|
1
|
1 Furan
|
|
|
2 MayaChem12210713042D
|
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3
|
|
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4 5 5 0 0 0 0 0 0 0 0999 V2000
|
|
|
5 -2.3792 1.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6 -1.7099 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7 -1.9667 2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8 -2.7917 2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9 -3.0485 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10 4 5 2 0 0 0 0
|
|
|
11 2 3 2 0 0 0 0
|
|
|
12 1 2 1 0 0 0 0
|
|
|
13 3 4 1 0 0 0 0
|
|
|
14 5 1 1 0 0 0 0
|
|
|
15 M END
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16 > <Cmpd_ID>
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17 Furan
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18
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19 $$$$
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20 Benzofuran
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|
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21 MayaChem12210713052D
|
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22
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23 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
24 2.3625 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
25 3.0318 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
26 2.7750 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
27 1.6932 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
28 1.9532 2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
29 1.3998 3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
30 0.5864 2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
31 0.3292 2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
32 0.8819 1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
33 4 5 2 0 0 0 0
|
|
|
34 1 2 1 0 0 0 0
|
|
|
35 5 6 1 0 0 0 0
|
|
|
36 3 5 1 0 0 0 0
|
|
|
37 6 7 2 0 0 0 0
|
|
|
38 4 1 1 0 0 0 0
|
|
|
39 7 8 1 0 0 0 0
|
|
|
40 2 3 2 0 0 0 0
|
|
|
41 8 9 2 0 0 0 0
|
|
|
42 9 4 1 0 0 0 0
|
|
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43 M END
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|
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44 > <Cmpd_ID>
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|
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45 Benzofuran
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46
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47 $$$$
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|
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48 Isobenzofuran
|
|
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49 MayaChem12210713052D
|
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50
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51 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
52 5.1194 2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
53 5.1182 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
54 5.8331 1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
55 5.8313 3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
56 7.3379 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
57 6.5466 2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
58 6.5448 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
59 7.3360 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
60 7.8240 2.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
61 4 1 2 0 0 0 0
|
|
|
62 6 7 1 0 0 0 0
|
|
|
63 2 3 2 0 0 0 0
|
|
|
64 3 7 1 0 0 0 0
|
|
|
65 1 2 1 0 0 0 0
|
|
|
66 6 4 1 0 0 0 0
|
|
|
67 5 6 2 0 0 0 0
|
|
|
68 7 8 2 0 0 0 0
|
|
|
69 8 9 1 0 0 0 0
|
|
|
70 9 5 1 0 0 0 0
|
|
|
71 M END
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72 > <Cmpd_ID>
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73 Isobenzofuran
|
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74
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75 $$$$
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76 Pyrrole
|
|
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77 MayaChem12210713052D
|
|
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78
|
|
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79 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
