1,"Frequency of C - F at topological distance 6"
GATS1i,ABCC1,"Geary autocorrelation of lag 1 weighted by ionization potential"
GATS2e,ABCC1,"Geary autocorrelation of lag 2 weighted by Sanderson electronegativity"
GATS3m,ABCC1,"Geary autocorrelation of lag 3 weighted by mass"
GATS5i,ABCC1,"Geary autocorrelation of lag 5 weighted by ionization potential"
GATS5s,ABCC1,"Geary autocorrelation of lag 5 weighted by I-state"
GATS7i,ABCC1,"Geary autocorrelation of lag 7 weighted by ionization potential"
GATS7s,ABCC1,"Geary autocorrelation of lag 7 weighted by I-state"
HATS8s,ABCC1,"leverage-weighted autocorrelation of lag 8 / weighted by I-state"
MATS3s,ABCC1,"Moran autocorrelation of lag 3 weighted by I-state"
MATS7s,ABCC1,"Moran autocorrelation of lag 7 weighted by I-state"
Mor08s,ABCC1,"signal 08 / weighted by I-state"
Mor09s,ABCC1,"signal 09 / weighted by I-state"
Mor23i,ABCC1,"signal 23 / weighted by ionization potential"
Mor23s,ABCC1,"signal 23 / weighted by I-state"
Mor28s,ABCC1,"signal 28 / weighted by I-state"
R2i+,ABCC1,"R maximal autocorrelation of lag 2 / weighted by ionization potential"
R3m+,ABCC1,"R maximal autocorrelation of lag 3 / weighted by mass"
R4s+,ABCC1,"R maximal autocorrelation of lag 4 / weighted by I-state"
R6i,ABCC1,"R autocorrelation of lag 6 / weighted by ionization potential"
R6m,ABCC1,"R autocorrelation of lag 6 / weighted by mass"
R6s+,ABCC1,"R maximal autocorrelation of lag 6 / weighted by I-state"
R8s+,ABCC1,"R maximal autocorrelation of lag 8 / weighted by I-state"
RDF035m,ABCC1,"Radial Distribution Function - 035 / weighted by mass"
RDF040p,ABCC1,"Radial Distribution Function - 040 / weighted by polarizability"
RDF045m,ABCC1,"Radial Distribution Function - 045 / weighted by mass"
RDF055m,ABCC1,"Radial Distribution Function - 055 / weighted by mass"
SpDiam_AEA(dm),ABCC1,"spectral diameter from augmented edge adjacency mat. weighted by dipole moment"
SpDiam_X,ABCC1,"spectral diameter from chi matrix"
SpMAD_AEA(ri),ABCC1,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by resonance integral"
SpMax_B(s),ABCC1,"leading eigenvalue from Burden matrix weighted by I-State"
SpMax_L,ABCC1,"leading eigenvalue from Laplace matrix"
SpMax2_Bh(p),ABCC1,"largest eigenvalue n. 2 of Burden matrix weighted by polarizability"
SpMin3_Bh(s),ABCC1,"smallest eigenvalue n. 3 of Burden matrix weighted by I-state"
TDB03i,ABCC1,"3D Topological distance based descriptors - lag 3 weighted by ionization potential"
TDB07i,ABCC1,"3D Topological distance based descriptors - lag 7 weighted by ionization potential"
TDB10e,ABCC1,"3D Topological distance based descriptors - lag 10 weighted by Sanderson electronegativity"
VE1sign_Dz(p),ABCC1,"coefficient sum of the last eigenvector from Barysz matrix weighted by polarizability"
VE1sign_X,ABCC1,"coefficient sum of the last eigenvector from chi matrix"
VE3sign_D/Dt,ABCC1,"logarithmic coefficient sum of the last eigenvector from distance/detour matrix"
VE3sign_X,ABCC1,"logarithmic coefficient sum of the last eigenvector from chi matrix"
AROM,BRD2,"aromaticity index"
B03[N-O],BRD2,"Presence/absence of N - O at topological distance 3"
BAC,BRD2,"Balaban centric index"
CATS2D_07_LL,BRD2,"CATS2D Lipophilic-Lipophilic at lag 07"
CATS2D_08_AA,BRD2,"CATS2D Acceptor-Acceptor at lag 08"
CATS3D_03_AL,BRD2,"CATS3D Acceptor-Lipophilic BIN 03 (3.000 - 4.000 Å)"
CATS3D_05_LL,BRD2,"CATS3D Lipophilic-Lipophilic BIN 05 (5.000 - 6.000 Å)"
CATS3D_09_AA,BRD2,"CATS3D Acceptor-Acceptor BIN 09 (9.000 - 10.000 Å)"
CATS3D_10_LL,BRD2,"CATS3D Lipophilic-Lipophilic BIN 10 (10.000 - 11.000 Å)"
CIC2,BRD2,"Complementary Information Content index (neighborhood symmetry of 2-order)"
Eig02_EA(ri),BRD2,"eigenvalue n. 2 from edge adjacency mat. weighted by resonance integral"
Eig03_AEA(dm),BRD2,"eigenvalue n. 3 from augmented edge adjacency mat. weighted by dipole moment"
Eta_C_A,BRD2,"eta average composite index"
F03[N-O],BRD2,"Frequency of N - O at topological distance 3"
F06[N-N],BRD2,"Frequency of N - N at topological distance 6"
G2u,BRD2,"2nd component symmetry directional WHIM index / unweighted"
GATS2m,BRD2,"Geary autocorrelation of lag 2 weighted by mass"
GATS3m,BRD2,"Geary autocorrelation of lag 3 weighted by mass"
H-052,BRD2,"H attached to C0sp3 with 1X attached to next C"
H3i,BRD2,"H autocorrelation of lag 3 / weighted by ionization potential"
H8m,BRD2,"H autocorrelation of lag 8 / weighted by mass"
JGI7,BRD2,"mean topological charge index of order 7"
MATS2i,BRD2,"Moran autocorrelation of lag 2 weighted by ionization potential"
Mor07i,BRD2,"signal 07 / weighted by ionization potential"
Mor08m,BRD2,"signal 08 / weighted by mass"
Mor08p,BRD2,"signal 08 / weighted by polarizability"
Mor08s,BRD2,"signal 08 / weighted by I-state"
Mor10i,BRD2,"signal 10 / weighted by ionization potential"
Mor10s,BRD2,"signal 10 / weighted by I-state"
Mor23i,BRD2,"signal 23 / weighted by ionization potential"
P1i,BRD2,"1st component shape directional WHIM index / weighted by ionization potential"
PW3,BRD2,"path/walk 3 - Randic shape index"
PW4,BRD2,"path/walk 4 - Randic shape index"
R6p,BRD2,"R autocorrelation of lag 6 / weighted by polarizability"
R6s+,BRD2,"R maximal autocorrelation of lag 6 / weighted by I-state"
R8s+,BRD2,"R maximal autocorrelation of lag 8 / weighted by I-state"
RDF020m,BRD2,"Radial Distribution Function - 020 / weighted by mass"
RDF030i,BRD2,"Radial Distribution Function - 030 / weighted by ionization potential"
RDF035s,BRD2,"Radial Distribution Function - 035 / weighted by I-state"
RDF055u,BRD2,"Radial Distribution Function - 055 / unweighted"
SaasN,BRD2,"Sum of aasN E-states"
SpDiam_X,BRD2,"spectral diameter from chi matrix"
SpMAD_EA(ri),BRD2,"spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral"
SpMax4_Bh(p),BRD2,"largest eigenvalue n. 4 of Burden matrix weighted by polarizability"
SpMin1_Bh(s),BRD2,"smallest eigenvalue n. 1 of Burden matrix weighted by I-state"
SpMin1_Bh(v),BRD2,"smallest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume"
SpMin4_Bh(m),BRD2,"smallest eigenvalue n. 4 of Burden matrix weighted by mass"
SpMin5_Bh(v),BRD2,"smallest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume"
VE1_RG,BRD2,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2_RG,BRD2,"average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
CATS2D_06_AL,BRD4,"CATS2D Acceptor-Lipophilic at lag 06"
CATS2D_07_AL,BRD4,"CATS2D Acceptor-Lipophilic at lag 07"
CATS2D_08_AL,BRD4,"CATS2D Acceptor-Lipophilic at lag 08"
CATS3D_03_AA,BRD4,"CATS3D Acceptor-Acceptor BIN 03 (3.000 - 4.000 Å)"
CATS3D_05_AL,BRD4,"CATS3D Acceptor-Lipophilic BIN 05 (5.000 - 6.000 Å)"
CMBL,BRD4,"conjugated maximum bond length"
Eig03_AEA(dm),BRD4,"eigenvalue n. 3 from augmented edge adjacency mat. weighted by dipole moment"
Eig03_EA(bo),BRD4,"eigenvalue n. 3 from edge adjacency mat. weighted by bond order"
F03[N-N],BRD4,"Frequency of N - N at topological distance 3"
GATS4i,BRD4,"Geary autocorrelation of lag 4 weighted by ionization potential"
GATS4v,BRD4,"Geary autocorrelation of lag 4 weighted by van der Waals volume"
GGI4,BRD4,"topological charge index of order 4"
H3i,BRD4,"H autocorrelation of lag 3 / weighted by ionization potential"
HATS8p,BRD4,"leverage-weighted autocorrelation of lag 8 / weighted by polarizability"
HOMA,BRD4,"Harmonic Oscillator Model of Aromaticity index"
JGI7,BRD4,"mean topological charge index of order 7"
MATS2i,BRD4,"Moran autocorrelation of lag 2 weighted by ionization potential"
Mor04s,BRD4,"signal 04 / weighted by I-state"
N-071,BRD4,"Ar-NAl2"
nTriazoles,BRD4,"number of Triazoles"
P_VSA_LogP_2,BRD4,"P_VSA-like on LogP, bin 2"
P_VSA_LogP_6,BRD4,"P_VSA-like on LogP, bin 6"
P_VSA_ppp_L,BRD4,"P_VSA-like on potential pharmacophore points, L - lipophilic"
R3s+,BRD4,"R maximal autocorrelation of lag 3 / weighted by I-state"
R5i+,BRD4,"R maximal autocorrelation of lag 5 / weighted by ionization potential"
R7s,BRD4,"R autocorrelation of lag 7 / weighted by I-state"
RDF035m,BRD4,"Radial Distribution Function - 035 / weighted by mass"
RDF040m,BRD4,"Radial Distribution Function - 040 / weighted by mass"
RDF055s,BRD4,"Radial Distribution Function - 055 / weighted by I-state"
RDF060m,BRD4,"Radial Distribution Function - 060 / weighted by mass"
SdssC,BRD4,"Sum of dssC E-states"
SHED_LL,BRD4,"SHED Lipophilic-Lipophilic"
SpDiam_X,BRD4,"spectral diameter from chi matrix"
SpMax_L,BRD4,"leading eigenvalue from Laplace matrix"
SpMax1_Bh(m),BRD4,"largest eigenvalue n. 1 of Burden matrix weighted by mass"
SpMax2_Bh(p),BRD4,"largest eigenvalue n. 2 of Burden matrix weighted by polarizability"
SpMax5_Bh(p),BRD4,"largest eigenvalue n. 5 of Burden matrix weighted by polarizability"
SpMin1_Bh(e),BRD4,"smallest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity"
SpMin3_Bh(s),BRD4,"smallest eigenvalue n. 3 of Burden matrix weighted by I-state"
SpMin5_Bh(i),BRD4,"smallest eigenvalue n. 5 of Burden matrix weighted by ionization potential"
SpMin5_Bh(m),BRD4,"smallest eigenvalue n. 5 of Burden matrix weighted by mass"
SpPosA_G/D,BRD4,"normalized spectral positive sum from distance/distance matrix"
SRW09,BRD4,"self-returning walk count of order 9"
TI2_L,BRD4,"second Mohar index from Laplace matrix"
VE1_B(p),BRD4,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability"
VE1_B(s),BRD4,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State"
VE1sign_A,BRD4,"coefficient sum of the last eigenvector from adjacency matrix"
VE2_X,BRD4,"average coefficient of the last eigenvector (absolute values) from chi matrix"
VE2sign_D/Dt,BRD4,"average coefficient of the last eigenvector from distance/detour matrix"
VE3sign_Dt,BRD4,"logarithmic coefficient sum of the last eigenvector from detour matrix"
ALOGP2,CSNK2A2,"squared Ghose-Crippen octanol-water partition coeff. (logP^2)"
AROM,CSNK2A2,"aromaticity index"
BIC2,CSNK2A2,"Bond Information Content index (neighborhood symmetry of 2-order)"
CATS2D_02_AL,CSNK2A2,"CATS2D Acceptor-Lipophilic at lag 02"
CATS2D_08_AA,CSNK2A2,"CATS2D Acceptor-Acceptor at lag 08"
CATS3D_03_DA,CSNK2A2,"CATS3D Donor-Acceptor BIN 03 (3.000 - 4.000 Å)"
De,CSNK2A2,"D total accessibility index / weighted by Sanderson electronegativity"
