Table 2: Molecular descriptors showing degeneracy.
Compound |
Sz |
W |
1χ (=B) |
J |
log(RB) |
L2 |
1 |
20 |
20 |
2.41 |
2.19 |
5.66 |
1.09 |
2 |
20 |
20 |
2.41 |
2.19 |
5.66 |
2.17 |
3 |
9 |
9 |
1.73 |
2.32 |
2.08 |
0.65 |
4 |
16 |
16 |
2.00 |
3.02 |
4.16 |
2.27 |
5 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
6 |
10 |
10 |
1.91 |
1.97 |
2.48 |
0.37 |
7 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
8 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
9 |
20 |
20 |
2.41 |
2.19 |
5.66 |
0.72 |
10 |
9 |
9 |
1.73 |
2.32 |
2.08 |
1.40 |
11 |
18 |
18 |
2.27 |
2.54 |
4.97 |
2.14 |
12 |
32 |
32 |
2.77 |
2.63 |
9.53 |
2.57 |
13 |
32 |
32 |
2.77 |
2.63 |
9.53 |
2.83 |
14 |
174 |
123 |
4.98 |
2.40 |
39.59 |
20.97 |
15 |
20 |
20 |
2.41 |
2.19 |
5.66 |
0.64 |
16 |
18 |
18 |
2.27 |
2.54 |
4.97 |
1.64 |
17 |
32 |
32 |
2.77 |
2.63 |
9.53 |
1.92 |
18 |
52 |
52 |
3.27 |
2.68 |
15.93 |
1.59 |
19 |
79 |
79 |
3.77 |
2.72 |
24.30 |
2.09 |
20 |
71 |
71 |
3.66 |
3.10 |
22.29 |
4.24 |
21 |
114 |
114 |
4.27 |
2.75 |
34.77 |
2.59 |
22 |
50 |
50 |
3.31 |
2.83 |
15.42 |
2.58 |
23 |
76 |
76 |
3.81 |
2.86 |
23.61 |
3.02 |
24 |
110 |
110 |
4.31 |
2.88 |
33.93 |
3.52 |
25 |
200 |
200 |
5.31 |
3.02 |
60.33 |
4.47 |
26 |
71 |
71 |
3.66 |
3.10 |
22.29 |
4.46 |
27 |
424 |
424 |
6.91 |
3.84 |
128.67 |
8.26 |
28 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
29 |
9 |
9 |
1.73 |
2.32 |
2.08 |
1.17 |
30 |
143 |
143 |
4.68 |
3.13 |
44.24 |
2.81 |
31 |
98 |
98 |
4.22 |
3.32 |
31.06 |
2.61 |
32 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
33 |
10 |
10 |
1.91 |
1.97 |
2.48 |
0.00 |
34 |
20 |
20 |
2.41 |
2.19 |
5.66 |
0.49 |
35 |
18 |
18 |
2.27 |
2.54 |
4.97 |
1.33 |
36 |
35 |
35 |
2.91 |
2.34 |
10.45 |
0.99 |
37 |
32 |
32 |
2.77 |
2.63 |
9.53 |
2.38 |
38 |
28 |
28 |
2.56 |
3.17 |
8.15 |
4.96 |
39 |
29 |
29 |
2.84 |
2.09 |
8.15 |
2.90 |
40 |
44 |
44 |
3.12 |
3.36 |
13.52 |
5.83 |
41 |
165 |
165 |
4.91 |
2.65 |
48.96 |
2.99 |
42 |
291 |
191 |
5.65 |
2.50 |
61.54 |
11.58 |
43 |
35 |
35 |
2.91 |
2.34 |
10.45 |
0.40 |
44 |
10 |
10 |
1.91 |
1.97 |
2.48 |
0.00 |
45 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
46 |
166 |
166 |
5.18 |
3.79 |
53.17 |
5.55 |
47 |
54 |
27 |
3.00 |
2.00 |
7.45 |
2.83 |
48 |
110 |
62 |
3.79 |
2.19 |
19.00 |
6.96 |
49 |
243 |
109 |
4.97 |
1.93 |
34.42 |
9.42 |
50 |
677 |
271 |
6.95 |
1.48 |
86.81 |
16.06 |
51 |
109 |
64 |
3.93 |
2.13 |
19.70 |
4.85 |
52 |
192 |
121 |
4.86 |
2.25 |
38.34 |
7.09 |
53 |
200 |
125 |
4.86 |
2.17 |
39.08 |
7.11 |
54 |
142 |
88 |
4.30 |
2.23 |
27.66 |
6.93 |
55 |
142 |
88 |
4.30 |
2.23 |
27.66 |
4.57 |
56 |
142 |
88 |
4.30 |
2.23 |
27.66 |
6.75 |
57 |
505 |
307 |
6.88 |
1.82 |
95.86 |
10.12 |
58 |
498 |
399 |
6.93 |
1.82 |
113.75 |
10.38 |
59 |
228 |
156 |
5.22 |
2.32 |
49.70 |
6.76 |
60 |
360 |
250 |
6.15 |
2.41 |
79.22 |
8.90 |
61 |
445 |
316 |
6.65 |
2.39 |