80 -2.2833 -1.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
81 -1.6140 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
82 -1.8708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
83 -2.6958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
84 -2.9526 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
85 -2.2875 -2.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
86 4 5 2 0 0 0 0
|
|
|
87 2 3 2 0 0 0 0
|
|
|
88 1 2 1 0 0 0 0
|
|
|
89 3 4 1 0 0 0 0
|
|
|
90 5 1 1 0 0 0 0
|
|
|
91 1 6 1 0 0 0 0
|
|
|
92 M END
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93 > <Cmpd_ID>
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|
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94 Pyrrole
|
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|
95
|
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96 $$$$
|
|
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97 Indole
|
|
|
98 MayaChem12210713062D
|
|
|
99
|
|
|
100 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
101 2.4583 -2.3458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
102 3.1276 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
103 2.8708 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
104 1.7890 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
105 2.0490 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
106 1.4956 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
107 0.6822 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
108 0.4250 -1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
109 0.9777 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
110 2.4542 -3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
111 4 5 2 0 0 0 0
|
|
|
112 1 2 1 0 0 0 0
|
|
|
113 5 6 1 0 0 0 0
|
|
|
114 3 5 1 0 0 0 0
|
|
|
115 6 7 2 0 0 0 0
|
|
|
116 4 1 1 0 0 0 0
|
|
|
117 7 8 1 0 0 0 0
|
|
|
118 2 3 2 0 0 0 0
|
|
|
119 8 9 2 0 0 0 0
|
|
|
120 9 4 1 0 0 0 0
|
|
|
121 1 10 1 0 0 0 0
|
|
|
122 M END
|
|
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123 > <Cmpd_ID>
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|
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124 Indole
|
|
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125
|
|
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126 $$$$
|
|
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127 Isoindole
|
|
|
128 MayaChem12210713062D
|
|
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129
|
|
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130 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
131 5.2152 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
132 5.2141 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
133 5.9289 -2.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
134 5.9271 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
135 7.4338 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
136 6.6425 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
137 6.6407 -1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
138 7.4318 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
139 7.9198 -1.2661 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
140 8.7417 -1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
141 6 7 1 0 0 0 0
|
|
|
142 2 3 2 0 0 0 0
|
|
|
143 3 7 1 0 0 0 0
|
|
|
144 1 2 1 0 0 0 0
|
|
|
145 6 4 1 0 0 0 0
|
|
|
146 5 6 2 0 0 0 0
|
|
|
147 7 8 2 0 0 0 0
|
|
|
148 8 9 1 0 0 0 0
|
|
|
149 9 5 1 0 0 0 0
|
|
|
150 4 1 2 0 0 0 0
|
|
|
151 9 10 1 0 0 0 0
|
|
|
152 M END
|
|
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153 > <Cmpd_ID>
|
|
|
154 Isoindole
|
|
|
155
|
|
|
156 $$$$
|
|
|
157 Thiophene
|
|
|
158 MayaChem12210713062D
|
|
|
159
|
|
|
160 5 5 0 0 0 0 0 0 0 0999 V2000
|
|
|
161 -2.1542 -5.5708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
162 -1.4849 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
163 -1.7417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
164 -2.5667 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
165 -2.8235 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
166 4 5 2 0 0 0 0
|
|
|
167 2 3 2 0 0 0 0
|
|
|
168 1 2 1 0 0 0 0
|
|
|
169 3 4 1 0 0 0 0
|
|
|
170 5 1 1 0 0 0 0
|
|
|
171 M END
|
|
|
172 > <Cmpd_ID>
|
|
|
173 Thiophene
|
|
|
174
|
|
|
175 $$$$
|
|
|
176 Benzothiophene
|
|
|
177 MayaChem12210713072D
|
|
|
178
|
