No.
2
Table S1
3
4
Full factorial experiment design table
5
6
2'
3'
4'
5'
1
1
1
1
1
1
0
1
1
2
0
0
1
0
0
0
0
3
1
0
1
1
1
0
4
0
0
0
1
1
5
0
1
0
0
6
0
0
1
7
0
1
8
1
9
6'
PCB
1
0
205
0
0
0
3
1
0
0
0
108
1
0
1
1
1
131
1
1
1
1
1
0
141
0
0
1
1
1
0
1
115
0
0
0
1
0
0
0
0
6
0
0
0
0
1
1
1
1
1
142
0
1
1
0
1
0
1
0
0
0
67
10
1
0
1
1
1
0
0
1
0
0
115
11
1
0
1
0
1
0
1
0
1
1
148
12
0
0
1
0
1
1
1
1
1
1
181
13
0
1
0
1
0
0
0
0
1
0
36
14
0
1
1
0
1
1
0
1
0
1
154
15
1
0
0
0
0
0
0
0
1
0
6
16
1
0
0
0
0
0
1
1
1
0
76
17
0
1
0
1
1
0
0
0
0
0
23
18
0
1
1
1
0
0
1
0
0
1
124
19
0
1
1
0
0
1
0
1
1
1
158
20
1
1
1
0
0
0
1
1
1
1
170
21
0
1
1
1
1
0
1
0
1
1
172
22
0
0
1
0
1
0
0
0
1
0
25
23
1
0
0
0
1
1
0
0
0
1
54
24
1
1
0
0
1
1
1
0
1
1
179
25
1
1
0
0
0
0
1
0
0
0
20
26
1
1
0
1
1
0
1
0
0
1
151
27
1
1
0
1
0
0
0
1
1
1
130
28
0
0
1
1
0
0
1
1
1
1
157
29
1
1
1
1
0
1
1
1
0
1
196
30
1
1
1
0
0
0
0
0
1
1
82
31
0
0
0
0
1
0
0
1
0
1
17
32
0
1
0
0
1
1
0
0
1
0
52
33
0
0
1
0
0
0
1
1
0
0
37
34
0
0
0
1
1
0
1
0
1
0
58
S1
35
1
0
1
0
1
0
0
1
1
1
150
36
0
1
1
1
1
1
0
1
1
0
180
37
1
1
0
1
0
0
1
0
1
1
133
38
1
0
0
1
1
1
1
1
1
0
172
39
1
0
1
1
0
0
1
0
1
0
120
40
1
0
0
1
1
0
1
1
1
1
174
41
0
0
0
0
0
0
0
1
1
1
21
42
0
0
0
0
0
1
1
0
1
0
23
43
1
1
0
0
1
0
1
0
1
0
113
44
1
1
1
1
0
1
0
0
0
1
143
45
0
1
0
1
0
1
1
1
1
1
192
46
1
0
0
0
0
1
0
0
1
1
25
47
1
1
1
0
0
1
1
1
1
0
170
48
1
1
1
0
1
0
1
1
0
1
183
49
1
1
0
0
0
1
0
1
0
1
98
50
0
1
1
0
0
0
0
1
1
0
77
51
0
1
1
0
0
1
1
0
1
1
163
52
0
1
0
0
0
1
1
1
0
0
55
53
0
0
1
1
0
0
0
0
1
1
56
54
1
1
0
1
1
1
0
1
0
0
147
55
0
1
0
1
1
1
0
0
0
1
94
56
0
1
0
0
1
0
1
1
1
1
141
57
1
1
0
1
0
1
0
1
1
0
133
58
1
1
1
1
0
0
0
0
0
0
61
59
0
1
1
1
1
0
0
1
1
1
170
60
1
1
0
1
1
1
1
0
0
0
134
61
0
0
1
0
1
1
0
0
1
1
99
62
1
1
1
1
1
1
1
1
1
1
209
63
1
0
0
0
1
0
0
0
0
0
10
64
0
0
1
1
1
0
0
0
0
1
41
65
1
1
1
1
0
0
1
1
0
0
156
66
1
0
0
1
0
0
0
0
0
1
18
67
0
0
0
1
0
0
1
0
0
0
11
68
1
0
1
1
0
1
0
1
1
1