DISPe,CSNK2A2,"displacement value / weighted by Sanderson electronegativity"
DLS_cons,CSNK2A2,"DRAGON consensus drug-like score"
E3i,CSNK2A2,"3rd component accessibility directional WHIM index / weighted by ionization potential"
Eig02_EA(bo),CSNK2A2,"eigenvalue n. 2 from edge adjacency mat. weighted by bond order"
Eig05_EA(bo),CSNK2A2,"eigenvalue n. 5 from edge adjacency mat. weighted by bond order"
Eta_betaP,CSNK2A2,"eta pi and lone pair VEM count"
GATS3m,CSNK2A2,"Geary autocorrelation of lag 3 weighted by mass"
GATS3v,CSNK2A2,"Geary autocorrelation of lag 3 weighted by van der Waals volume"
GATS4m,CSNK2A2,"Geary autocorrelation of lag 4 weighted by mass"
GATS5e,CSNK2A2,"Geary autocorrelation of lag 5 weighted by Sanderson electronegativity"
J_G,CSNK2A2,"Balaban-like index from geometrical matrix"
JGI3,CSNK2A2,"mean topological charge index of order 3"
MATS4s,CSNK2A2,"Moran autocorrelation of lag 4 weighted by I-state"
MATS6e,CSNK2A2,"Moran autocorrelation of lag 6 weighted by Sanderson electronegativity"
MATS8m,CSNK2A2,"Moran autocorrelation of lag 8 weighted by mass"
Mor10s,CSNK2A2,"signal 10 / weighted by I-state"
Mor16s,CSNK2A2,"signal 16 / weighted by I-state"
Mor20u,CSNK2A2,"signal 20 / unweighted"
Mor22s,CSNK2A2,"signal 22 / weighted by I-state"
Mor23s,CSNK2A2,"signal 23 / weighted by I-state"
Mor32s,CSNK2A2,"signal 32 / weighted by I-state"
P_VSA_ppp_A,CSNK2A2,"P_VSA-like on potential pharmacophore points, A - hydrogen-bond acceptor"
P_VSA_ppp_cyc,CSNK2A2,"P_VSA-like on potential pharmacophore points, cyc - atoms belonging to cycles"
PW3,CSNK2A2,"path/walk 3 - Randic shape index"
R1s+,CSNK2A2,"R maximal autocorrelation of lag 1 / weighted by I-state"
R8p+,CSNK2A2,"R maximal autocorrelation of lag 8 / weighted by polarizability"
RDF020m,CSNK2A2,"Radial Distribution Function - 020 / weighted by mass"
rGes,CSNK2A2,"Relative number of symmetry classes (based on electrotopological state)"
SaasC,CSNK2A2,"Sum of aasC E-states"
SpMAD_AEA(bo),CSNK2A2,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by bond order"
SpMax2_Bh(m),CSNK2A2,"largest eigenvalue n. 2 of Burden matrix weighted by mass"
SpMax2_Bh(p),CSNK2A2,"largest eigenvalue n. 2 of Burden matrix weighted by polarizability"
SpMax3_Bh(m),CSNK2A2,"largest eigenvalue n. 3 of Burden matrix weighted by mass"
SpMax4_Bh(s),CSNK2A2,"largest eigenvalue n. 4 of Burden matrix weighted by I-state"
SpMaxA_EA(dm),CSNK2A2,"normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment"
SpMin2_Bh(e),CSNK2A2,"smallest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity"
TDB01e,CSNK2A2,"3D Topological distance based descriptors - lag 1 weighted by Sanderson electronegativity"
VE2sign_G,CSNK2A2,"average coefficient of the last eigenvector from geometrical matrix"
VE3sign_D,CSNK2A2,"logarithmic coefficient sum of the last eigenvector from topological distance matrix"
VE3sign_D/Dt,CSNK2A2,"logarithmic coefficient sum of the last eigenvector from distance/detour matrix"
VE3sign_Dz(p),CSNK2A2,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by polarizability"
VE3sign_Dz(Z),CSNK2A2,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number"
VE3sign_G,CSNK2A2,"logarithmic coefficient sum of the last eigenvector from geometrical matrix"
CATS2D_04_AA,CSNK2B,"CATS2D Acceptor-Acceptor at lag 04"
CATS3D_06_NL,CSNK2B,"CATS3D Negative-Lipophilic BIN 06 (6.000 - 7.000 Å)"
DISPm,CSNK2B,"displacement value / weighted by mass"
E1s,CSNK2B,"1st component accessibility directional WHIM index / weighted by I-state"
Eig03_AEA(ed),CSNK2B,"eigenvalue n. 3 from augmented edge adjacency mat. weighted by edge degree"
F04[O-O],CSNK2B,"Frequency of O - O at topological distance 4"
F05[C-O],CSNK2B,"Frequency of C - O at topological distance 5"
F07[N-O],CSNK2B,"Frequency of N - O at topological distance 7"
F09[N-O],CSNK2B,"Frequency of N - O at topological distance 9"
GATS8p,CSNK2B,"Geary autocorrelation of lag 8 weighted by polarizability"
GATS8s,CSNK2B,"Geary autocorrelation of lag 8 weighted by I-state"
HATS5i,CSNK2B,"leverage-weighted autocorrelation of lag 5 / weighted by ionization potential"
JGI10,CSNK2B,"mean topological charge index of order 10"
JGI3,CSNK2B,"mean topological charge index of order 3"
JGI5,CSNK2B,"mean topological charge index of order 5"
MATS2s,CSNK2B,"Moran autocorrelation of lag 2 weighted by I-state"
MATS4e,CSNK2B,"Moran autocorrelation of lag 4 weighted by Sanderson electronegativity"
MATS7i,CSNK2B,"Moran autocorrelation of lag 7 weighted by ionization potential"
MATS8p,CSNK2B,"Moran autocorrelation of lag 8 weighted by polarizability"
MATS8v,CSNK2B,"Moran autocorrelation of lag 8 weighted by van der Waals volume"
MAXDP,CSNK2B,"maximal electrotopological positive variation"
Mor14s,CSNK2B,"signal 14 / weighted by I-state"
Mor18s,CSNK2B,"signal 18 / weighted by I-state"
Mor23s,CSNK2B,"signal 23 / weighted by I-state"
Mor27i,CSNK2B,"signal 27 / weighted by ionization potential"
Mor29e,CSNK2B,"signal 29 / weighted by Sanderson electronegativity"
N-073,CSNK2B,"Ar2NH, Ar3N, Ar2N-Al, R•••N•••R (pyrrole-type structure)"
nR09,CSNK2B,"number of 9-membered rings"
P_VSA_LogP_4,CSNK2B,"P_VSA-like on LogP, bin 4"
PDI,CSNK2B,"packing density index"
R3e+,CSNK2B,"R maximal autocorrelation of lag 3 / weighted by Sanderson electronegativity"
R4s+,CSNK2B,"R maximal autocorrelation of lag 4 / weighted by I-state"
R8s+,CSNK2B,"R maximal autocorrelation of lag 8 / weighted by I-state"
RARS,CSNK2B,"R matrix average row sum"
RDF020m,CSNK2B,"Radial Distribution Function - 020 / weighted by mass"
RDF035p,CSNK2B,"Radial Distribution Function - 035 / weighted by polarizability"
RDF100m,CSNK2B,"Radial Distribution Function - 100 / weighted by mass"
RDF110m,CSNK2B,"Radial Distribution Function - 110 / weighted by mass"
RDF120s,CSNK2B,"Radial Distribution Function - 120 / weighted by I-state"
SdssC,CSNK2B,"Sum of dssC E-states"
SHED_DN,CSNK2B,"SHED Donor-Negative"
SM07_EA(bo),CSNK2B,"spectral moment of order 7 from edge adjacency mat. weighted by bond order"
SpDiam_L,CSNK2B,"spectral diameter from Laplace matrix"
SpMAD_AEA(dm),CSNK2B,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by dipole moment"
SpMax_B(e),CSNK2B,"leading eigenvalue from Burden matrix weighted by Sanderson electronegativity"
SpMax1_Bh(s),CSNK2B,"largest eigenvalue n. 1 of Burden matrix weighted by I-state"
SpMax2_Bh(s),CSNK2B,"largest eigenvalue n. 2 of Burden matrix weighted by I-state"
SpMax3_Bh(m),CSNK2B,"largest eigenvalue n. 3 of Burden matrix weighted by mass"
SpMin1_Bh(m),CSNK2B,"smallest eigenvalue n. 1 of Burden matrix weighted by mass"
VR2_G,CSNK2B,"normalized Randic-like eigenvector-based index from geometrical matrix"
ALOGP,DCTPP1,"Ghose-Crippen octanol-water partition coeff. (logP)"
C%,DCTPP1,"percentage of C atoms"
CATS2D_05_AL,DCTPP1,"CATS2D Acceptor-Lipophilic at lag 05"
DISPm,DCTPP1,"displacement value / weighted by mass"
EE_B(m),DCTPP1,"Estrada-like index (log function) from Burden matrix weighted by mass"
Eig03_EA(bo),DCTPP1,"eigenvalue n. 3 from edge adjacency mat. weighted by bond order"
Eta_L_A,DCTPP1,"eta average local composite index"
G1e,DCTPP1,"1st component symmetry directional WHIM index / weighted by Sanderson electronegativity"
GATS2m,DCTPP1,"Geary autocorrelation of lag 2 weighted by mass"
GATS7m,DCTPP1,"Geary autocorrelation of lag 7 weighted by mass"
H7i,DCTPP1,"H autocorrelation of lag 7 / weighted by ionization potential"
HATS0m,DCTPP1,"leverage-weighted autocorrelation of lag 0 / weighted by mass"
HATS4i,DCTPP1,"leverage-weighted autocorrelation of lag 4 / weighted by ionization potential"
HATS7u,DCTPP1,"leverage-weighted autocorrelation of lag 7 / unweighted"
HOMT,DCTPP1,"HOMA total"
J_D/Dt,DCTPP1,"Balaban-like index from distance/detour matrix"
JGI10,DCTPP1,"mean topological charge index of order 10"
L2s,DCTPP1,"2nd component size directional WHIM index / weighted by I-state"
MATS1m,DCTPP1,"Moran autocorrelation of lag 1 weighted by mass"
MATS6i,DCTPP1,"Moran autocorrelation of lag 6 weighted by ionization potential"
Mi,DCTPP1,"mean first ionization potential (scaled on Carbon atom)"
MLOGP2,DCTPP1,"squared Moriguchi octanol-water partition coeff. (logP^2)"
Mor06m,DCTPP1,"signal 06 / weighted by mass"
Mor08p,DCTPP1,"signal 08 / weighted by polarizability"
Mor21m,DCTPP1,"signal 21 / weighted by mass"
Mor27s,DCTPP1,"signal 27 / weighted by I-state"
Mor31s,DCTPP1,"signal 31 / weighted by I-state"
P_VSA_i_4,DCTPP1,"P_VSA-like on ionization potential, bin 4"
P_VSA_LogP_2,DCTPP1,"P_VSA-like on LogP, bin 2"
P_VSA_MR_2,DCTPP1,"P_VSA-like on Molar Refractivity, bin 2"
P_VSA_p_3,DCTPP1,"P_VSA-like on polarizability, bin 3"
QXXm,DCTPP1,"quadrupole x-component value / weighted by mass"
R1s+,DCTPP1,"R maximal autocorrelation of lag 1 / weighted by I-state"
R3i,DCTPP1,"R autocorrelation of lag 3 / weighted by ionization potential"
R3i+,DCTPP1,"R maximal autocorrelation of lag 3 / weighted by ionization potential"
R4e+,DCTPP1,"R maximal autocorrelation of lag 4 / weighted by Sanderson electronegativity"
R4m+,DCTPP1,"R maximal autocorrelation of lag 4 / weighted by mass"
RDF100s,DCTPP1,"Radial Distribution Function - 100 / weighted by I-state"
RDF125s,DCTPP1,"Radial Distribution Function - 125 / weighted by I-state"
SpMAD_G/D,DCTPP1,"spectral mean absolute deviation from distance/distance matrix"
SpMax3_Bh(m),DCTPP1,"largest eigenvalue n. 3 of Burden matrix weighted by mass"
SpMax5_Bh(m),DCTPP1,"largest eigenvalue n. 5 of Burden matrix weighted by mass"
SpMaxA_EA(dm),DCTPP1,"normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment"
SpMin1_Bh(i),DCTPP1,"smallest eigenvalue n. 1 of Burden matrix weighted by ionization potential"
T(Cl..Cl),DCTPP1,"sum of topological distances between Cl..Cl"
TDB09m,DCTPP1,"3D Topological distance based descriptors - lag 9 weighted by mass"
TDB09r,DCTPP1,"3D Topological distance based descriptors - lag 9 weighted by covalent radius"
VE1_RG,DCTPP1,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2_RG,DCTPP1,"average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2sign_RG,DCTPP1,"average coefficient of the last eigenvector from reciprocal squared geometrical matrix"
AVS_B(i),DNMT1,"average vertex sum from Burden matrix weighted by ionization potential"