|
|
179 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
180 2.5875 -6.0041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
181 3.2568 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
182 3.0000 -4.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
183 1.9182 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
184 2.1782 -4.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
185 1.6248 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
186 0.8114 -4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
187 0.5542 -5.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
188 1.1069 -5.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
189 4 5 2 0 0 0 0
|
|
|
190 1 2 1 0 0 0 0
|
|
|
191 5 6 1 0 0 0 0
|
|
|
192 3 5 1 0 0 0 0
|
|
|
193 6 7 2 0 0 0 0
|
|
|
194 4 1 1 0 0 0 0
|
|
|
195 7 8 1 0 0 0 0
|
|
|
196 2 3 2 0 0 0 0
|
|
|
197 8 9 2 0 0 0 0
|
|
|
198 9 4 1 0 0 0 0
|
|
|
199 M END
|
|
|
200 > <Cmpd_ID>
|
|
|
201 Benzothiophene
|
|
|
202
|
|
|
203 $$$$
|
|
|
204 Isobenzothiophene
|
|
|
205 MayaChem12210713082D
|
|
|
206
|
|
|
207 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
208 5.3444 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
209 5.3432 -5.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
210 6.0581 -5.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
211 6.0563 -4.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
212 7.5629 -4.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
213 6.7716 -4.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
214 6.7698 -5.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
215 7.5610 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
216 8.0490 -4.9244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
217 4 1 2 0 0 0 0
|
|
|
218 6 7 1 0 0 0 0
|
|
|
219 2 3 2 0 0 0 0
|
|
|
220 3 7 1 0 0 0 0
|
|
|
221 1 2 1 0 0 0 0
|
|
|
222 6 4 1 0 0 0 0
|
|
|
223 5 6 2 0 0 0 0
|
|
|
224 7 8 2 0 0 0 0
|
|
|
225 8 9 1 0 0 0 0
|
|
|
226 9 5 1 0 0 0 0
|
|
|
227 M END
|
|
|
228 > <Cmpd_ID>
|
|
|
229 Isobenzothiophene
|
|
|
230
|
|
|
231 $$$$
|
|
|
232 Imidazole
|
|
|
233 MayaChem12210713082D
|
|
|
234
|
|
|
235 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
236 -2.0667 -8.9750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
237 -1.3974 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
238 -1.6542 -7.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
239 -2.4792 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
240 -2.7360 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
241 -2.0708 -9.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
242 4 5 2 0 0 0 0
|
|
|
243 2 3 2 0 0 0 0
|
|
|
244 1 2 1 0 0 0 0
|
|
|
245 3 4 1 0 0 0 0
|
|
|
246 5 1 1 0 0 0 0
|
|
|
247 1 6 1 0 0 0 0
|
|
|
248 M END
|
|
|
249 > <Cmpd_ID>
|
|
|
250 Imidazole
|
|
|
251
|
|
|
252 $$$$
|
|
|
253 Benzimidazole
|
|
|
254 MayaChem12210713092D
|
|
|
255
|
|
|
256 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
257 2.6750 -9.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
258 3.3443 -8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
259 3.0875 -8.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
260 2.0057 -8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
261 2.2657 -8.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
262 1.7123 -7.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
263 0.8989 -7.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
264 0.6417 -8.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
265 1.1944 -9.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
266 2.6708 -10.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
267 4 5 2 0 0 0 0
|
|
|
268 1 2 1 0 0 0 0
|
|
|
269 5 6 1 0 0 0 0
|
|
|
270 3 5 1 0 0 0 0
|
|
|
271 6 7 2 0 0 0 0
|
|
|
272 4 1 1 0 0 0 0
|
|
|
273 7 8 1 0 0 0 0
|
|
|
274 2 3 2 0 0 0 0
|
|
|
275 8 9 2 0 0 0 0
|
|
|
276 9 4 1 0 0 0 0
|
|
|
277 1 10 1 0 0 0 0
|
|
|
278 M END
|
|
|
279 > <Cmpd_ID>
|
|
|
280 Benzimidazole
|
|
|
281
|
|
|
282 $$$$
|
|
|
283 Purine
|
|
|
284 MayaChem12210713112D
|
|
|
285
|
|
|
286 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
287 7.4500 -9.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
288 8.1193 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
289 7.8625 -8.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