183
69
0
0
1
1
0
1
1
1
1
0
156
70
0
0
0
1
0
1
1
0
0
1
59
S2
71
0
0
0
1
0
0
0
1
0
0
8
72
0
0
0
0
0
0
1
0
1
1
23
73
1
1
1
0
0
1
0
0
1
0
87
74
0
0
1
1
1
0
1
1
0
1
167
75
0
0
0
0
0
1
0
1
1
0
29
76
1
1
0
1
1
0
0
1
0
1
147
77
1
1
1
1
1
0
0
0
1
0
160
78
1
0
0
0
1
1
1
1
0
1
145
79
1
0
0
1
0
0
1
1
0
1
101
80
0
0
0
0
1
1
1
0
0
0
16
81
0
1
0
1
0
1
0
0
1
1
113
82
0
0
1
0
1
0
1
1
1
0
123
83
1
0
1
0
1
1
0
1
1
0
154
84
1
0
0
1
0
1
1
1
0
0
92
85
1
0
1
0
0
1
0
1
0
0
47
86
0
0
0
0
1
0
1
0
0
1
18
87
1
1
0
0
1
0
0
1
1
0
110
88
0
1
0
0
1
0
0
0
1
1
44
89
0
0
0
1
0
1
0
1
0
1
69
90
0
1
1
1
0
1
0
1
0
0
123
91
0
1
1
1
1
1
1
0
1
0
172
92
0
1
1
0
1
1
1
0
0
1
149
93
0
1
1
0
1
0
0
1
0
0
74
94
0
1
1
1
0
0
0
1
0
1
123
95
1
1
1
0
1
0
0
0
0
1
88
96
1
1
1
0
1
1
1
1
0
0
171
97
0
0
0
0
1
1
0
1
0
0
17
98
0
1
0
1
0
0
1
1
1
0
127
99
0
0
1
0
0
1
0
0
0
1
32
100
0
0
0
1
1
0
0
1
1
0
56
101
1
0
0
1
1
0
0
0
1
1
84
102
1
1
0
0
0
1
1
0
0
1
84
103
1
0
1
0
0
0
0
1
0
1
47
104
0
1
1
0
0
0
1
0
1
0
79
105
0
0
1
1
1
1
0
0
0
0
41
106
1
0
1
1
1
1
0
1
0
1
184
S3
107
1
1
0
0
0
0
0
1
0
0
22
108
1
0
0
1
1
1
0
0
1
0
95
109
1
0
1
0
0
1
1
0
0
0
42
110
1
0
1
1
1
1
1
0
0
1
176
111
1
0
1
0
1
1
1
0
1
0
148
112
0
1
0
0
0
0
1
1
0
1
67
113
1
1
1
1
1
1
0
0
1
1
200
114
0
0
1
1
1
1
1
1
0
0
128
115
0
1
1
1
0
1
1
0
0
0
122
116
0
1
0
0
0
0
0
0
0
1
6
117
1
1
1
0
1
1
0
0
0
0
88
118
1
0
1
1
0
1
1
0
1
1
187
119
0
1
0
1
1
1
1
1
0
1
175
120
1
1
0
0
1
1
0
1
1
1
176
121
0
0
1
1
0
1
0
0
1
0
70
122
0
1
0
1
1
0
1
1
0
0
109
123
1
1
0
1
0
1
1
0
1
0
133
124
1
0
0
1
0
1
0
0
0
0
18
125
0
0
0
1
1
1
1
0
1
1
134
126
1
0
1
0
0
0
1
0
0
1
49
127
1
0
0
0
1
0
1
1
0
0
71
128
1
0
1
1
0
0
0
1
1
0
118
Table S2
Results of the Y-randomization test for established QSAR model
Iteration
R2
R2cv
1
0.035
0.000
2
0.039
0.000
3
0.044
0.000
4
0.053
0.000
5
0.027
0.000
6
0.066
0.000
7
0.039
0.000
8
0.043
0.000
9
0.059
0.000
10
0.064
0.000
Average
0.047
0.000
S4