CATS2D_02_DL,DNMT1,"CATS2D Donor-Lipophilic at lag 02"
CATS2D_04_DD,DNMT1,"CATS2D Donor-Donor at lag 04"
CATS3D_04_DD,DNMT1,"CATS3D Donor-Donor BIN 04 (4.000 - 5.000 Å)"
Chi1_EA(dm),DNMT1,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
Ds,DNMT1,"D total accessibility index / weighted by I-state"
E3i,DNMT1,"3rd component accessibility directional WHIM index / weighted by ionization potential"
Eta_D_epsiD,DNMT1,"eta measure of hydrogen bond donor atoms"
G1u,DNMT1,"1st component symmetry directional WHIM index / unweighted"
GATS2m,DNMT1,"Geary autocorrelation of lag 2 weighted by mass"
GATS4i,DNMT1,"Geary autocorrelation of lag 4 weighted by ionization potential"
GATS6p,DNMT1,"Geary autocorrelation of lag 6 weighted by polarizability"
HATS4i,DNMT1,"leverage-weighted autocorrelation of lag 4 / weighted by ionization potential"
HATS8s,DNMT1,"leverage-weighted autocorrelation of lag 8 / weighted by I-state"
ISH,DNMT1,"standardized information content on the leverage equality"
MATS1e,DNMT1,"Moran autocorrelation of lag 1 weighted by Sanderson electronegativity"
MATS1s,DNMT1,"Moran autocorrelation of lag 1 weighted by I-state"
MATS3i,DNMT1,"Moran autocorrelation of lag 3 weighted by ionization potential"
MLOGP,DNMT1,"Moriguchi octanol-water partition coeff. (logP)"
Mor05s,DNMT1,"signal 05 / weighted by I-state"
Mor09e,DNMT1,"signal 09 / weighted by Sanderson electronegativity"
Mor09p,DNMT1,"signal 09 / weighted by polarizability"
Mor20m,DNMT1,"signal 20 / weighted by mass"
Mor23m,DNMT1,"signal 23 / weighted by mass"
Mor26e,DNMT1,"signal 26 / weighted by Sanderson electronegativity"
Mor31s,DNMT1,"signal 31 / weighted by I-state"
P_VSA_e_3,DNMT1,"P_VSA-like on Sanderson electronegativity, bin 3"
P_VSA_LogP_4,DNMT1,"P_VSA-like on LogP, bin 4"
P_VSA_m_2,DNMT1,"P_VSA-like on mass, bin 2"
Psi_i_0d,DNMT1,"intrinsic state pseudoconnectivity index - type 0d"
R2e+,DNMT1,"R maximal autocorrelation of lag 2 / weighted by Sanderson electronegativity"
R2i,DNMT1,"R autocorrelation of lag 2 / weighted by ionization potential"
R3m+,DNMT1,"R maximal autocorrelation of lag 3 / weighted by mass"
R3s,DNMT1,"R autocorrelation of lag 3 / weighted by I-state"
RDF030m,DNMT1,"Radial Distribution Function - 030 / weighted by mass"
RDF030s,DNMT1,"Radial Distribution Function - 030 / weighted by I-state"
RDF040m,DNMT1,"Radial Distribution Function - 040 / weighted by mass"
RDF040s,DNMT1,"Radial Distribution Function - 040 / weighted by I-state"
RDF070m,DNMT1,"Radial Distribution Function - 070 / weighted by mass"
RDF070s,DNMT1,"Radial Distribution Function - 070 / weighted by I-state"
SPH,DNMT1,"spherosity"
SpMax2_Bh(s),DNMT1,"largest eigenvalue n. 2 of Burden matrix weighted by I-state"
TDB06e,DNMT1,"3D Topological distance based descriptors - lag 6 weighted by Sanderson electronegativity"
TDB06u,DNMT1,"3D Topological distance based descriptors - lag 6 unweighted"
TDB08u,DNMT1,"3D Topological distance based descriptors - lag 8 unweighted"
TDB09i,DNMT1,"3D Topological distance based descriptors - lag 9 weighted by ionization potential"
VE1_B(p),DNMT1,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability"
VE1_RG,DNMT1,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE1sign_A,DNMT1,"coefficient sum of the last eigenvector from adjacency matrix"
VE3_RG,DNMT1,"logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
ATSC1s,GFER,"Centred Broto-Moreau autocorrelation of lag 1 weighted by I-state"
CATS3D_04_DA,GFER,"CATS3D Donor-Acceptor BIN 04 (4.000 - 5.000 Å)"
Dp,GFER,"D total accessibility index / weighted by polarizability"
E2p,GFER,"2nd component accessibility directional WHIM index / weighted by polarizability"
GATS1m,GFER,"Geary autocorrelation of lag 1 weighted by mass"
GATS2e,GFER,"Geary autocorrelation of lag 2 weighted by Sanderson electronegativity"
GATS4m,GFER,"Geary autocorrelation of lag 4 weighted by mass"
H6m,GFER,"H autocorrelation of lag 6 / weighted by mass"
H8i,GFER,"H autocorrelation of lag 8 / weighted by ionization potential"
HATS7s,GFER,"leverage-weighted autocorrelation of lag 7 / weighted by I-state"
HATS7u,GFER,"leverage-weighted autocorrelation of lag 7 / unweighted"
J_G,GFER,"Balaban-like index from geometrical matrix"
J_G/D,GFER,"Balaban-like index from distance/distance matrix"
MATS1m,GFER,"Moran autocorrelation of lag 1 weighted by mass"
MATS1s,GFER,"Moran autocorrelation of lag 1 weighted by I-state"
MEcc,GFER,"molecular eccentricity"
Mor03p,GFER,"signal 03 / weighted by polarizability"
Mor12s,GFER,"signal 12 / weighted by I-state"
Mor14m,GFER,"signal 14 / weighted by mass"
Mor24s,GFER,"signal 24 / weighted by I-state"
P_VSA_LogP_5,GFER,"P_VSA-like on LogP, bin 5"
R1s,GFER,"R autocorrelation of lag 1 / weighted by I-state"
R2e+,GFER,"R maximal autocorrelation of lag 2 / weighted by Sanderson electronegativity"
R3i,GFER,"R autocorrelation of lag 3 / weighted by ionization potential"
R4i,GFER,"R autocorrelation of lag 4 / weighted by ionization potential"
R5i,GFER,"R autocorrelation of lag 5 / weighted by ionization potential"
R6s+,GFER,"R maximal autocorrelation of lag 6 / weighted by I-state"
R7i,GFER,"R autocorrelation of lag 7 / weighted by ionization potential"
R7p,GFER,"R autocorrelation of lag 7 / weighted by polarizability"
R7s,GFER,"R autocorrelation of lag 7 / weighted by I-state"
RARS,GFER,"R matrix average row sum"
RDF080s,GFER,"Radial Distribution Function - 080 / weighted by I-state"
RTe+,GFER,"R maximal index / weighted by Sanderson electronegativity"
SaasC,GFER,"Sum of aasC E-states"
SM15_EA(dm),GFER,"spectral moment of order 15 from edge adjacency mat. weighted by dipole moment"
SPAM,GFER,"average span R"
SPH,GFER,"spherosity"
SpMaxA_EA(dm),GFER,"normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment"
SpMin1_Bh(m),GFER,"smallest eigenvalue n. 1 of Burden matrix weighted by mass"
SpMin1_Bh(s),GFER,"smallest eigenvalue n. 1 of Burden matrix weighted by I-state"
SpMin2_Bh(m),GFER,"smallest eigenvalue n. 2 of Burden matrix weighted by mass"
TDB04m,GFER,"3D Topological distance based descriptors - lag 4 weighted by mass"
TDB06v,GFER,"3D Topological distance based descriptors - lag 6 weighted by van der Waals volume"
TDB08m,GFER,"3D Topological distance based descriptors - lag 8 weighted by mass"
TDB08s,GFER,"3D Topological distance based descriptors - lag 8 weighted by I-state"
TDB08u,GFER,"3D Topological distance based descriptors - lag 8 unweighted"
TDB09s,GFER,"3D Topological distance based descriptors - lag 9 weighted by I-state"
VE1sign_X,GFER,"coefficient sum of the last eigenvector from chi matrix"
X5Av,GFER,"average valence connectivity index of order 5"
X5v,GFER,"valence connectivity index of order 5"
ALOGP2,HDAC2,"squared Ghose-Crippen octanol-water partition coeff. (logP^2)"
BIC2,HDAC2,"Bond Information Content index (neighborhood symmetry of 2-order)"
CATS2D_02_DA,HDAC2,"CATS2D Donor-Acceptor at lag 02"
CATS3D_04_AA,HDAC2,"CATS3D Acceptor-Acceptor BIN 04 (4.000 - 5.000 Å)"
Chi1_EA(dm),HDAC2,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
CIC5,HDAC2,"Complementary Information Content index (neighborhood symmetry of 5-order)"
DISPi,HDAC2,"displacement value / weighted by ionization potential"
DISPp,HDAC2,"displacement value / weighted by polarizability"
DISPv,HDAC2,"displacement value / weighted by van der Waals volume"
DLS_cons,HDAC2,"DRAGON consensus drug-like score"
Eta_betaS_A,HDAC2,"eta sigma average VEM coun"
F03[C-N],HDAC2,"Frequency of C - N at topological distance 3"
F05[C-N],HDAC2,"Frequency of C - N at topological distance 5"
F06[N-O],HDAC2,"Frequency of N - O at topological distance 6"
F07[C-N],HDAC2,"Frequency of C - N at topological distance 7"
G(N..O),HDAC2,"sum of geometrical distances between N..O"
GATS3p,HDAC2,"Geary autocorrelation of lag 3 weighted by polarizability"
HOMA,HDAC2,"Harmonic Oscillator Model of Aromaticity index"
Hy,HDAC2,"hydrophilic factor"
IC2,HDAC2,"Information Content index (neighborhood symmetry of 2-order)"
J_D/Dt,HDAC2,"Balaban-like index from distance/detour matrix"
JGI3,HDAC2,"mean topological charge index of order 3"
MATS1e,HDAC2,"Moran autocorrelation of lag 1 weighted by Sanderson electronegativity"
MATS6v,HDAC2,"Moran autocorrelation of lag 6 weighted by van der Waals volume"
Mor04p,HDAC2,"signal 04 / weighted by polarizability"
Mor04u,HDAC2,"signal 04 / unweighted"
Mor23m,HDAC2,"signal 23 / weighted by mass"
Mor26e,HDAC2,"signal 26 / weighted by Sanderson electronegativity"
N%,HDAC2,"percentage of N atoms"
NssNH,HDAC2,"Number of atoms of type ssNH"
P_VSA_LogP_4,HDAC2,"P_VSA-like on LogP, bin 4"
P_VSA_m_4,HDAC2,"P_VSA-like on mass, bin 4"
P_VSA_MR_5,HDAC2,"P_VSA-like on Molar Refractivity, bin 5"
PJI2,HDAC2,"2D Petitjean shape index"
R6m,HDAC2,"R autocorrelation of lag 6 / weighted by mass"
SHED_AL,HDAC2,"SHED Acceptor-Lipophilic"
SHED_DA,HDAC2,"SHED Donor-Acceptor"
SHED_DL,HDAC2,"SHED Donor-Lipophilic"
SM5_X,HDAC2,"spectral moment of order 5 from chi matrix"
SpDiam_X,HDAC2,"spectral diameter from chi matrix"
SpMAD_AEA(ed),HDAC2,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by edge degree"
SpMin1_Bh(m),HDAC2,"smallest eigenvalue n. 1 of Burden matrix weighted by mass"
SssCH2,HDAC2,"Sum of ssCH2 E-states"
TDB02i,HDAC2,"3D Topological distance based descriptors - lag 2 weighted by ionization potential"
TDB03i,HDAC2,"3D Topological distance based descriptors - lag 3 weighted by ionization potential"
TDB07s,HDAC2,"3D Topological distance based descriptors - lag 7 weighted by I-state"
VE1_X,HDAC2,"coefficient sum of the last eigenvector (absolute values) from chi matrix"
VE3sign_D/Dt,HDAC2,"logarithmic coefficient sum of the last eigenvector from distance/detour matrix"
VE3sign_Dt,HDAC2,"logarithmic coefficient sum of the last eigenvector from detour matrix"
VE3sign_G,HDAC2,"logarithmic coefficient sum of the last eigenvector from geometrical matrix"
AROM,IMPDH2,"aromaticity index"
B07[N-O],IMPDH2,"Presence/absence of N - O at topological distance 7"
C-025,IMPDH2,"R:CR:R"
CATS2D_04_AL,IMPDH2,"CATS2D Acceptor-Lipophilic at lag 04"
CATS2D_06_DL,IMPDH2,"CATS2D Donor-Lipophilic at lag 06"
Chi1_EA(dm),IMPDH2,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