290 6.7807 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
291 7.0407 -8.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
292 6.4873 -7.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
293 5.6739 -7.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
294 5.4167 -8.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
295 5.9694 -9.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
296 7.4458 -10.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
297 4 5 2 0 0 0 0
|
|
|
298 1 2 1 0 0 0 0
|
|
|
299 5 6 1 0 0 0 0
|
|
|
300 3 5 1 0 0 0 0
|
|
|
301 6 7 2 0 0 0 0
|
|
|
302 4 1 1 0 0 0 0
|
|
|
303 7 8 1 0 0 0 0
|
|
|
304 2 3 2 0 0 0 0
|
|
|
305 8 9 2 0 0 0 0
|
|
|
306 9 4 1 0 0 0 0
|
|
|
307 1 10 1 0 0 0 0
|
|
|
308 M END
|
|
|
309 > <Cmpd_ID>
|
|
|
310 Purine
|
|
|
311
|
|
|
312 $$$$
|
|
|
313 Pyrazole
|
|
|
314 MayaChem12210713112D
|
|
|
315
|
|
|
316 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
317 -2.0625 -12.7250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
318 -1.3932 -12.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
319 -1.6500 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
320 -2.4750 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
321 -2.7318 -12.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
322 -2.0667 -13.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
323 4 5 2 0 0 0 0
|
|
|
324 2 3 2 0 0 0 0
|
|
|
325 1 2 1 0 0 0 0
|
|
|
326 3 4 1 0 0 0 0
|
|
|
327 5 1 1 0 0 0 0
|
|
|
328 1 6 1 0 0 0 0
|
|
|
329 M END
|
|
|
330 > <Cmpd_ID>
|
|
|
331 Pyrazole
|
|
|
332
|
|
|
333 $$$$
|
|
|
334 Indazole
|
|
|
335 MayaChem12210713122D
|
|
|
336
|
|
|
337 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
338 2.6792 -13.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
|
339 3.3485 -12.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
340 3.0917 -11.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
341 2.0099 -12.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
342 2.2699 -11.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
343 1.7165 -11.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
344 0.9030 -11.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
345 0.6459 -12.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
346 1.1986 -12.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
347 2.6750 -13.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
348 4 5 2 0 0 0 0
|
|
|
349 1 2 1 0 0 0 0
|
|
|
350 5 6 1 0 0 0 0
|
|
|
351 3 5 1 0 0 0 0
|
|
|
352 6 7 2 0 0 0 0
|
|
|
353 4 1 1 0 0 0 0
|
|
|
354 7 8 1 0 0 0 0
|
|
|
355 2 3 2 0 0 0 0
|
|
|
356 8 9 2 0 0 0 0
|
|
|
357 9 4 1 0 0 0 0
|
|
|
358 1 10 1 0 0 0 0
|
|
|
359 M END
|
|
|
360 > <Cmpd_ID>
|
|
|
361 Indazole
|
|
|
362
|
|
|
363 $$$$
|
|
|
364 Oxazole
|
|
|
365 MayaChem12210713122D
|
|
|
366
|
|
|
367 5 5 0 0 0 0 0 0 0 0999 V2000
|
|
|
368 -1.6083 -16.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
369 -0.9390 -15.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
370 -1.1958 -15.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
371 -2.0208 -15.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
372 -2.2776 -15.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
373 4 5 2 0 0 0 0
|
|
|
374 2 3 2 0 0 0 0
|
|
|
375 1 2 1 0 0 0 0
|
|
|
376 3 4 1 0 0 0 0
|
|
|
377 5 1 1 0 0 0 0
|
|
|
378 M END
|
|
|
379 > <Cmpd_ID>
|
|
|
380 Oxazole
|
|
|
381
|
|
|
382 $$$$
|
|
|
383 Benzoxazole
|
|
|
384 MayaChem12210713132D
|
|
|
385
|
|
|
386 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
387 3.1333 -16.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
388 3.8026 -16.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
389 3.5458 -15.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
390 2.4640 -16.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
391 2.7240 -15.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
392 2.1706 -14.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
393 1.3572 -15.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
394 1.1000 -15.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
395 1.6527 -16.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
396 4 5 2 0 0 0 0
|
|
|
397 1 2 1 0 0 0 0
|
|
|
398 5 6 1 0 0 0 0
|
|
|
399 3 5 1 0 0 0 0
|
|
|
400 6 7 2 0 0 0 0
|
|
|
401 4 1 1 0 0 0 0
|
|
|
402 7 8 1 0 0 0 0