98.64 |
9.18 |
62 |
109 |
64 |
3.93 |
2.13 |
19.70 |
4.44 |
63 |
142 |
86 |
4.34 |
2.30 |
27.15 |
6.63 |
64 |
146 |
88 |
4.33 |
2.23 |
27.66 |
6.49 |
65 |
150 |
90 |
4.33 |
2.18 |
28.07 |
6.52 |
66 |
366 |
244 |
6.19 |
2.50 |
77.90 |
9.13 |
67 |
372 |
252 |
6.10 |
2.40 |
78.98 |
14.03 |
68 |
184 |
117 |
4.88 |
2.34 |
37.42 |
6.65 |
69 |
184 |
117 |
4.88 |
2.34 |
37.42 |
6.13 |
70 |
192 |
121 |
4.86 |
2.25 |
38.34 |
6.02 |
71 |
200 |
125 |
4.86 |
2.17 |
39.08 |
6.05 |
72 |
303 |
198 |
5.81 |
2.41 |
63.20 |
9.16 |
73 |
376 |
254 |
6.30 |
2.39 |
80.42 |
9.72 |
74 |
340 |
250 |
6.13 |
2.40 |
79.22 |
6.59 |
75 |
308 |
144 |
5.36 |
1.93 |
45.79 |
10.04 |
76 |
185 |
106 |
4.87 |
2.01 |
33.51 |
10.00 |
77 |
248 |
147 |
5.40 |
1.91 |
46.48 |
10.04 |
78 |
54 |
27 |
3.00 |
2.00 |
7.45 |
2.61 |
79 |
243 |
109 |
4.97 |
1.93 |
34.42 |
9.03 |
80 |
414 |
284 |
6.70 |
2.00 |
90.72 |
13.69 |
81 |
423 |
258 |
6.54 |
2.23 |
84.41 |
15.56 |
82 |
2224 |
940 |
11.20 |
1.62 |
297.68 |
34.00 |
83 |
340 |
250 |
6.13 |
2.40 |
79.22 |
6.53 |
84 |
29 |
29 |
2.64 |
2.99 |
8.55 |
1.17 |
85 |
70 |
70 |
3.68 |
3.17 |
22.00 |
1.42 |
86 |
323 |
242 |
5.93 |
1.91 |
72.37 |
11.21 |
87 |
187 |
121 |
4.84 |
2.25 |
38.34 |
5.72 |
88 |
65 |
65 |
3.55 |
3.46 |
20.57 |
0.97 |
89 |
98 |
98 |
4.22 |
3.32 |
31.06 |
2.61 |
90 |
135 |
135 |
4.72 |
3.38 |
42.58 |
3.08 |
91 |
168 |
168 |
5.13 |
3.70 |
53.44 |
4.96 |
92 |
219 |
219 |
5.63 |
3.73 |
68.83 |
5.49 |
93 |
4 |
4 |
1.41 |
1.63 |
0.69 |
0.00 |
94 |
10 |
10 |
1.91 |
21.97 |
2.48 |
0.00 |
95 |
20 |
20 |
2.41 |
2.19 |
5.66 |
0.49 |
96 |
35 |
35 |
2.91 |
2.34 |
10.45 |
0.99 |
97 |
56 |
56 |
3.41 |
2.45 |
17.03 |
1.49 |
98 |
84 |
84 |
3.91 |
2.53 |
25.55 |
1.99 |
99 |
120 |
120 |
4.41 |
2.60 |
36.16 |
2.49 |
100 |
165 |
165 |
4.91 |
2.65 |
48.96 |
2.99 |
101 |
220 |
220 |
5.41 |
2.69 |
64.07 |
3.49 |
102 |
286 |
286 |
5.91 |
0.73 |
81.57 |
3.99 |
103 |
364 |
364 |
6.41 |
2.76 |
101.56 |
4.49 |
104 |
455 |
455 |
6.91 |
2.78 |
124.11 |
4.99 |
105 |
31 |
31 |
2.81 |
2.75 |
9.25 |
2.11 |
106 |
50 |
50 |
3.31 |
2.83 |
15.42 |
2.55 |
107 |
76 |
76 |
3.81 |
2.86 |
23.61 |
3.06 |
108 |
110 |
110 |
4.31 |
2.88 |
33.93 |
3.56 |
109 |
153 |
153 |
4.81 |
2.89 |
46.48 |
4.06 |
110 |
109 |
64 |
3.93 |
2.13 |
19.70 |
4.63 |
111 |
121 |
88 |
4.43 |
2.18 |
27.78 |
5.13 |
112 |
217 |
121 |
4.93 |
2.16 |
38.52 |
5.63 |
113 |
381 |
206 |
5.93 |
2.17 |
65.61 |
6.63 |
114 |
120 |
120 |
4.41 |
2.60 |
36.16 |
1.89 |
115 |
165 |
165 |
4.91 |
2.65 |
48.96 |
2.39 |
116 |
220 |
220 |
5.41 |
2.69 |
64.07 |
2.89 |
117 |
286 |
286 |
5.91 |
2.73 |
81.57 |
3.39 |
118 |
364 |
364 |
6.41 |
2.76 |
101.56 |
3.89 |
119 |
455 |
455 |
6.91 |
2.78 |
124.11 |
4.39 |
120 |
560 |
560 |
7.41 |
2.81 |
149.30 |
4.89 |
121 |
75 |
75 |
3.81 |
2.92 |
23.39 |
2.76 |
122 |
228 |
156 |
5.22 |
2.32 |
49.70 |
6.65 |
123 |
148 |
94 |
4.43 |
2.08 |
29.27 |
5.40 |