DISPm,IMPDH2,"displacement value / weighted by mass"
DISPv,IMPDH2,"displacement value / weighted by van der Waals volume"
Eig02_AEA(dm),IMPDH2,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment"
F02[N-O],IMPDH2,"Frequency of N - O at topological distance 2"
F04[C-C],IMPDH2,"Frequency of C - C at topological distance 4"
F06[N-O],IMPDH2,"Frequency of N - O at topological distance 6"
H6i,IMPDH2,"H autocorrelation of lag 6 / weighted by ionization potential"
HOMA,IMPDH2,"Harmonic Oscillator Model of Aromaticity index"
J_D/Dt,IMPDH2,"Balaban-like index from distance/detour matrix"
max_conj_path,IMPDH2,"maximum number of atoms that can be in conjugation with each other"
Mor02s,IMPDH2,"signal 02 / weighted by I-state"
Mor03p,IMPDH2,"signal 03 / weighted by polarizability"
Mor04s,IMPDH2,"signal 04 / weighted by I-state"
Mor15i,IMPDH2,"signal 15 / weighted by ionization potential"
Mor15s,IMPDH2,"signal 15 / weighted by I-state"
Mor16s,IMPDH2,"signal 16 / weighted by I-state"
Mor25s,IMPDH2,"signal 25 / weighted by I-state"
Mor30m,IMPDH2,"signal 30 / weighted by mass"
NaasC,IMPDH2,"Number of atoms of type aasC"
P_VSA_LogP_4,IMPDH2,"P_VSA-like on LogP, bin 4"
P_VSA_MR_2,IMPDH2,"P_VSA-like on Molar Refractivity, bin 2"
P_VSA_s_3,IMPDH2,"P_VSA-like on I-state, bin 3"
Psi_e_0,IMPDH2,"electrotopological state pseudoconnectivity index - type 0"
R4i,IMPDH2,"R autocorrelation of lag 4 / weighted by ionization potential"
RDF020m,IMPDH2,"Radial Distribution Function - 020 / weighted by mass"
RDF060m,IMPDH2,"Radial Distribution Function - 060 / weighted by mass"
RDF070s,IMPDH2,"Radial Distribution Function - 070 / weighted by I-state"
RDF110m,IMPDH2,"Radial Distribution Function - 110 / weighted by mass"
RDF115m,IMPDH2,"Radial Distribution Function - 115 / weighted by mass"
RDF130m,IMPDH2,"Radial Distribution Function - 130 / weighted by mass"
RDF150m,IMPDH2,"Radial Distribution Function - 150 / weighted by mass"
SaasC,IMPDH2,"Sum of aasC E-states"
SpMAD_AEA(bo),IMPDH2,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by bond order"
SpMaxA_B(m),IMPDH2,"normalized leading eigenvalue from Burden matrix weighted by mass"
SpMaxA_B(s),IMPDH2,"normalized leading eigenvalue from Burden matrix weighted by I-State"
SpMin1_Bh(v),IMPDH2,"smallest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume"
TDB08p,IMPDH2,"3D Topological distance based descriptors - lag 8 weighted by polarizability"
TDB09s,IMPDH2,"3D Topological distance based descriptors - lag 9 weighted by I-state"
VE1_B(s),IMPDH2,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State"
VE1sign_B(s),IMPDH2,"coefficient sum of the last eigenvector from Burden matrix weighted by I-State"
VE1sign_H2,IMPDH2,"coefficient sum of the last eigenvector from reciprocal squared distance matrix"
VE2_X,IMPDH2,"average coefficient of the last eigenvector (absolute values) from chi matrix"
VE3sign_B(s),IMPDH2,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by I-State"
VE3sign_D/Dt,IMPDH2,"logarithmic coefficient sum of the last eigenvector from distance/detour matrix"
AROM,ITGB1,"aromaticity index"
CATS2D_05_NL,ITGB1,"CATS2D Negative-Lipophilic at lag 05"
Chi1_EA(dm),ITGB1,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
ChiA_X,ITGB1,"average Randic-like index from chi matrix"
Eig02_AEA(dm),ITGB1,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment"
Eig02_EA(ri),ITGB1,"eigenvalue n. 2 from edge adjacency mat. weighted by resonance integral"
Eig03_AEA(bo),ITGB1,"eigenvalue n. 3 from augmented edge adjacency mat. weighted by bond order"
Eig03_EA(bo),ITGB1,"eigenvalue n. 3 from edge adjacency mat. weighted by bond order"
Eig04_EA(bo),ITGB1,"eigenvalue n. 4 from edge adjacency mat. weighted by bond order"
Eig05_AEA(dm),ITGB1,"eigenvalue n. 5 from augmented edge adjacency mat. weighted by dipole moment"
Eta_epsi_5,ITGB1,"eta electronegativity measure 5"
F07[O-S],ITGB1,"Frequency of O - S at topological distance 7"
F10[C-O],ITGB1,"Frequency of C - O at topological distance 10"
GATS1i,ITGB1,"Geary autocorrelation of lag 1 weighted by ionization potential"
GATS7m,ITGB1,"Geary autocorrelation of lag 7 weighted by mass"
GATS8i,ITGB1,"Geary autocorrelation of lag 8 weighted by ionization potential"
HOMA,ITGB1,"Harmonic Oscillator Model of Aromaticity index"
MATS1e,ITGB1,"Moran autocorrelation of lag 1 weighted by Sanderson electronegativity"
MATS1i,ITGB1,"Moran autocorrelation of lag 1 weighted by ionization potential"
MATS1m,ITGB1,"Moran autocorrelation of lag 1 weighted by mass"
Mor02m,ITGB1,"signal 02 / weighted by mass"
Mor15i,ITGB1,"signal 15 / weighted by ionization potential"
N-074,ITGB1,"R=N, R=N-"
NaasC,ITGB1,"Number of atoms of type aasC"
NdsN,ITGB1,"Number of atoms of type dsN"
nPyrrolidines,ITGB1,"number of Pyrrolidines"
P_VSA_ppp_con,ITGB1,"P_VSA-like on potential pharmacophore points, con - conjugated atoms"
P_VSA_ppp_cyc,ITGB1,"P_VSA-like on potential pharmacophore points, cyc - atoms belonging to cycles"
PCR,ITGB1,"ratio of multiple path count over path count"
R4s+,ITGB1,"R maximal autocorrelation of lag 4 / weighted by I-state"
RDF130m,ITGB1,"Radial Distribution Function - 130 / weighted by mass"
SHED_AA,ITGB1,"SHED Acceptor-Acceptor"
SHED_AN,ITGB1,"SHED Acceptor-Negative"
SpDiam_EA(bo),ITGB1,"spectral diameter from edge adjacency mat. weighted by bond order"
SpMax2_Bh(m),ITGB1,"largest eigenvalue n. 2 of Burden matrix weighted by mass"
SpMax2_Bh(s),ITGB1,"largest eigenvalue n. 2 of Burden matrix weighted by I-state"
SpMax3_Bh(m),ITGB1,"largest eigenvalue n. 3 of Burden matrix weighted by mass"
SpMax5_Bh(m),ITGB1,"largest eigenvalue n. 5 of Burden matrix weighted by mass"
SpMin1_Bh(p),ITGB1,"smallest eigenvalue n. 1 of Burden matrix weighted by polarizability"
SpMin2_Bh(i),ITGB1,"smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential"
SpMin3_Bh(i),ITGB1,"smallest eigenvalue n. 3 of Burden matrix weighted by ionization potential"
SpMin3_Bh(s),ITGB1,"smallest eigenvalue n. 3 of Burden matrix weighted by I-state"
T(S..Cl),ITGB1,"sum of topological distances between S..Cl"
TI2_L,ITGB1,"second Mohar index from Laplace matrix"
VE2sign_D/Dt,ITGB1,"average coefficient of the last eigenvector from distance/detour matrix"
VE2sign_X,ITGB1,"average coefficient of the last eigenvector from chi matrix"
VE3sign_D,ITGB1,"logarithmic coefficient sum of the last eigenvector from topological distance matrix"
VE3sign_D/Dt,ITGB1,"logarithmic coefficient sum of the last eigenvector from distance/detour matrix"
VE3sign_Dz(i),ITGB1,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by ionization potential"
X5v,ITGB1,"valence connectivity index of order 5"
ARR,MARK2,"aromatic ratio"
CATS3D_04_DD,MARK2,"CATS3D Donor-Donor BIN 04 (4.000 - 5.000 Å)"
CATS3D_10_DL,MARK2,"CATS3D Donor-Lipophilic BIN 10 (10.000 - 11.000 Å)"
CATS3D_11_DL,MARK2,"CATS3D Donor-Lipophilic BIN 11 (11.000 - 12.000 Å)"
E2p,MARK2,"2nd component accessibility directional WHIM index / weighted by polarizability"
Eig02_EA(bo),MARK2,"eigenvalue n. 2 from edge adjacency mat. weighted by bond order"
F02[C-N],MARK2,"Frequency of C - N at topological distance 2"
F06[C-N],MARK2,"Frequency of C - N at topological distance 6"
F07[C-N],MARK2,"Frequency of C - N at topological distance 7"
F07[N-N],MARK2,"Frequency of N - N at topological distance 7"
F08[C-N],MARK2,"Frequency of C - N at topological distance 8"
F09[C-N],MARK2,"Frequency of C - N at topological distance 9"
F10[C-N],MARK2,"Frequency of C - N at topological distance 10"
G1i,MARK2,"1st component symmetry directional WHIM index / weighted by ionization potential"
G1s,MARK2,"1st component symmetry directional WHIM index / weighted by I-state"
H-048,MARK2,"H attached to C2sp3, C1sp2, C0sp"
H8m,MARK2,"H autocorrelation of lag 8 / weighted by mass"
MATS4m,MARK2,"Moran autocorrelation of lag 4 weighted by mass"
MATS5m,MARK2,"Moran autocorrelation of lag 5 weighted by mass"
max_conj_path,MARK2,"maximum number of atoms that can be in conjugation with each other"
Mor05s,MARK2,"signal 05 / weighted by I-state"
Mor07i,MARK2,"signal 07 / weighted by ionization potential"
Mor11m,MARK2,"signal 11 / weighted by mass"
Mor11p,MARK2,"signal 11 / weighted by polarizability"
Mor11s,MARK2,"signal 11 / weighted by I-state"
Mor15i,MARK2,"signal 15 / weighted by ionization potential"
nPyrroles,MARK2,"number of Pyrroles"
P_VSA_MR_7,MARK2,"P_VSA-like on Molar Refractivity, bin 7"
P_VSA_ppp_ar,MARK2,"P_VSA-like on potential pharmacophore points, ar - aromatic atoms"
PJI3,MARK2,"3D Petitjean shape index"
RDF020s,MARK2,"Radial Distribution Function - 020 / weighted by I-state"
RDF055m,MARK2,"Radial Distribution Function - 055 / weighted by mass"
RDF070m,MARK2,"Radial Distribution Function - 070 / weighted by mass"
RDF090m,MARK2,"Radial Distribution Function - 090 / weighted by mass"
RDF095m,MARK2,"Radial Distribution Function - 095 / weighted by mass"
RDF150m,MARK2,"Radial Distribution Function - 150 / weighted by mass"
SaaNH,MARK2,"Sum of aaNH E-states"
SHED_DL,MARK2,"SHED Donor-Lipophilic"
SpMax1_Bh(i),MARK2,"largest eigenvalue n. 1 of Burden matrix weighted by ionization potential"
SpMin1_Bh(e),MARK2,"smallest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity"
SpMin2_Bh(i),MARK2,"smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential"
SRW09,MARK2,"self-returning walk count of order 9"
SsssCH,MARK2,"Sum of sssCH E-states"
TDB07p,MARK2,"3D Topological distance based descriptors - lag 7 weighted by polarizability"
VE1_H2,MARK2,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix"
VE2_RG,MARK2,"average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2_X,MARK2,"average coefficient of the last eigenvector (absolute values) from chi matrix"
VE3sign_B(m),MARK2,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by mass"
VE3sign_B(s),MARK2,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by I-State"
X1A,MARK2,"average connectivity index of order 1"
CATS2D_04_DA,MARK3,"CATS2D Donor-Acceptor at lag 04"
Eig02_EA(bo),MARK3,"eigenvalue n. 2 from edge adjacency mat. weighted by bond order"
Eig03_EA(bo),MARK3,"eigenvalue n. 3 from edge adjacency mat. weighted by bond order"
Eta_betaS_A,MARK3,"eta sigma average VEM coun"