|
|
|
403 2 3 2 0 0 0 0
|
|
|
404 8 9 2 0 0 0 0
|
|
|
405 9 4 1 0 0 0 0
|
|
|
406 M END
|
|
|
407 > <Cmpd_ID>
|
|
|
408 Benzoxazole
|
|
|
409
|
|
|
410 $$$$
|
|
|
411 Isoxazole
|
|
|
412 MayaChem12210713142D
|
|
|
413
|
|
|
414 5 5 0 0 0 0 0 0 0 0999 V2000
|
|
|
415 6.4833 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
416 7.1526 -15.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
417 6.8958 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
418 6.0708 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
419 5.8140 -15.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
420 4 5 2 0 0 0 0
|
|
|
421 2 3 2 0 0 0 0
|
|
|
422 1 2 1 0 0 0 0
|
|
|
423 3 4 1 0 0 0 0
|
|
|
424 5 1 1 0 0 0 0
|
|
|
425 M END
|
|
|
426 > <Cmpd_ID>
|
|
|
427 Isoxazole
|
|
|
428
|
|
|
429 $$$$
|
|
|
430 Benzisoxazole
|
|
|
431 MayaChem12210713142D
|
|
|
432
|
|
|
433 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
434 11.2250 -16.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
435 11.8943 -16.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
436 11.6375 -15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
437 10.5557 -16.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
438 10.8157 -15.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
439 10.2623 -14.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
440 9.4489 -14.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
441 9.1917 -15.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
442 9.7444 -16.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
443 4 5 2 0 0 0 0
|
|
|
444 1 2 1 0 0 0 0
|
|
|
445 5 6 1 0 0 0 0
|
|
|
446 3 5 1 0 0 0 0
|
|
|
447 6 7 2 0 0 0 0
|
|
|
448 4 1 1 0 0 0 0
|
|
|
449 7 8 1 0 0 0 0
|
|
|
450 2 3 2 0 0 0 0
|
|
|
451 8 9 2 0 0 0 0
|
|
|
452 9 4 1 0 0 0 0
|
|
|
453 M END
|
|
|
454 > <Cmpd_ID>
|
|
|
455 Benzisoxazole
|
|
|
456
|
|
|
457 $$$$
|
|
|
458 Thiazole
|
|
|
459 MayaChem12210713142D
|
|
|
460
|
|
|
461 5 5 0 0 0 0 0 0 0 0999 V2000
|
|
|
462 -1.7083 -19.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
463 -1.0390 -18.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
464 -1.2958 -17.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
465 -2.1208 -17.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
466 -2.3776 -18.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
467 4 5 2 0 0 0 0
|
|
|
468 2 3 2 0 0 0 0
|
|
|
469 1 2 1 0 0 0 0
|
|
|
470 3 4 1 0 0 0 0
|
|
|
471 5 1 1 0 0 0 0
|
|
|
472 M END
|
|
|
473 > <Cmpd_ID>
|
|
|
474 Thiazole
|
|
|
475
|
|
|
476 $$$$
|
|
|
477 Benzothiazole
|
|
|
478 MayaChem12210713152D
|
|
|
479
|
|
|
480 9 10 0 0 0 0 0 0 0 0999 V2000
|
|
|
481 3.0333 -19.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
482 3.7026 -19.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
483 3.4458 -18.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
484 2.3640 -19.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
485 2.6240 -18.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
486 2.0706 -17.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
487 1.2572 -17.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
488 1.0000 -18.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
489 1.5527 -19.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
490 4 5 2 0 0 0 0
|
|
|
491 1 2 1 0 0 0 0
|
|
|
492 5 6 1 0 0 0 0
|
|
|
493 3 5 1 0 0 0 0
|
|
|
494 6 7 2 0 0 0 0
|
|
|
495 4 1 1 0 0 0 0
|
|
|
496 7 8 1 0 0 0 0
|
|
|
497 2 3 2 0 0 0 0
|
|
|
498 8 9 2 0 0 0 0
|
|
|
499 9 4 1 0 0 0 0
|
|
|
500 M END
|
|
|
501 > <Cmpd_ID>
|
|
|
502 Benzothiazole
|
|
|
503
|
|
|
504 $$$$
|
|
|
505 Benzene
|
|
|
506 MayaChem12210713212D
|
|
|
507
|
|
|
508 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
509 -4.1264 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
510 -4.1276 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
511 -3.4128 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
512 -2.6963 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
513 -2.6992 1.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
514 -3.4146 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
515 1 2 2 0 0 0 0
|
|
|
516 3 4 2 0 0 0 0
|
|
|
517 4 5 1 0 0 0 0
|
|
|
518 2 3 1 0 0 0 0
|
|
|
519 5 6 2 0 0 0 0
|
|
|
520 6 1 1 0 0 0 0
|
|
|
521 M END
|
|
|
522 > <Cmpd_ID>
|
|
|
523 Benzene
