Table 1S. Structures of 302 Proposed Compounds

Table 1s. Structures of 302 proposed compounds.

Ar / n=1 / n=2 / n=1 / n=2
Furan-2-yl / 1 / 2 / 31 / 32
Thiophen-2-yl / 3 / 4 / 33 / 34
5-Nitrofuran-2-yl / 5 / 6 / 35 / 36
Phenyl / 7 / 8 / 37 / 38
1-Methyl-5-nitro-imidazole-2-yl / 9 / 10 / 39 / 40
2-Chlorophenyl / 11 / 12 / 41 / 42
3-Chlorophenyl / 13 / 14 / 43 / 44
4-Chlorophenyl / 15 / 16 / 45 / 46
2-Methylphenyl / 17 / 18 / 47 / 48
3-Methylphenyl / 19 / 20 / 49 / 50
4-Methylphenyl / 21 / 22 / 51 / 52
2-Methoxyphenyl / 23 / 24 / 53 / 54
3-Methoxyphenyl / 25 / 26 / 55 / 56
4-Methoxyphenyl / 27 / 28 / 57 / 58
5-Nitrothiophen / 29 / 30 / 59 / 60

Table 1s. Structures of 302 proposed compounds, continued.

Ar (X) / R1=CH3 / R1=C2H5
Furan-2-yl / 61 / 81
Thiophen-2-yl / 62 / 82
5-Nitrofuran-2-yl / 63 / 83
Phenyl / 64 / 84
1-Methyl-5-nitroimidazole-2-yl / 65 / 85
2-Chlorophenyl / 66 / 86
3-Chlorophenyl / 67 / 87
4-Chlorophenyl / 68 / 88
2-Methylphenyl / 69 / 89
3-Methylphenyl / 70 / 90
4-Methylphenyl / 71 / 91
2-Methoxyphenyl / 72 / 92
3-Methoxyphenyl / 73 / 93
4-Methoxyphenyl / 74 / 94
NH2 / 75 / 95
NH2-CS-NH / 76 / 96
OH / 77 / 97
Phenyl-NH / 78 / 98
2,4-Ninitro phenyl-NH / 79 / 99
5-Nitrothiophen / 80 / 100

Table 1s. Structures of 302 proposed compounds, continued.

R2 / R1=CH3 / R1=C2H5
CH3 / 101 / 115
C2H5 / 102 / 116
C3H7 / 103 / 117
C4H9 / 104 / 118
C5H11 / 105 / 119
C6H13 / 106 / 120
CH2OH / 107 / 121
C2H4OH / 108 / 122
C3H6OH / 109 / 123
C5H10OH / 110 / 124
CH2COOH / 111 / 125
C2H4COOH / 112 / 126
C3H6COOH / 113 / 127
C4H8COOH / 114 / 128

Table 1s. Structures of 302 proposed compounds, continued.

R2 / R1=CH3 / R1=C2H5
ortho-CH3 / 129 / 141
metha-CH3 / 130 / 142
para-CH3 / 131 / 143
ortho-Cl / 132 / 144
metha-Cl / 133 / 145
para-Cl / 134 / 146
ortho-OH / 135 / 147
metha-OH / 136 / 148
para-OH / 137 / 149
ortho-COOH / 138 / 150
metha-COOH / 139 / 151
para-COOH / 140 / 152
Ar (R) / ortho / metha / para
Furan-2-yl / 153 / 154 / 155
Thiophen-2-yl / 156 / 157 / 158
5-Nitrofuran-2-yl / 159 / 160 / 161
Phenyl / 162 / 163 / 164
1-Methyl-5-nitroimidazole-2-yl / 165 / 166 / 167
2-Chlorophenyl / 168 / 169 / 170
3-Chlorophenyl / 171 / 172 / 173
4-Chlorophenyl / 174 / 175 / 176
2-Methylphenyl / 177 / 178 / 179
3-Methylphenyl / 180 / 181 / 182
4-Methylphenyl / 183 / 184 / 185
2-Methoxyphenyl / 186 / 187 / 188
3-Methoxyphenyl / 189 / 190 / 191
4-Methoxyphenyl / 192 / 193 / 194
5-Nitrothiophen / 195 / 196 / 197
3-Bromophenyl / 198 / 199 / 200
4-Bromophenyl / 201 / 202 / 203
3-Nitrophenyl / 204 / 205 / 206
4-Nitrophenyl / 207 / 208 / 209
1-Methyl-2-methylthio imidazol-5-yl / 210 / 211 / 212
Phenylvinyl / 213 / 214 / 215
N,N-Dimethyl aminophenyl / 216 / 217 / 218
2-Hydroxyphenyl / 219 / 220 / 221
CH3 / 222 / 223 / 224
CH3CH2 / 225 / 226 / 227

Table 1s. Structures of 302 proposed compounds, continued.

Table 1s. Structures of 302 proposed compounds, continued.