F02[C-N],MARK3,"Frequency of C - N at topological distance 2"
F03[C-N],MARK3,"Frequency of C - N at topological distance 3"
F05[C-N],MARK3,"Frequency of C - N at topological distance 5"
F08[C-N],MARK3,"Frequency of C - N at topological distance 8"
F08[N-O],MARK3,"Frequency of N - O at topological distance 8"
F09[C-N],MARK3,"Frequency of C - N at topological distance 9"
F10[C-N],MARK3,"Frequency of C - N at topological distance 10"
GATS3i,MARK3,"Geary autocorrelation of lag 3 weighted by ionization potential"
GATS3p,MARK3,"Geary autocorrelation of lag 3 weighted by polarizability"
GATS6s,MARK3,"Geary autocorrelation of lag 6 weighted by I-state"
GATS7p,MARK3,"Geary autocorrelation of lag 7 weighted by polarizability"
H-048,MARK3,"H attached to C2sp3, C1sp2, C0sp"
J_Dt,MARK3,"Balaban-like index from detour matrix"
max_conj_path,MARK3,"maximum number of atoms that can be in conjugation with each other"
Mor11m,MARK3,"signal 11 / weighted by mass"
Mor11s,MARK3,"signal 11 / weighted by I-state"
Mor17m,MARK3,"signal 17 / weighted by mass"
Mor22i,MARK3,"signal 22 / weighted by ionization potential"
NaaN,MARK3,"Number of atoms of type aaN"
nPyrroles,MARK3,"number of Pyrroles"
nR09,MARK3,"number of 9-membered rings"
P_VSA_LogP_6,MARK3,"P_VSA-like on LogP, bin 6"
P_VSA_MR_7,MARK3,"P_VSA-like on Molar Refractivity, bin 7"
P_VSA_ppp_ar,MARK3,"P_VSA-like on potential pharmacophore points, ar - aromatic atoms"
PCR,MARK3,"ratio of multiple path count over path count"
PW3,MARK3,"path/walk 3 - Randic shape index"
PW5,MARK3,"path/walk 5 - Randic shape index"
R1i,MARK3,"R autocorrelation of lag 1 / weighted by ionization potential"
Rbrid,MARK3,"ring bridge count"
RDF090m,MARK3,"Radial Distribution Function - 090 / weighted by mass"
SaaNH,MARK3,"Sum of aaNH E-states"
SdssC,MARK3,"Sum of dssC E-states"
SHED_DA,MARK3,"SHED Donor-Acceptor"
SHED_DL,MARK3,"SHED Donor-Lipophilic"
SpDiam_EA(bo),MARK3,"spectral diameter from edge adjacency mat. weighted by bond order"
SpMAD_EA(ri),MARK3,"spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral"
SpMAD_RG,MARK3,"spectral mean absolute deviation from reciprocal squared geometrical matrix"
SpMaxA_B(s),MARK3,"normalized leading eigenvalue from Burden matrix weighted by I-State"
SpMaxA_EA(dm),MARK3,"normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment"
SpPosA_H2,MARK3,"normalized spectral positive sum from reciprocal squared distance matrix"
SRW09,MARK3,"self-returning walk count of order 9"
VE1_B(s),MARK3,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State"
VE1_H2,MARK3,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix"
VE1sign_B(i),MARK3,"coefficient sum of the last eigenvector from Burden matrix weighted by ionization potential"
VE2sign_Dz(p),MARK3,"average coefficient of the last eigenvector from Barysz matrix weighted by polarizability"
X1A,MARK3,"average connectivity index of order 1"
ALOGP2,NSD2,"squared Ghose-Crippen octanol-water partition coeff. (logP^2)"
CATS2D_03_AL,NSD2,"CATS2D Acceptor-Lipophilic at lag 03"
CATS2D_04_AL,NSD2,"CATS2D Acceptor-Lipophilic at lag 04"
CATS2D_06_LL,NSD2,"CATS2D Lipophilic-Lipophilic at lag 06"
CATS2D_09_DD,NSD2,"CATS2D Donor-Donor at lag 09"
CATS3D_10_AL,NSD2,"CATS3D Acceptor-Lipophilic BIN 10 (10.000 - 11.000 Å)"
Chi1_EA(dm),NSD2,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
Eta_F_A,NSD2,"eta average functionality index"
GATS3e,NSD2,"Geary autocorrelation of lag 3 weighted by Sanderson electronegativity"
GATS3m,NSD2,"Geary autocorrelation of lag 3 weighted by mass"
GATS3s,NSD2,"Geary autocorrelation of lag 3 weighted by I-state"
GATS7v,NSD2,"Geary autocorrelation of lag 7 weighted by van der Waals volume"
HATS3u,NSD2,"leverage-weighted autocorrelation of lag 3 / unweighted"
HATS8p,NSD2,"leverage-weighted autocorrelation of lag 8 / weighted by polarizability"
HOMA,NSD2,"Harmonic Oscillator Model of Aromaticity index"
HOMT,NSD2,"HOMA total"
J_D/Dt,NSD2,"Balaban-like index from distance/detour matrix"
JGI4,NSD2,"mean topological charge index of order 4"
MATS6i,NSD2,"Moran autocorrelation of lag 6 weighted by ionization potential"
MATS6p,NSD2,"Moran autocorrelation of lag 6 weighted by polarizability"
max_conj_path,NSD2,"maximum number of atoms that can be in conjugation with each other"
Mor05s,NSD2,"signal 05 / weighted by I-state"
Mor13p,NSD2,"signal 13 / weighted by polarizability"
Mor16s,NSD2,"signal 16 / weighted by I-state"
N-072,NSD2,"RCO-N<, >N-X=X"
nCs,NSD2,"number of total secondary C(sp3)"
O-060,NSD2,"Al-O-Ar, Ar-O-Ar, R•••O•••R, R-O-C=X"
P_VSA_LogP_2,NSD2,"P_VSA-like on LogP, bin 2"
P_VSA_LogP_5,NSD2,"P_VSA-like on LogP, bin 5"
P_VSA_ppp_con,NSD2,"P_VSA-like on potential pharmacophore points, con - conjugated atoms"
PCR,NSD2,"ratio of multiple path count over path count"
piPC08,NSD2,"molecular multiple path count of order 8"
R3i,NSD2,"R autocorrelation of lag 3 / weighted by ionization potential"
R3s,NSD2,"R autocorrelation of lag 3 / weighted by I-state"
R3s+,NSD2,"R maximal autocorrelation of lag 3 / weighted by I-state"
R4i,NSD2,"R autocorrelation of lag 4 / weighted by ionization potential"
R5s+,NSD2,"R maximal autocorrelation of lag 5 / weighted by I-state"
R7m,NSD2,"R autocorrelation of lag 7 / weighted by mass"
R7p+,NSD2,"R maximal autocorrelation of lag 7 / weighted by polarizability"
R8m+,NSD2,"R maximal autocorrelation of lag 8 / weighted by mass"
R8p+,NSD2,"R maximal autocorrelation of lag 8 / weighted by polarizability"
RDF030s,NSD2,"Radial Distribution Function - 030 / weighted by I-state"
RDF045s,NSD2,"Radial Distribution Function - 045 / weighted by I-state"
SHED_DL,NSD2,"SHED Donor-Lipophilic"
SpDiam_X,NSD2,"spectral diameter from chi matrix"
SpMax_B(i),NSD2,"leading eigenvalue from Burden matrix weighted by ionization potential"
SpPosA_X,NSD2,"normalized spectral positive sum from chi matrix"
SssNH,NSD2,"Sum of ssNH E-states"
TDB06e,NSD2,"3D Topological distance based descriptors - lag 6 weighted by Sanderson electronegativity"
VE1_H2,NSD2,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix"
C-006,PABPC1,"CH2RX"
C-028,PABPC1,"R:CR:X"
CATS2D_05_AL,PABPC1,"CATS2D Acceptor-Lipophilic at lag 05"
CATS3D_05_AA,PABPC1,"CATS3D Acceptor-Acceptor BIN 05 (5.000 - 6.000 Å)"
ChiA_B(p),PABPC1,"average Randic-like index from Burden matrix weighted by polarizability"
E2p,PABPC1,"2nd component accessibility directional WHIM index / weighted by polarizability"
Eig01_AEA(dm),PABPC1,"eigenvalue n. 1 from augmented edge adjacency mat. weighted by dipole moment"
Eig02_AEA(dm),PABPC1,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment"
F09[C-Cl],PABPC1,"Frequency of C - Cl at topological distance 9"
GATS3s,PABPC1,"Geary autocorrelation of lag 3 weighted by I-state"
GATS7m,PABPC1,"Geary autocorrelation of lag 7 weighted by mass"
H6m,PABPC1,"H autocorrelation of lag 6 / weighted by mass"
H7m,PABPC1,"H autocorrelation of lag 7 / weighted by mass"
H8i,PABPC1,"H autocorrelation of lag 8 / weighted by ionization potential"
H8m,PABPC1,"H autocorrelation of lag 8 / weighted by mass"
ISH,PABPC1,"standardized information content on the leverage equality"
JGI4,PABPC1,"mean topological charge index of order 4"
JGI7,PABPC1,"mean topological charge index of order 7"
L3i,PABPC1,"3rd component size directional WHIM index / weighted by ionization potential"
MATS1e,PABPC1,"Moran autocorrelation of lag 1 weighted by Sanderson electronegativity"
MATS1m,PABPC1,"Moran autocorrelation of lag 1 weighted by mass"
MATS3p,PABPC1,"Moran autocorrelation of lag 3 weighted by polarizability"
MATS7m,PABPC1,"Moran autocorrelation of lag 7 weighted by mass"
Mi,PABPC1,"mean first ionization potential (scaled on Carbon atom)"
Mor03s,PABPC1,"signal 03 / weighted by I-state"
Mor17m,PABPC1,"signal 17 / weighted by mass"
Mor18m,PABPC1,"signal 18 / weighted by mass"
Mor21s,PABPC1,"signal 21 / weighted by I-state"
Mor26i,PABPC1,"signal 26 / weighted by ionization potential"
NsssCH,PABPC1,"Number of atoms of type sssCH"
P_VSA_e_3,PABPC1,"P_VSA-like on Sanderson electronegativity, bin 3"
P_VSA_LogP_3,PABPC1,"P_VSA-like on LogP, bin 3"
P_VSA_m_4,PABPC1,"P_VSA-like on mass, bin 4"
P_VSA_MR_2,PABPC1,"P_VSA-like on Molar Refractivity, bin 2"
P_VSA_MR_7,PABPC1,"P_VSA-like on Molar Refractivity, bin 7"
P_VSA_s_5,PABPC1,"P_VSA-like on I-state, bin 5"
R4e,PABPC1,"R autocorrelation of lag 4 / weighted by Sanderson electronegativity"
R6i+,PABPC1,"R maximal autocorrelation of lag 6 / weighted by ionization potential"
RDF040m,PABPC1,"Radial Distribution Function - 040 / weighted by mass"
RDF050m,PABPC1,"Radial Distribution Function - 050 / weighted by mass"
RDF065m,PABPC1,"Radial Distribution Function - 065 / weighted by mass"
RDF070m,PABPC1,"Radial Distribution Function - 070 / weighted by mass"
SpMaxA_G/D,PABPC1,"normalized leading eigenvalue from distance/distance matrix (folding degree index)"
TDB03p,PABPC1,"3D Topological distance based descriptors - lag 3 weighted by polarizability"
TDB06u,PABPC1,"3D Topological distance based descriptors - lag 6 unweighted"
VE1sign_B(e),PABPC1,"coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity"
VE2sign_D/Dt,PABPC1,"average coefficient of the last eigenvector from distance/detour matrix"
VE2sign_G/D,PABPC1,"average coefficient of the last eigenvector from distance/distance matrix"
VE3sign_D/Dt,PABPC1,"logarithmic coefficient sum of the last eigenvector from distance/detour matrix"
VE3sign_G/D,PABPC1,"logarithmic coefficient sum of the last eigenvector from distance/distance matrix"
CATS2D_02_DD,PLAT,"CATS2D Donor-Donor at lag 02"
DISPi,PLAT,"displacement value / weighted by ionization potential"
DISPv,PLAT,"displacement value / weighted by van der Waals volume"
E1v,PLAT,"1st component accessibility directional WHIM index / weighted by van der Waals volume"
F02[N-N],PLAT,"Frequency of N - N at topological distance 2"
GATS1e,PLAT,"Geary autocorrelation of lag 1 weighted by Sanderson electronegativity"
GATS3i,PLAT,"Geary autocorrelation of lag 3 weighted by ionization potential"
GATS4m,PLAT,"Geary autocorrelation of lag 4 weighted by mass"
GATS6m,PLAT,"Geary autocorrelation of lag 6 weighted by mass"
GATS8i,PLAT,"Geary autocorrelation of lag 8 weighted by ionization potential"