|
|
|
524
|
|
|
525 $$$$
|
|
|
526 Naphthalene
|
|
|
527 MayaChem12210713242D
|
|
|
528
|
|
|
529 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
530 -0.5014 1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
531 -0.5026 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
532 0.2122 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
533 0.2104 2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
534 0.9258 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
535 0.9266 1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
536 1.6419 0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
537 2.3569 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
538 2.3521 2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
539 1.6362 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
540 2 3 1 0 0 0 0
|
|
|
541 5 6 1 0 0 0 0
|
|
|
542 3 6 2 0 0 0 0
|
|
|
543 6 7 1 0 0 0 0
|
|
|
544 1 2 2 0 0 0 0
|
|
|
545 7 8 2 0 0 0 0
|
|
|
546 5 4 2 0 0 0 0
|
|
|
547 8 9 1 0 0 0 0
|
|
|
548 4 1 1 0 0 0 0
|
|
|
549 9 10 2 0 0 0 0
|
|
|
550 10 5 1 0 0 0 0
|
|
|
551 M END
|
|
|
552 > <Cmpd_ID>
|
|
|
553 Naphthalene
|
|
|
554
|
|
|
555 $$$$
|
|
|
556 Anthracene
|
|
|
557 MayaChem12210713242D
|
|
|
558
|
|
|
559 14 16 0 0 0 0 0 0 0 0999 V2000
|
|
|
560 4.2444 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
561 4.2432 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
562 4.9581 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
563 4.9563 2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
564 5.6716 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
565 5.6724 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
566 6.3877 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
567 6.3821 2.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
568 7.0980 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
569 7.1016 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
570 7.8244 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
571 8.5440 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
572 8.5363 2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
573 7.8130 2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
574 6 7 1 0 0 0 0
|
|
|
575 7 10 2 0 0 0 0
|
|
|
576 1 2 2 0 0 0 0
|
|
|
577 9 8 2 0 0 0 0
|
|
|
578 8 5 1 0 0 0 0
|
|
|
579 5 4 2 0 0 0 0
|
|
|
580 4 1 1 0 0 0 0
|
|
|
581 9 10 1 0 0 0 0
|
|
|
582 10 11 1 0 0 0 0
|
|
|
583 2 3 1 0 0 0 0
|
|
|
584 11 12 2 0 0 0 0
|
|
|
585 5 6 1 0 0 0 0
|
|
|
586 12 13 1 0 0 0 0
|
|
|
587 3 6 2 0 0 0 0
|
|
|
588 13 14 2 0 0 0 0
|
|
|
589 14 9 1 0 0 0 0
|
|
|
590 M END
|
|
|
591 > <Cmpd_ID>
|
|
|
592 Anthracene
|
|
|
593
|
|
|
594 $$$$
|
|
|
595 Pyridine
|
|
|
596 MayaChem12210713242D
|
|
|
597
|
|
|
598 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
599 -3.9973 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
600 -3.9984 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
601 -3.2836 -2.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
602 -2.5672 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
603 -2.5700 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
604 -3.2854 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
605 1 2 2 0 0 0 0
|
|
|
606 3 4 2 0 0 0 0
|
|
|
607 4 5 1 0 0 0 0
|
|
|
608 2 3 1 0 0 0 0
|
|
|
609 5 6 2 0 0 0 0
|
|
|
610 6 1 1 0 0 0 0
|
|
|
611 M END
|
|
|
612 > <Cmpd_ID>
|
|
|
613 Pyridine
|
|
|
614
|
|
|
615 $$$$
|
|
|
616 Quinoline
|
|
|
617 MayaChem12210713252D
|
|
|
618
|
|
|
619 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
620 -0.5306 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
621 -0.5318 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
622 0.1831 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
623 0.1813 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
624 0.8966 -1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
625 0.8974 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
626 1.6127 -2.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
627 2.3277 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
628 2.3230 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
629 1.6071 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
630 2 3 1 0 0 0 0
|
|
|
631 5 6 1 0 0 0 0
|
|
|
632 3 6 2 0 0 0 0
|
|
|
633 6 7 1 0 0 0 0
|
|
|
634 1 2 2 0 0 0 0