Ar (R) / ortho / metha / para
Furan-2-yl / 228 / 229 / 230
Thiophen-2-yl / 231 / 232 / 233
5-Nitrofuran-2-yl / 234 / 235 / 236
Phenyl / 237 / 238 / 239
1-Methyl-5-nitroimidazole-2-yl / 240 / 241 / 242
2-Chlorophenyl / 243 / 244 / 245
3-Chlorophenyl / 246 / 247 / 248
4-Chlorophenyl / 249 / 250 / 251
2-Methylphenyl / 252 / 253 / 254
3-Methylphenyl / 255 / 256 / 257
4-Methylphenyl / 258 / 259 / 260
2-Methoxyphenyl / 261 / 262 / 263
3-Methoxyphenyl / 264 / 265 / 266
4-Methoxyphenyl / 267 / 268 / 269
5-Nitrothiophen / 270 / 271 / 272
3-Bromophenyl / 273 / 274 / 275
4-Bromophenyl / 276 / 277 / 278
3-Nitrophenyl / 279 / 280 / 281
4-Nitrophenyl / 282 / 283 / 284
1-Methyl-2-methylthio imidazol-5-yl / 285 / 286 / 287
Phenylvinyl / 288 / 289 / 290
N,N-Dimethyl aminophenyl / 291 / 292 / 293
2-Hydroxyphenyl / 294 / 295 / 296
CH3 / 297 / 298 / 299
CH3CH2 / 300 / 301 / 302

Table 2s. Predicted classes of 302 proposed compounds.