H5m,PLAT,"H autocorrelation of lag 5 / weighted by mass"
HOMA,PLAT,"Harmonic Oscillator Model of Aromaticity index"
Hy,PLAT,"hydrophilic factor"
IVDE,PLAT,"mean information content on the vertex degree equality"
JGI5,PLAT,"mean topological charge index of order 5"
JGI7,PLAT,"mean topological charge index of order 7"
JGI9,PLAT,"mean topological charge index of order 9"
MATS4m,PLAT,"Moran autocorrelation of lag 4 weighted by mass"
MATS4p,PLAT,"Moran autocorrelation of lag 4 weighted by polarizability"
MATS5i,PLAT,"Moran autocorrelation of lag 5 weighted by ionization potential"
MATS7p,PLAT,"Moran autocorrelation of lag 7 weighted by polarizability"
MLOGP2,PLAT,"squared Moriguchi octanol-water partition coeff. (logP^2)"
Mor04s,PLAT,"signal 04 / weighted by I-state"
Mor11e,PLAT,"signal 11 / weighted by Sanderson electronegativity"
Mor11p,PLAT,"signal 11 / weighted by polarizability"
Mor13p,PLAT,"signal 13 / weighted by polarizability"
Mor13v,PLAT,"signal 13 / weighted by van der Waals volume"
Mor15s,PLAT,"signal 15 / weighted by I-state"
Mor29s,PLAT,"signal 29 / weighted by I-state"
Mor29v,PLAT,"signal 29 / weighted by van der Waals volume"
Mor30s,PLAT,"signal 30 / weighted by I-state"
P_VSA_LogP_6,PLAT,"P_VSA-like on LogP, bin 6"
P_VSA_LogP_8,PLAT,"P_VSA-like on LogP, bin 8"
P_VSA_s_3,PLAT,"P_VSA-like on I-state, bin 3"
R4s,PLAT,"R autocorrelation of lag 4 / weighted by I-state"
R6p+,PLAT,"R maximal autocorrelation of lag 6 / weighted by polarizability"
SaasC,PLAT,"Sum of aasC E-states"
SpMAD_AEA(dm),PLAT,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by dipole moment"
SpMAD_EA(ri),PLAT,"spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral"
SpMax1_Bh(s),PLAT,"largest eigenvalue n. 1 of Burden matrix weighted by I-state"
VE1_B(v),PLAT,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume"
VE1_H2,PLAT,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix"
VE2_RG,PLAT,"average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2sign_D,PLAT,"average coefficient of the last eigenvector from topological distance matrix"
VE2sign_Dz(e),PLAT,"average coefficient of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity"
VE2sign_Dz(v),PLAT,"average coefficient of the last eigenvector from Barysz matrix weighted by van der Waals volume"
VE2sign_H2,PLAT,"average coefficient of the last eigenvector from reciprocal squared distance matrix"
VE3sign_B(s),PLAT,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by I-State"
VE3sign_B(v),PLAT,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by van der Waals volume"
VE3sign_Dz(i),PLAT,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by ionization potential"
AROM,PRKACA,"aromaticity index"
C-026,PRKACA,"R:CX:R"
CATS2D_04_AA,PRKACA,"CATS2D Acceptor-Acceptor at lag 04"
CATS2D_04_DL,PRKACA,"CATS2D Donor-Lipophilic at lag 04"
CATS2D_06_DD,PRKACA,"CATS2D Donor-Donor at lag 06"
Dm,PRKACA,"D total accessibility index / weighted by mass"
Dp,PRKACA,"D total accessibility index / weighted by polarizability"
E2m,PRKACA,"2nd component accessibility directional WHIM index / weighted by mass"
Eta_D_AlphaB,PRKACA,"eta delta alpha b index"
Eta_D_psiA,PRKACA,"eta measure of hydrogen bonding propensity"
F04[N-Cl],PRKACA,"Frequency of N - Cl at topological distance 4"
F06[N-N],PRKACA,"Frequency of N - N at topological distance 6"
F07[C-N],PRKACA,"Frequency of C - N at topological distance 7"
F07[N-N],PRKACA,"Frequency of N - N at topological distance 7"
F08[C-N],PRKACA,"Frequency of C - N at topological distance 8"
F10[C-N],PRKACA,"Frequency of C - N at topological distance 10"
G1m,PRKACA,"1st component symmetry directional WHIM index / weighted by mass"
G1s,PRKACA,"1st component symmetry directional WHIM index / weighted by I-state"
GATS6e,PRKACA,"Geary autocorrelation of lag 6 weighted by Sanderson electronegativity"
GATS6m,PRKACA,"Geary autocorrelation of lag 6 weighted by mass"
GATS7m,PRKACA,"Geary autocorrelation of lag 7 weighted by mass"
ISH,PRKACA,"standardized information content on the leverage equality"
JGI5,PRKACA,"mean topological charge index of order 5"
MATS7i,PRKACA,"Moran autocorrelation of lag 7 weighted by ionization potential"
Mor03u,PRKACA,"signal 03 / unweighted"
Mor04s,PRKACA,"signal 04 / weighted by I-state"
Mor08e,PRKACA,"signal 08 / weighted by Sanderson electronegativity"
Mor08p,PRKACA,"signal 08 / weighted by polarizability"
Mor12s,PRKACA,"signal 12 / weighted by I-state"
Mor20m,PRKACA,"signal 20 / weighted by mass"
N-066,PRKACA,"Al-NH2"
nPyridines,PRKACA,"number of Pyridines"
nPyrroles,PRKACA,"number of Pyrroles"
P_VSA_e_3,PRKACA,"P_VSA-like on Sanderson electronegativity, bin 3"
P_VSA_MR_8,PRKACA,"P_VSA-like on Molar Refractivity, bin 8"
R3i,PRKACA,"R autocorrelation of lag 3 / weighted by ionization potential"
R5i,PRKACA,"R autocorrelation of lag 5 / weighted by ionization potential"
R6m,PRKACA,"R autocorrelation of lag 6 / weighted by mass"
RDF010s,PRKACA,"Radial Distribution Function - 010 / weighted by I-state"
RDF040v,PRKACA,"Radial Distribution Function - 040 / weighted by van der Waals volume"
RDF115s,PRKACA,"Radial Distribution Function - 115 / weighted by I-state"
RTe+,PRKACA,"R maximal index / weighted by Sanderson electronegativity"
SpMAD_AEA(dm),PRKACA,"spectral mean absolute deviation from augmented edge adjacency mat. weighted by dipole moment"
SpMaxA_B(s),PRKACA,"normalized leading eigenvalue from Burden matrix weighted by I-State"
SpMaxA_EA(dm),PRKACA,"normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment"
SpMin3_Bh(m),PRKACA,"smallest eigenvalue n. 3 of Burden matrix weighted by mass"
TDB05v,PRKACA,"3D Topological distance based descriptors - lag 5 weighted by van der Waals volume"
TDB10s,PRKACA,"3D Topological distance based descriptors - lag 10 weighted by I-state"
VE1_H2,PRKACA,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix"
VE3_RG,PRKACA,"logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
ALOGP,PSEN2,"Ghose-Crippen octanol-water partition coeff. (logP)"
AROM,PSEN2,"aromaticity index"
B03[N-N],PSEN2,"Presence/absence of N - N at topological distance 3"
CATS2D_02_DA,PSEN2,"CATS2D Donor-Acceptor at lag 02"
Chi1_EA(dm),PSEN2,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
CMBL,PSEN2,"conjugated maximum bond length"
EE_B(m),PSEN2,"Estrada-like index (log function) from Burden matrix weighted by mass"
Eig02_AEA(bo),PSEN2,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by bond order"
Eig02_AEA(dm),PSEN2,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment"
Eig02_EA(bo),PSEN2,"eigenvalue n. 2 from edge adjacency mat. weighted by bond order"
Eig04_AEA(dm),PSEN2,"eigenvalue n. 4 from augmented edge adjacency mat. weighted by dipole moment"
Eta_betaS_A,PSEN2,"eta sigma average VEM coun"
F-084,PSEN2,"F attached to C1sp2"
G(N..S),PSEN2,"sum of geometrical distances between N..S"
GATS8m,PSEN2,"Geary autocorrelation of lag 8 weighted by mass"
HOMA,PSEN2,"Harmonic Oscillator Model of Aromaticity index"
IC2,PSEN2,"Information Content index (neighborhood symmetry of 2-order)"
JGI9,PSEN2,"mean topological charge index of order 9"
MATS7i,PSEN2,"Moran autocorrelation of lag 7 weighted by ionization potential"
MAXDP,PSEN2,"maximal electrotopological positive variation"
nArX,PSEN2,"number of X on aromatic ring"
P_VSA_LogP_2,PSEN2,"P_VSA-like on LogP, bin 2"
P_VSA_LogP_6,PSEN2,"P_VSA-like on LogP, bin 6"
PW4,PSEN2,"path/walk 4 - Randic shape index"
R3s,PSEN2,"R autocorrelation of lag 3 / weighted by I-state"
R8s,PSEN2,"R autocorrelation of lag 8 / weighted by I-state"
SHED_DL,PSEN2,"SHED Donor-Lipophilic"
SpMax1_Bh(i),PSEN2,"largest eigenvalue n. 1 of Burden matrix weighted by ionization potential"
SpMax2_Bh(m),PSEN2,"largest eigenvalue n. 2 of Burden matrix weighted by mass"
SpMax2_Bh(p),PSEN2,"largest eigenvalue n. 2 of Burden matrix weighted by polarizability"
SpMax2_Bh(s),PSEN2,"largest eigenvalue n. 2 of Burden matrix weighted by I-state"
SpMax3_Bh(m),PSEN2,"largest eigenvalue n. 3 of Burden matrix weighted by mass"
SpMax4_Bh(m),PSEN2,"largest eigenvalue n. 4 of Burden matrix weighted by mass"
SpMax6_Bh(m),PSEN2,"largest eigenvalue n. 6 of Burden matrix weighted by mass"
SpMin1_Bh(p),PSEN2,"smallest eigenvalue n. 1 of Burden matrix weighted by polarizability"
SpMin2_Bh(i),PSEN2,"smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential"
SpMin3_Bh(s),PSEN2,"smallest eigenvalue n. 3 of Burden matrix weighted by I-state"
T(O..S),PSEN2,"sum of topological distances between O..S"
T(S..F),PSEN2,"sum of topological distances between S..F"
TDB06s,PSEN2,"3D Topological distance based descriptors - lag 6 weighted by I-state"
TPSA(Tot),PSEN2,"topological polar surface area using N,O,S,P polar contributions"
VE1_B(m),PSEN2,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by mass"
VE1_B(s),PSEN2,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State"
VE1sign_B(e),PSEN2,"coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity"
VE1sign_B(m),PSEN2,"coefficient sum of the last eigenvector from Burden matrix weighted by mass"
VE1sign_D/Dt,PSEN2,"coefficient sum of the last eigenvector from distance/detour matrix"
VE1sign_Dt,PSEN2,"coefficient sum of the last eigenvector from detour matrix"
VE2_D/Dt,PSEN2,"average coefficient of the last eigenvector (absolute values) from distance/detour matrix"
VE2sign_Dz(i),PSEN2,"average coefficient of the last eigenvector from Barysz matrix weighted by ionization potential"
VE3sign_Dz(e),PSEN2,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity"
ATSC6m,PTGES2,"Centred Broto-Moreau autocorrelation of lag 6 weighted by mass"
CATS3D_12_AL,PTGES2,"CATS3D Acceptor-Lipophilic BIN 12 (12.000 - 13.000 Å)"
CATS3D_14_DL,PTGES2,"CATS3D Donor-Lipophilic BIN 14 (14.000 - 15.000 Å)"
DECC,PTGES2,"eccentric"
DISPs,PTGES2,"displacement value / weighted by I-state"
Eig09_AEA(bo),PTGES2,"eigenvalue n. 9 from augmented edge adjacency mat. weighted by bond order"
F04[C-N],PTGES2,"Frequency of C - N at topological distance 4"
F06[C-S],PTGES2,"Frequency of C - S at topological distance 6"
GATS4m,PTGES2,"Geary autocorrelation of lag 4 weighted by mass"
GATS8s,PTGES2,"Geary autocorrelation of lag 8 weighted by I-state"
GGI10,PTGES2,"topological charge index of order 10"