|
|
|
635 7 8 2 0 0 0 0
|
|
|
636 5 4 2 0 0 0 0
|
|
|
637 8 9 1 0 0 0 0
|
|
|
638 4 1 1 0 0 0 0
|
|
|
639 9 10 2 0 0 0 0
|
|
|
640 10 5 1 0 0 0 0
|
|
|
641 M END
|
|
|
642 > <Cmpd_ID>
|
|
|
643 Quinoline
|
|
|
644
|
|
|
645 $$$$
|
|
|
646 Isoquinoline
|
|
|
647 MayaChem12210713252D
|
|
|
648
|
|
|
649 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
650 4.5277 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
651 4.5266 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
652 5.2414 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
653 5.2396 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
654 5.9550 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
655 5.9557 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
656 6.6710 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
657 7.3861 -1.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
658 7.3813 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
659 6.6654 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
660 2 3 1 0 0 0 0
|
|
|
661 5 6 1 0 0 0 0
|
|
|
662 3 6 2 0 0 0 0
|
|
|
663 6 7 1 0 0 0 0
|
|
|
664 1 2 2 0 0 0 0
|
|
|
665 7 8 2 0 0 0 0
|
|
|
666 5 4 2 0 0 0 0
|
|
|
667 8 9 1 0 0 0 0
|
|
|
668 4 1 1 0 0 0 0
|
|
|
669 9 10 2 0 0 0 0
|
|
|
670 10 5 1 0 0 0 0
|
|
|
671 M END
|
|
|
672 > <Cmpd_ID>
|
|
|
673 Isoquinoline
|
|
|
674
|
|
|
675 $$$$
|
|
|
676 Pyrazine
|
|
|
677 MayaChem12210713252D
|
|
|
678
|
|
|
679 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
680 -4.1931 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
681 -4.1943 -5.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
682 -3.4794 -6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
683 -2.7630 -5.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
684 -2.7659 -4.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
685 -3.4812 -4.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
686 1 2 2 0 0 0 0
|
|
|
687 3 4 2 0 0 0 0
|
|
|
688 4 5 1 0 0 0 0
|
|
|
689 2 3 1 0 0 0 0
|
|
|
690 5 6 2 0 0 0 0
|
|
|
691 6 1 1 0 0 0 0
|
|
|
692 M END
|
|
|
693 > <Cmpd_ID>
|
|
|
694 Pyrazine
|
|
|
695
|
|
|
696 $$$$
|
|
|
697 Quinoxaline
|
|
|
698 MayaChem12210713262D
|
|
|
699
|
|
|
700 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
701 -0.5681 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
702 -0.5693 -5.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
703 0.1456 -6.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
704 0.1438 -4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
705 0.8591 -4.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
706 0.8599 -5.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
707 1.5752 -6.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
708 2.2902 -5.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
709 2.2855 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
710 1.5696 -4.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
711 2 3 1 0 0 0 0
|
|
|
712 5 6 1 0 0 0 0
|
|
|
713 3 6 2 0 0 0 0
|
|
|
714 6 7 1 0 0 0 0
|
|
|
715 1 2 2 0 0 0 0
|
|
|
716 7 8 2 0 0 0 0
|
|
|
717 5 4 2 0 0 0 0
|
|
|
718 8 9 1 0 0 0 0
|
|
|
719 4 1 1 0 0 0 0
|
|
|
720 9 10 2 0 0 0 0
|
|
|
721 10 5 1 0 0 0 0
|
|
|
722 M END
|
|
|
723 > <Cmpd_ID>
|
|
|
724 Quinoxaline
|
|
|
725
|
|
|
726 $$$$
|
|
|
727 Acridine
|
|
|
728 MayaChem12210713262D
|
|
|
729
|
|
|
730 14 16 0 0 0 0 0 0 0 0999 V2000
|
|
|
731 4.1777 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
732 4.1766 -5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
733 4.8914 -6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
734 4.8896 -4.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
735 5.6050 -4.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
736 5.6057 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
737 6.3210 -6.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
738 6.3154 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
739 7.0313 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
740 7.0349 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
741 7.7577 -6.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
742 8.4773 -5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
743 8.4696 -4.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
744 7.7463 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