No. / GA-PLS / CP-ANN / No. / GA-PLS / CP-ANN / No. / GA-PLS / CP-ANN
1 / 3 / 3 / 102 / 1 / 1 / 203 / 3 / 2
2 / 3 / 3 / 103 / 1 / 1 / 204 / 2 / 3
3 / 3 / 3 / 104 / 1 / 1 / 205(5s) / 2 / 2
4 / 3 / 3 / 105 / 1 / 1 / 206 / 2 / 2
5 / 3 / 3 / 106 / 1 / 1 / 207 / 1 / 1
6 / 3 / 3 / 107 / 3 / 3 / 208(5e) / 1 / 1
7 / 3 / 3 / 108 / 3 / 3 / 209 / 1 / 2
8 / 3 / 3 / 109 / 3 / 3 / 210 / 3 / 2
9 / 3 / 3 / 110 / 3 / 3 / 211(5k) / 2 / 2
10 / 3 / 3 / 111 / 3 / 3 / 212 / 2 / 2
11 / 3 / 3 / 112 / 3 / 3 / 213 / 3 / 3
12 / 3 / 3 / 113 / 3 / 3 / 214(5l) / 3 / 3
13 / 3 / 3 / 114 / 3 / 3 / 215 / 3 / 2
14 / 3 / 3 / 115 / 3 / 3 / 216 / 2 / 2
15 / 3 / 3 / 116 / 3 / 3 / 217(5m) / 2 / 2
16 / 3 / 3 / 117 / 1 / 1 / 218 / 2 / 1
17 / 1 / 1 / 118 / 1 / 1 / 219 / 1 / 2
18 / 1 / 1 / 119 / 1 / 1 / 220(5n) / 2 / 2
19 / 1 / 1 / 120 / 1 / 1 / 221 / 1 / 1
20 / 1 / 1 / 121 / 3 / 3 / 222 / 2 / 2
21 / 1 / 1 / 122 / 3 / 3 / 223(5o) / 3 / 3
22 / 1 / 1 / 123 / 3 / 3 / 224 / 3 / 2
23 / 1 / 1 / 124 / 3 / 3 / 225 / 2 / 2
24 / 1 / 1 / 125 / 3 / 3 / 226 / 2 / 2
25 / 3 / 3 / 126 / 3 / 3 / 227 / 3 / 2
26 / 1 / 1 / 127 / 3 / 3 / 228 / 2 / 1
27 / 1 / 1 / 128 / 3 / 3 / 229 / 2 / 1
28 / 1 / 1 / 129 / 1 / 1 / 230 / 2 / 1
29 / 3 / 3 / 130 / 1 / 1 / 231 / 2 / 3
30 / 3 / 3 / 131 / 1 / 1 / 232 / 2 / 3
31 / 3 / 3 / 132 / 2 / 3 / 233 / 2 / 3
32 / 3 / 3 / 133 / 2 / 1 / 234 / 2 / 3
33 / 3 / 3 / 134 / 2 / 3 / 235 / 2 / 3
34 / 3 / 3 / 135 / 2 / 3 / 236 / 2 / 2
35 / 3 / 3 / 136 / 2 / 1 / 237 / 2 / 3
36 / 3 / 3 / 137 / 2 / 3 / 238 / 2 / 3
37 / 3 / 3 / 138 / 2 / 1 / 239 / 2 / 3
38 / 3 / 3 / 139 / 3 / 3 / 240 / 2 / 1
39 / 3 / 3 / 140 / 2 / 1 / 241 / 2 / 1
40 / 3 / 3 / 141 / 2 / 1 / 242 / 2 / 1
41 / 3 / 3 / 142 / 2 / 1 / 243 / 2 / 1
42 / 3 / 3 / 143 / 3 / 3 / 244 / 2 / 1
43 / 3 / 3 / 144 / 2 / 3 / 245 / 2 / 1
44 / 3 / 3 / 145 / 3 / 3 / 246 / 2 / 1
45 / 3 / 3 / 146 / 2 / 3 / 247 / 2 / 1
46 / 3 / 3 / 147 / 2 / 3 / 248 / 2 / 1
47 / 3 / 3 / 148 / 2 / 1 / 249 / 2 / 1
48 / 3 / 3 / 149 / 2 / 3 / 250 / 2 / 1
49 / 3 / 3 / 150 / 2 / 1 / 251 / 3 / 3
50 / 3 / 3 / 151 / 2 / 1 / 252 / 2 / 1
51 / 3 / 3 / 152 / 2 / 1 / 253 / 2 / 1
52 / 3 / 3 / 153 / 2 / 1 / 254 / 2 / 1
53 / 3 / 3 / 154(5p) / 2 / 2 / 255 / 2 / 1
54 / 3 / 3 / 155 / 2 / 1 / 256 / 2 / 1
55 / 3 / 3 / 156 / 2 / 3 / 257 / 2 / 1
56 / 3 / 3 / 157(5q) / 2 / 3 / 258 / 2 / 1
57 / 3 / 3 / 158 / 2 / 3 / 259 / 2 / 1
58 / 3 / 3 / 159 / 2 / 3 / 260 / 2 / 1
59 / 3 / 3 / 160(5j) / 2 / 2 / 261 / 2 / 1
60 / 3 / 3 / 161 / 2 / 3 / 262 / 2 / 1
61 / 2 / 3 / 162 / 2 / 3 / 263 / 2 / 1
62 / 2 / 2 / 163(5r) / 3 / 3 / 264 / 2 / 1
63 / 2 / 2 / 164 / 2 / 3 / 265 / 2 / 1
64 / 2 / 2 / 165 / 2 / 1 / 266 / 2 / 1
65 / 2 / 3 / 166(5i) / 2 / 2 / 267 / 2 / 1
66 / 2 / 3 / 167 / 2 / 1 / 268 / 2 / 1
67 / 2 / 3 / 168 / 2 / 1 / 269 / 2 / 1
68 / 2 / 3 / 169(5a) / 2 / 3 / 270 / 2 / 3
69 / 2 / 3 / 170 / 2 / 1 / 271 / 2 / 3
70 / 2 / 3 / 171 / 2 / 1 / 272 / 2 / 3
71 / 2 / 3 / 172 / 2 / 1 / 273 / 2 / 2
72 / 2 / 3 / 173 / 2 / 1 / 274 / 2 / 2
73 / 2 / 3 / 174 / 2 / 1 / 275 / 3 / 3
74 / 2 / 3 / 175(5b) / 2 / 2 / 276 / 2 / 2
75 / 2 / 1 / 176 / 2 / 1 / 277 / 2 / 2
76 / 2 / 3 / 177 / 3 / 1 / 278 / 3 / 3
77 / 2 / 3 / 178 / 1 / 1 / 279 / 3 / 3
78 / 2 / 3 / 179 / 3 / 3 / 280 / 2 / 2
79 / 2 / 3 / 180 / 3 / 1 / 281 / 2 / 2
80 / 1 / 1 / 181 / 1 / 1 / 282 / 1 / 1
81 / 2 / 3 / 182 / 3 / 1 / 283 / 1 / 1
82 / 2 / 2 / 183 / 3 / 1 / 284 / 1 / 2
83 / 2 / 2 / 184(5f) / 3 / 2 / 285 / 3 / 2
84 / 2 / 2 / 185 / 3 / 1 / 286 / 2 / 2
85 / 2 / 3 / 186 / 3 / 1 / 287 / 2 / 2
86 / 2 / 3 / 187(5g) / 1 / 1 / 288 / 3 / 3
87 / 2 / 3 / 188 / 3 / 1 / 289 / 3 / 3
88 / 2 / 3 / 189 / 3 / 1 / 290 / 3 / 2
89 / 2 / 3 / 190 / 1 / 1 / 291 / 2 / 1
90 / 2 / 3 / 191 / 3 / 1 / 292 / 1 / 2
91 / 2 / 3 / 192 / 3 / 1 / 293 / 1 / 1
92 / 2 / 3 / 193(5h) / 1 / 1 / 294 / 1 / 2
93 / 2 / 3 / 194 / 3 / 1 / 295 / 1 / 2
94 / 2 / 3 / 195 / 2 / 3 / 296 / 1 / 1
95 / 2 / 1 / 196 / 2 / 3 / 297 / 2 / 2
96 / 2 / 3 / 197 / 2 / 3 / 298 / 2 / 2
97 / 2 / 3 / 198 / 2 / 2 / 299 / 3 / 2
98 / 2 / 3 / 199(5c) / 3 / 3 / 300 / 1 / 1
99 / 2 / 3 / 200 / 2 / 3 / 301 / 2 / 1
100 / 1 / 1 / 201 / 2 / 2 / 302 / 3 / 2
101 / 3 / 3 / 202(5d) / 3 / 3