H6e,PTGES2,"H autocorrelation of lag 6 / weighted by Sanderson electronegativity"
HATS7p,PTGES2,"leverage-weighted autocorrelation of lag 7 / weighted by polarizability"
HATS7u,PTGES2,"leverage-weighted autocorrelation of lag 7 / unweighted"
HATS8e,PTGES2,"leverage-weighted autocorrelation of lag 8 / weighted by Sanderson electronegativity"
J_G,PTGES2,"Balaban-like index from geometrical matrix"
J_G/D,PTGES2,"Balaban-like index from distance/distance matrix"
MATS1v,PTGES2,"Moran autocorrelation of lag 1 weighted by van der Waals volume"
MATS3i,PTGES2,"Moran autocorrelation of lag 3 weighted by ionization potential"
MATS8e,PTGES2,"Moran autocorrelation of lag 8 weighted by Sanderson electronegativity"
MATS8m,PTGES2,"Moran autocorrelation of lag 8 weighted by mass"
MATS8v,PTGES2,"Moran autocorrelation of lag 8 weighted by van der Waals volume"
Mor18v,PTGES2,"signal 18 / weighted by van der Waals volume"
Mor20s,PTGES2,"signal 20 / weighted by I-state"
P_VSA_MR_5,PTGES2,"P_VSA-like on Molar Refractivity, bin 5"
PCR,PTGES2,"ratio of multiple path count over path count"
R1p+,PTGES2,"R maximal autocorrelation of lag 1 / weighted by polarizability"
R7p+,PTGES2,"R maximal autocorrelation of lag 7 / weighted by polarizability"
RBF,PTGES2,"rotatable bond fraction"
RDF125m,PTGES2,"Radial Distribution Function - 125 / weighted by mass"
RDF130s,PTGES2,"Radial Distribution Function - 130 / weighted by I-state"
RDF140s,PTGES2,"Radial Distribution Function - 140 / weighted by I-state"
RDF155s,PTGES2,"Radial Distribution Function - 155 / weighted by I-state"
S3K,PTGES2,"3-path Kier alpha-modified shape index"
SHED_DL,PTGES2,"SHED Donor-Lipophilic"
SHED_LL,PTGES2,"SHED Lipophilic-Lipophilic"
SpDiam_AEA(ed),PTGES2,"spectral diameter from augmented edge adjacency mat. weighted by edge degree"
SpMAD_EA(ri),PTGES2,"spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral"
SpMax1_Bh(p),PTGES2,"largest eigenvalue n. 1 of Burden matrix weighted by polarizability"
SpMax3_Bh(p),PTGES2,"largest eigenvalue n. 3 of Burden matrix weighted by polarizability"
SpMax4_Bh(m),PTGES2,"largest eigenvalue n. 4 of Burden matrix weighted by mass"
SpMax4_Bh(p),PTGES2,"largest eigenvalue n. 4 of Burden matrix weighted by polarizability"
SpMax5_Bh(m),PTGES2,"largest eigenvalue n. 5 of Burden matrix weighted by mass"
SpMin2_Bh(i),PTGES2,"smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential"
TI2_L,PTGES2,"second Mohar index from Laplace matrix"
VE1_B(e),PTGES2,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity"
VE2sign_G,PTGES2,"average coefficient of the last eigenvector from geometrical matrix"
VE3sign_Dt,PTGES2,"logarithmic coefficient sum of the last eigenvector from detour matrix"
VE3sign_G,PTGES2,"logarithmic coefficient sum of the last eigenvector from geometrical matrix"
X2Av,PTGES2,"average valence connectivity index of order 2"
CATS2D_07_AL,RIPK1,"CATS2D Acceptor-Lipophilic at lag 07"
CATS3D_08_AL,RIPK1,"CATS3D Acceptor-Lipophilic BIN 08 (8.000 - 9.000 Å)"
CATS3D_12_AL,RIPK1,"CATS3D Acceptor-Lipophilic BIN 12 (12.000 - 13.000 Å)"
DISPm,RIPK1,"displacement value / weighted by mass"
Dp,RIPK1,"D total accessibility index / weighted by polarizability"
G(O..O),RIPK1,"sum of geometrical distances between O..O"
GATS1s,RIPK1,"Geary autocorrelation of lag 1 weighted by I-state"
GATS4e,RIPK1,"Geary autocorrelation of lag 4 weighted by Sanderson electronegativity"
GATS4i,RIPK1,"Geary autocorrelation of lag 4 weighted by ionization potential"
GATS5v,RIPK1,"Geary autocorrelation of lag 5 weighted by van der Waals volume"
GATS6m,RIPK1,"Geary autocorrelation of lag 6 weighted by mass"
GATS8m,RIPK1,"Geary autocorrelation of lag 8 weighted by mass"
HATS3p,RIPK1,"leverage-weighted autocorrelation of lag 3 / weighted by polarizability"
J_D/Dt,RIPK1,"Balaban-like index from distance/detour matrix"
MATS1m,RIPK1,"Moran autocorrelation of lag 1 weighted by mass"
MATS3m,RIPK1,"Moran autocorrelation of lag 3 weighted by mass"
MATS3s,RIPK1,"Moran autocorrelation of lag 3 weighted by I-state"
MATS4m,RIPK1,"Moran autocorrelation of lag 4 weighted by mass"
MATS4s,RIPK1,"Moran autocorrelation of lag 4 weighted by I-state"
MATS5i,RIPK1,"Moran autocorrelation of lag 5 weighted by ionization potential"
MATS6e,RIPK1,"Moran autocorrelation of lag 6 weighted by Sanderson electronegativity"
MATS6i,RIPK1,"Moran autocorrelation of lag 6 weighted by ionization potential"
MATS6p,RIPK1,"Moran autocorrelation of lag 6 weighted by polarizability"
MATS8s,RIPK1,"Moran autocorrelation of lag 8 weighted by I-state"
MAXDP,RIPK1,"maximal electrotopological positive variation"
Mor11e,RIPK1,"signal 11 / weighted by Sanderson electronegativity"
Mor18i,RIPK1,"signal 18 / weighted by ionization potential"
Mor29m,RIPK1,"signal 29 / weighted by mass"
P_VSA_LogP_2,RIPK1,"P_VSA-like on LogP, bin 2"
P_VSA_LogP_4,RIPK1,"P_VSA-like on LogP, bin 4"
P_VSA_LogP_6,RIPK1,"P_VSA-like on LogP, bin 6"
R3e,RIPK1,"R autocorrelation of lag 3 / weighted by Sanderson electronegativity"
R4m+,RIPK1,"R maximal autocorrelation of lag 4 / weighted by mass"
R4p+,RIPK1,"R maximal autocorrelation of lag 4 / weighted by polarizability"
R6e,RIPK1,"R autocorrelation of lag 6 / weighted by Sanderson electronegativity"
R7s+,RIPK1,"R maximal autocorrelation of lag 7 / weighted by I-state"
RDF040s,RIPK1,"Radial Distribution Function - 040 / weighted by I-state"
rGes,RIPK1,"Relative number of symmetry classes (based on electrotopological state)"
SpDiam_AEA(ri),RIPK1,"spectral diameter from augmented edge adjacency mat. weighted by resonance integral"
SpMaxA_D/Dt,RIPK1,"normalized leading eigenvalue from distance/detour matrix"
VE1_B(p),RIPK1,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability"
VE1sign_B(e),RIPK1,"coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity"
VE1sign_B(p),RIPK1,"coefficient sum of the last eigenvector from Burden matrix weighted by polarizability"
VE2_X,RIPK1,"average coefficient of the last eigenvector (absolute values) from chi matrix"
VE2sign_RG,RIPK1,"average coefficient of the last eigenvector from reciprocal squared geometrical matrix"
VE3sign_A,RIPK1,"logarithmic coefficient sum of the last eigenvector from adjacency matrix"
VE3sign_B(m),RIPK1,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by mass"
VE3sign_B(p),RIPK1,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by polarizability"
VE3sign_Dz(v),RIPK1,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume"
VE3sign_RG,RIPK1,"logarithmic coefficient sum of the last eigenvector from reciprocal squared geometrical matrix"
BLTA96,SIGMAR1,"Verhaar Algae base-line toxicity from MLOGP (mmol/l)"
CATS2D_03_AA,SIGMAR1,"CATS2D Acceptor-Acceptor at lag 03"
Chi1_EA(dm),SIGMAR1,"connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment"
Eig01_AEA(dm),SIGMAR1,"eigenvalue n. 1 from augmented edge adjacency mat. weighted by dipole moment"
Eig02_AEA(dm),SIGMAR1,"eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment"
Eig03_AEA(dm),SIGMAR1,"eigenvalue n. 3 from augmented edge adjacency mat. weighted by dipole moment"
Eta_alpha_A,SIGMAR1,"eta average core count"
Eta_sh_y,SIGMAR1,"eta y shape index"
F03[C-N],SIGMAR1,"Frequency of C - N at topological distance 3"
F06[C-N],SIGMAR1,"Frequency of C - N at topological distance 6"
F10[C-C],SIGMAR1,"Frequency of C - C at topological distance 10"
G(O..O),SIGMAR1,"sum of geometrical distances between O..O"
GATS3s,SIGMAR1,"Geary autocorrelation of lag 3 weighted by I-state"
GGI8,SIGMAR1,"topological charge index of order 8"
H-053,SIGMAR1,"H attached to C0sp3 with 2X attached to next C"
J_D/Dt,SIGMAR1,"Balaban-like index from distance/detour matrix"
JGI10,SIGMAR1,"mean topological charge index of order 10"
JGI6,SIGMAR1,"mean topological charge index of order 6"
MATS1e,SIGMAR1,"Moran autocorrelation of lag 1 weighted by Sanderson electronegativity"
MATS1i,SIGMAR1,"Moran autocorrelation of lag 1 weighted by ionization potential"
MATS4e,SIGMAR1,"Moran autocorrelation of lag 4 weighted by Sanderson electronegativity"
Mor05s,SIGMAR1,"signal 05 / weighted by I-state"
Mor31s,SIGMAR1,"signal 31 / weighted by I-state"
N-068,SIGMAR1,"Al3-N"
N-071,SIGMAR1,"Ar-NAl2"
P_VSA_e_3,SIGMAR1,"P_VSA-like on Sanderson electronegativity, bin 3"
P_VSA_i_4,SIGMAR1,"P_VSA-like on ionization potential, bin 4"
P_VSA_LogP_4,SIGMAR1,"P_VSA-like on LogP, bin 4"
R1i,SIGMAR1,"R autocorrelation of lag 1 / weighted by ionization potential"
R3p,SIGMAR1,"R autocorrelation of lag 3 / weighted by polarizability"
R4e,SIGMAR1,"R autocorrelation of lag 4 / weighted by Sanderson electronegativity"
rGes,SIGMAR1,"Relative number of symmetry classes (based on electrotopological state)"
SaasC,SIGMAR1,"Sum of aasC E-states"
SHED_DA,SIGMAR1,"SHED Donor-Acceptor"
SHED_LL,SIGMAR1,"SHED Lipophilic-Lipophilic"
SpMax2_Bh(m),SIGMAR1,"largest eigenvalue n. 2 of Burden matrix weighted by mass"
SpMax3_Bh(m),SIGMAR1,"largest eigenvalue n. 3 of Burden matrix weighted by mass"
SpMin3_Bh(s),SIGMAR1,"smallest eigenvalue n. 3 of Burden matrix weighted by I-state"
SpMin5_Bh(s),SIGMAR1,"smallest eigenvalue n. 5 of Burden matrix weighted by I-state"
SssNH,SIGMAR1,"Sum of ssNH E-states"
T(N..O),SIGMAR1,"sum of topological distances between N..O"
TDB01u,SIGMAR1,"3D Topological distance based descriptors - lag 1 unweighted"
TDB10m,SIGMAR1,"3D Topological distance based descriptors - lag 10 weighted by mass"
TPSA(Tot),SIGMAR1,"topological polar surface area using N,O,S,P polar contributions"
VE1_H2,SIGMAR1,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix"
VE1sign_A,SIGMAR1,"coefficient sum of the last eigenvector from adjacency matrix"
VE1sign_Dz(m),SIGMAR1,"coefficient sum of the last eigenvector from Barysz matrix weighted by mass"
VE2_D/Dt,SIGMAR1,"average coefficient of the last eigenvector (absolute values) from distance/detour matrix"
VE3sign_Dz(v),SIGMAR1,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume"
X5Av,SIGMAR1,"average valence connectivity index of order 5"
C-002,TBK1,"CH2R2"
C-029,TBK1,"R:CX:X"
CATS2D_08_AP,TBK1,"CATS2D Acceptor-Positive at lag 08"
CATS3D_07_AP,TBK1,"CATS3D Acceptor-Positive BIN 07 (7.000 - 8.000 Å)"
CATS3D_10_DL,TBK1,"CATS3D Donor-Lipophilic BIN 10 (10.000 - 11.000 Å)"