745 6 7 1 0 0 0 0
|
|
|
746 7 10 2 0 0 0 0
|
|
|
747 1 2 2 0 0 0 0
|
|
|
748 9 8 2 0 0 0 0
|
|
|
749 8 5 1 0 0 0 0
|
|
|
750 5 4 2 0 0 0 0
|
|
|
751 4 1 1 0 0 0 0
|
|
|
752 9 10 1 0 0 0 0
|
|
|
753 10 11 1 0 0 0 0
|
|
|
754 2 3 1 0 0 0 0
|
|
|
755 11 12 2 0 0 0 0
|
|
|
756 5 6 1 0 0 0 0
|
|
|
757 12 13 1 0 0 0 0
|
|
|
758 3 6 2 0 0 0 0
|
|
|
759 13 14 2 0 0 0 0
|
|
|
760 14 9 1 0 0 0 0
|
|
|
761 M END
|
|
|
762 > <Cmpd_ID>
|
|
|
763 Acridine
|
|
|
764
|
|
|
765 $$$$
|
|
|
766 Pyrimidine
|
|
|
767 MayaChem12210713262D
|
|
|
768
|
|
|
769 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
770 -4.0223 -8.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
771 -4.0234 -9.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
772 -3.3086 -9.6319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
773 -2.5922 -9.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
774 -2.5950 -8.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
775 -3.3104 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
776 1 2 2 0 0 0 0
|
|
|
777 3 4 2 0 0 0 0
|
|
|
778 4 5 1 0 0 0 0
|
|
|
779 2 3 1 0 0 0 0
|
|
|
780 5 6 2 0 0 0 0
|
|
|
781 6 1 1 0 0 0 0
|
|
|
782 M END
|
|
|
783 > <Cmpd_ID>
|
|
|
784 Pyrimidine
|
|
|
785
|
|
|
786 $$$$
|
|
|
787 Quinazoline
|
|
|
788 MayaChem12210713272D
|
|
|
789
|
|
|
790 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
791 -0.3973 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
792 -0.3984 -9.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
793 0.3164 -9.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
794 0.3146 -7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
795 1.0300 -8.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
796 1.0307 -9.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
797 1.7460 -9.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
798 2.4611 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
799 2.4563 -8.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
800 1.7404 -7.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
801 2 3 1 0 0 0 0
|
|
|
802 5 6 1 0 0 0 0
|
|
|
803 3 6 2 0 0 0 0
|
|
|
804 6 7 1 0 0 0 0
|
|
|
805 1 2 2 0 0 0 0
|
|
|
806 7 8 2 0 0 0 0
|
|
|
807 5 4 2 0 0 0 0
|
|
|
808 8 9 1 0 0 0 0
|
|
|
809 4 1 1 0 0 0 0
|
|
|
810 9 10 2 0 0 0 0
|
|
|
811 10 5 1 0 0 0 0
|
|
|
812 M END
|
|
|
813 > <Cmpd_ID>
|
|
|
814 Quinazoline
|
|
|
815
|
|
|
816 $$$$
|
|
|
817 Pyridazine
|
|
|
818 MayaChem12210713272D
|
|
|
819
|
|
|
820 6 6 0 0 0 0 0 0 0 0999 V2000
|
|
|
821 -4.0639 -11.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
822 -4.0651 -12.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
823 -3.3503 -13.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
824 -2.6338 -12.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
825 -2.6367 -11.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
826 -3.3521 -11.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
827 1 2 2 0 0 0 0
|
|
|
828 3 4 2 0 0 0 0
|
|
|
829 4 5 1 0 0 0 0
|
|
|
830 2 3 1 0 0 0 0
|
|
|
831 5 6 2 0 0 0 0
|
|
|
832 6 1 1 0 0 0 0
|
|
|
833 M END
|
|
|
834 > <Cmpd_ID>
|
|
|
835 Pyridazine
|
|
|
836
|
|
|
837 $$$$
|
|
|
838 Cinnoline
|
|
|
839 MayaChem12210713272D
|
|
|
840
|
|
|
841 10 11 0 0 0 0 0 0 0 0999 V2000
|
|
|
842 -0.4389 -11.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
843 -0.4401 -12.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
844 0.2747 -12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
845 0.2729 -11.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
846 0.9883 -11.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
847 0.9891 -12.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
848 1.7044 -12.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
849 2.4194 -12.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
850 2.4146 -11.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
851 1.6987 -11.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
852 2 3 1 0 0 0 0
|
|
|
853 5 6 1 0 0 0 0
|
|
|
854 3 6 2 0 0 0 0
|
|
|
855 6 7 1 0 0 0 0
|
|
|
856 1 2 2 0 0 0 0
|
|
|
857 7 8 2 0 0 0 0
|
|
|
858 5 4 2 0 0 0 0
|
|
|
859 8 9 1 0 0 0 0
|
|
|
860 4 1 1 0 0 0 0
|
|
|
861 9 10 2 0 0 0 0
|
|
|
862 10 5 1 0 0 0 0
|
|
|
863 M END
|
|
|
864 > <Cmpd_ID>
|
|
|
865 Cinnoline
|
|
|
866
|
|
|
867 $$$$
|