ChiA_X,TBK1,"average Randic-like index from chi matrix"
E1u,TBK1,"1st component accessibility directional WHIM index / unweighted"
Eig01_AEA(dm),TBK1,"eigenvalue n. 1 from augmented edge adjacency mat. weighted by dipole moment"
Eig01_EA(ri),TBK1,"eigenvalue n. 1 from edge adjacency mat. weighted by resonance integral"
Eig03_EA(bo),TBK1,"eigenvalue n. 3 from edge adjacency mat. weighted by bond order"
F08[C-O],TBK1,"Frequency of C - O at topological distance 8"
GATS1i,TBK1,"Geary autocorrelation of lag 1 weighted by ionization potential"
GATS4m,TBK1,"Geary autocorrelation of lag 4 weighted by mass"
GATS6e,TBK1,"Geary autocorrelation of lag 6 weighted by Sanderson electronegativity"
H6s,TBK1,"H autocorrelation of lag 6 / weighted by I-state"
HATS3i,TBK1,"leverage-weighted autocorrelation of lag 3 / weighted by ionization potential"
HATS4i,TBK1,"leverage-weighted autocorrelation of lag 4 / weighted by ionization potential"
MATS2m,TBK1,"Moran autocorrelation of lag 2 weighted by mass"
MATS4s,TBK1,"Moran autocorrelation of lag 4 weighted by I-state"
max_conj_path,TBK1,"maximum number of atoms that can be in conjugation with each other"
Mor07s,TBK1,"signal 07 / weighted by I-state"
Mor20m,TBK1,"signal 20 / weighted by mass"
Mor32e,TBK1,"signal 32 / weighted by Sanderson electronegativity"
nArCONHR,TBK1,"number of secondary amides (aromatic)"
nArNHR,TBK1,"number of secondary amines (aromatic)"
nCconj,TBK1,"number of non-aromatic conjugated C(sp2)"
P_VSA_LogP_4,TBK1,"P_VSA-like on LogP, bin 4"
P_VSA_ppp_ar,TBK1,"P_VSA-like on potential pharmacophore points, ar - aromatic atoms"
P_VSA_ppp_con,TBK1,"P_VSA-like on potential pharmacophore points, con - conjugated atoms"
R4m+,TBK1,"R maximal autocorrelation of lag 4 / weighted by mass"
R7v,TBK1,"R autocorrelation of lag 7 / weighted by van der Waals volume"
R8s,TBK1,"R autocorrelation of lag 8 / weighted by I-state"
RDF045m,TBK1,"Radial Distribution Function - 045 / weighted by mass"
SdssC,TBK1,"Sum of dssC E-states"
SHED_AP,TBK1,"SHED Acceptor-Positive"
SpDiam_B(p),TBK1,"spectral diameter from Burden matrix weighted by polarizability"
SpMax1_Bh(i),TBK1,"largest eigenvalue n. 1 of Burden matrix weighted by ionization potential"
SpMax2_Bh(e),TBK1,"largest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity"
SpMax2_Bh(p),TBK1,"largest eigenvalue n. 2 of Burden matrix weighted by polarizability"
SpMin1_Bh(i),TBK1,"smallest eigenvalue n. 1 of Burden matrix weighted by ionization potential"
TDB07i,TBK1,"3D Topological distance based descriptors - lag 7 weighted by ionization potential"
VE1_RG,TBK1,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE1sign_B(v),TBK1,"coefficient sum of the last eigenvector from Burden matrix weighted by van der Waals volume"
VE1sign_G,TBK1,"coefficient sum of the last eigenvector from geometrical matrix"
VE3sign_A,TBK1,"logarithmic coefficient sum of the last eigenvector from adjacency matrix"
VE3sign_B(i),TBK1,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by ionization potential"
VE3sign_B(m),TBK1,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by mass"
VE3sign_B(p),TBK1,"logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by polarizability"
VE3sign_G,TBK1,"logarithmic coefficient sum of the last eigenvector from geometrical matrix"
X5Av,TBK1,"average valence connectivity index of order 5"
AROM,VCP,"aromaticity index"
CATS2D_02_DL,VCP,"CATS2D Donor-Lipophilic at lag 02"
CATS2D_07_AP,VCP,"CATS2D Acceptor-Positive at lag 07"
ChiA_X,VCP,"average Randic-like index from chi matrix"
CMBL,VCP,"conjugated maximum bond length"
E1m,VCP,"1st component accessibility directional WHIM index / weighted by mass"
E2e,VCP,"2nd component accessibility directional WHIM index / weighted by Sanderson electronegativity"
Eig03_AEA(bo),VCP,"eigenvalue n. 3 from augmented edge adjacency mat. weighted by bond order"
Eig03_EA(bo),VCP,"eigenvalue n. 3 from edge adjacency mat. weighted by bond order"
Eig04_AEA(ed),VCP,"eigenvalue n. 4 from augmented edge adjacency mat. weighted by edge degree"
Eta_D_epsiD,VCP,"eta measure of hydrogen bond donor atoms"
GATS2i,VCP,"Geary autocorrelation of lag 2 weighted by ionization potential"
GATS3m,VCP,"Geary autocorrelation of lag 3 weighted by mass"
HATS8i,VCP,"leverage-weighted autocorrelation of lag 8 / weighted by ionization potential"
HOMA,VCP,"Harmonic Oscillator Model of Aromaticity index"
JGI3,VCP,"mean topological charge index of order 3"
JGI7,VCP,"mean topological charge index of order 7"
JGI8,VCP,"mean topological charge index of order 8"
MATS5m,VCP,"Moran autocorrelation of lag 5 weighted by mass"
MATS7s,VCP,"Moran autocorrelation of lag 7 weighted by I-state"
MEcc,VCP,"molecular eccentricity"
Mi,VCP,"mean first ionization potential (scaled on Carbon atom)"
Mor09p,VCP,"signal 09 / weighted by polarizability"
Mor11p,VCP,"signal 11 / weighted by polarizability"
Mor20m,VCP,"signal 20 / weighted by mass"
Mor26m,VCP,"signal 26 / weighted by mass"
Mor29v,VCP,"signal 29 / weighted by van der Waals volume"
P_VSA_e_2,VCP,"P_VSA-like on Sanderson electronegativity, bin 2"
P_VSA_LogP_3,VCP,"P_VSA-like on LogP, bin 3"
P_VSA_ppp_con,VCP,"P_VSA-like on potential pharmacophore points, con - conjugated atoms"
R7i+,VCP,"R maximal autocorrelation of lag 7 / weighted by ionization potential"
R7m,VCP,"R autocorrelation of lag 7 / weighted by mass"
RDF040m,VCP,"Radial Distribution Function - 040 / weighted by mass"
RDF040v,VCP,"Radial Distribution Function - 040 / weighted by van der Waals volume"
SHED_DL,VCP,"SHED Donor-Lipophilic"
SpMax_B(p),VCP,"leading eigenvalue from Burden matrix weighted by polarizability"
SpMax2_Bh(m),VCP,"largest eigenvalue n. 2 of Burden matrix weighted by mass"
SpMax3_Bh(p),VCP,"largest eigenvalue n. 3 of Burden matrix weighted by polarizability"
SpMin1_Bh(i),VCP,"smallest eigenvalue n. 1 of Burden matrix weighted by ionization potential"
SpMin2_Bh(s),VCP,"smallest eigenvalue n. 2 of Burden matrix weighted by I-state"
VE1_B(p),VCP,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability"
VE1_B(s),VCP,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State"
VE1_RG,VCP,"coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2_B(s),VCP,"average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by I-State"
VE2_RG,VCP,"average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"
VE2sign_D/Dt,VCP,"average coefficient of the last eigenvector from distance/detour matrix"
VE2sign_Dt,VCP,"average coefficient of the last eigenvector from detour matrix"
VE2sign_Dz(p),VCP,"average coefficient of the last eigenvector from Barysz matrix weighted by polarizability"
VE3sign_Dt,VCP,"logarithmic coefficient sum of the last eigenvector from detour matrix"
VE3sign_Dz(v),VCP,"logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume"
CATS3D_06_DD,ACE2,"CATS3D Donor-Donor BIN 06 (6.000 - 7.000 Å)"
CATS3D_14_LL,ACE2,"CATS3D Lipophilic-Lipophilic BIN 14 (14.000 - 15.000 Å)"
CATS3D_16_LL,ACE2,"CATS3D Lipophilic-Lipophilic BIN 16 (16.000 - 17.000 Å)"
DISPp,ACE2,"displacement value / weighted by polarizability"
Du,ACE2,"D total accessibility index / unweighted"
G3v,ACE2,"3rd component symmetry directional WHIM index / weighted by van der Waals volume"
H5s,ACE2,"H autocorrelation of lag 5 / weighted by I-state"
HATS4e,ACE2,"leverage-weighted autocorrelation of lag 4 / weighted by Sanderson electronegativity"
HATS5m,ACE2,"leverage-weighted autocorrelation of lag 5 / weighted by mass"
L3m,ACE2,"3rd component size directional WHIM index / weighted by mass"
MATS4m,ACE2,"Moran autocorrelation of lag 4 weighted by mass"
MATS8s,ACE2,"Moran autocorrelation of lag 8 weighted by I-state"
Mor02e,ACE2,"signal 02 / weighted by Sanderson electronegativity"
Mor03e,ACE2,"signal 03 / weighted by Sanderson electronegativity"
Mor09e,ACE2,"signal 09 / weighted by Sanderson electronegativity"
Mor09s,ACE2,"signal 09 / weighted by I-state"
Mor10m,ACE2,"signal 10 / weighted by mass"
Mor10s,ACE2,"signal 10 / weighted by I-state"
Mor10v,ACE2,"signal 10 / weighted by van der Waals volume"
Mor11v,ACE2,"signal 11 / weighted by van der Waals volume"
Mor13i,ACE2,"signal 13 / weighted by ionization potential"
Mor13m,ACE2,"signal 13 / weighted by mass"
Mor13s,ACE2,"signal 13 / weighted by I-state"
Mor17m,ACE2,"signal 17 / weighted by mass"
Mor17p,ACE2,"signal 17 / weighted by polarizability"
Mor17u,ACE2,"signal 17 / unweighted"
Mor21m,ACE2,"signal 21 / weighted by mass"
Mor27m,ACE2,"signal 27 / weighted by mass"
QZZp,ACE2,"quadrupole z-component value / weighted by polarizability"
R3p+,ACE2,"R maximal autocorrelation of lag 3 / weighted by polarizability"
R3s,ACE2,"R autocorrelation of lag 3 / weighted by I-state"
R3v+,ACE2,"R maximal autocorrelation of lag 3 / weighted by van der Waals volume"
RDF035p,ACE2,"Radial Distribution Function - 035 / weighted by polarizability"
RDF060m,ACE2,"Radial Distribution Function - 060 / weighted by mass"
RDF060u,ACE2,"Radial Distribution Function - 060 / unweighted"
RDF110p,ACE2,"Radial Distribution Function - 110 / weighted by polarizability"
RDF115p,ACE2,"Radial Distribution Function - 115 / weighted by polarizability"
RDF120e,ACE2,"Radial Distribution Function - 120 / weighted by Sanderson electronegativity"
RDF135i,ACE2,"Radial Distribution Function - 135 / weighted by ionization potential"
RDF135p,ACE2,"Radial Distribution Function - 135 / weighted by polarizability"
SPH,ACE2,"spherosity"
SpMAD_EA(dm),ACE2,"spectral mean absolute deviation from edge adjacency mat. weighted by dipole moment"
SpMax6_Bh(s),ACE2,"largest eigenvalue n. 6 of Burden matrix weighted by I-state"
TDB06e,ACE2,"3D Topological distance based descriptors - lag 6 weighted by Sanderson electronegativity"
TDB06i,ACE2,"3D Topological distance based descriptors - lag 6 weighted by ionization potential"
TDB07v,ACE2,"3D Topological distance based descriptors - lag 7 weighted by van der Waals volume"
VE1_B(e),ACE2,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity"
VE1_B(m),ACE2,"coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by mass"
VE1sign_B(e),ACE2,"coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity"
VE3_RG,ACE2,"logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix"