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comparison data/AromaticRings.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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-1:000000000000 0:4816e4a8ae95
1 Furan
2 MayaChem12210713042D
3
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
16 > <Cmpd_ID>
17 Furan
18
19 $$$$
20 Benzofuran
21 MayaChem12210713052D
22
23 9 10 0 0 0 0 0 0 0 0999 V2000
24 2.3625 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25 3.0318 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26 2.7750 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27 1.6932 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 1.9532 2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 1.3998 3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30 0.5864 2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31 0.3292 2.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 0.8819 1.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33 4 5 2 0 0 0 0
34 1 2 1 0 0 0 0
35 5 6 1 0 0 0 0
36 3 5 1 0 0 0 0
37 6 7 2 0 0 0 0
38 4 1 1 0 0 0 0
39 7 8 1 0 0 0 0
40 2 3 2 0 0 0 0
41 8 9 2 0 0 0 0
42 9 4 1 0 0 0 0
43 M END
44 > <Cmpd_ID>
45 Benzofuran
46
47 $$$$
48 Isobenzofuran
49 MayaChem12210713052D
50
51 9 10 0 0 0 0 0 0 0 0999 V2000
52 5.1194 2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53 5.1182 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54 5.8331 1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55 5.8313 3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56 7.3379 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57 6.5466 2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58 6.5448 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59 7.3360 1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60 7.8240 2.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61 4 1 2 0 0 0 0
62 6 7 1 0 0 0 0
63 2 3 2 0 0 0 0
64 3 7 1 0 0 0 0
65 1 2 1 0 0 0 0
66 6 4 1 0 0 0 0
67 5 6 2 0 0 0 0
68 7 8 2 0 0 0 0
69 8 9 1 0 0 0 0
70 9 5 1 0 0 0 0
71 M END
72 > <Cmpd_ID>
73 Isobenzofuran
74
75 $$$$
76 Pyrrole
77 MayaChem12210713052D
78
79 6 6 0 0 0 0 0 0 0 0999 V2000
80 -2.2833 -1.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
81 -1.6140 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
82 -1.8708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
83 -2.6958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84 -2.9526 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85 -2.2875 -2.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
86 4 5 2 0 0 0 0
87 2 3 2 0 0 0 0
88 1 2 1 0 0 0 0
89 3 4 1 0 0 0 0
90 5 1 1 0 0 0 0
91 1 6 1 0 0 0 0
92 M END
93 > <Cmpd_ID>
94 Pyrrole
95
96 $$$$
97 Indole
98 MayaChem12210713062D
99
100 10 11 0 0 0 0 0 0 0 0999 V2000
101 2.4583 -2.3458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
102 3.1276 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
103 2.8708 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
104 1.7890 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
105 2.0490 -1.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
106 1.4956 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
107 0.6822 -0.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108 0.4250 -1.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109 0.9777 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
110 2.4542 -3.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
111 4 5 2 0 0 0 0
112 1 2 1 0 0 0 0
113 5 6 1 0 0 0 0
114 3 5 1 0 0 0 0
115 6 7 2 0 0 0 0
116 4 1 1 0 0 0 0
117 7 8 1 0 0 0 0
118 2 3 2 0 0 0 0
119 8 9 2 0 0 0 0
120 9 4 1 0 0 0 0
121 1 10 1 0 0 0 0
122 M END
123 > <Cmpd_ID>
124 Indole
125
126 $$$$
127 Isoindole
128 MayaChem12210713062D
129
130 10 11 0 0 0 0 0 0 0 0999 V2000
131 5.2152 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
132 5.2141 -1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
133 5.9289 -2.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
134 5.9271 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
135 7.4338 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
136 6.6425 -0.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
137 6.6407 -1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
138 7.4318 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
139 7.9198 -1.2661 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
140 8.7417 -1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
141 6 7 1 0 0 0 0
142 2 3 2 0 0 0 0
143 3 7 1 0 0 0 0
144 1 2 1 0 0 0 0
145 6 4 1 0 0 0 0
146 5 6 2 0 0 0 0
147 7 8 2 0 0 0 0
148 8 9 1 0 0 0 0
149 9 5 1 0 0 0 0
150 4 1 2 0 0 0 0
151 9 10 1 0 0 0 0
152 M END
153 > <Cmpd_ID>
154 Isoindole
155
156 $$$$
157 Thiophene
158 MayaChem12210713062D
159
160 5 5 0 0 0 0 0 0 0 0999 V2000
161 -2.1542 -5.5708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
162 -1.4849 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
163 -1.7417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
164 -2.5667 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
165 -2.8235 -5.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
166 4 5 2 0 0 0 0
167 2 3 2 0 0 0 0
168 1 2 1 0 0 0 0
169 3 4 1 0 0 0 0
170 5 1 1 0 0 0 0
171 M END
172 > <Cmpd_ID>
173 Thiophene
174
175 $$$$
176 Benzothiophene
177 MayaChem12210713072D
178
179 9 10 0 0 0 0 0 0 0 0999 V2000
180 2.5875 -6.0041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
181 3.2568 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
182 3.0000 -4.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
183 1.9182 -5.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
184 2.1782 -4.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
185 1.6248 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
186 0.8114 -4.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
187 0.5542 -5.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
188 1.1069 -5.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
189 4 5 2 0 0 0 0
190 1 2 1 0 0 0 0
191 5 6 1 0 0 0 0
192 3 5 1 0 0 0 0
193 6 7 2 0 0 0 0
194 4 1 1 0 0 0 0
195 7 8 1 0 0 0 0
196 2 3 2 0 0 0 0
197 8 9 2 0 0 0 0
198 9 4 1 0 0 0 0
199 M END
200 > <Cmpd_ID>
201 Benzothiophene
202
203 $$$$
204 Isobenzothiophene
205 MayaChem12210713082D
206
207 9 10 0 0 0 0 0 0 0 0999 V2000
208 5.3444 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
209 5.3432 -5.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
210 6.0581 -5.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
211 6.0563 -4.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
212 7.5629 -4.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
213 6.7716 -4.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
214 6.7698 -5.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
215 7.5610 -5.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
216 8.0490 -4.9244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
217 4 1 2 0 0 0 0
218 6 7 1 0 0 0 0
219 2 3 2 0 0 0 0
220 3 7 1 0 0 0 0
221 1 2 1 0 0 0 0
222 6 4 1 0 0 0 0
223 5 6 2 0 0 0 0
224 7 8 2 0 0 0 0
225 8 9 1 0 0 0 0
226 9 5 1 0 0 0 0
227 M END
228 > <Cmpd_ID>
229 Isobenzothiophene
230
231 $$$$
232 Imidazole
233 MayaChem12210713082D
234
235 6 6 0 0 0 0 0 0 0 0999 V2000
236 -2.0667 -8.9750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
237 -1.3974 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
238 -1.6542 -7.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
239 -2.4792 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
240 -2.7360 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
241 -2.0708 -9.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
242 4 5 2 0 0 0 0
243 2 3 2 0 0 0 0
244 1 2 1 0 0 0 0
245 3 4 1 0 0 0 0
246 5 1 1 0 0 0 0
247 1 6 1 0 0 0 0
248 M END
249 > <Cmpd_ID>
250 Imidazole
251
252 $$$$
253 Benzimidazole
254 MayaChem12210713092D
255
256 10 11 0 0 0 0 0 0 0 0999 V2000
257 2.6750 -9.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
258 3.3443 -8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
259 3.0875 -8.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
260 2.0057 -8.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
261 2.2657 -8.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
262 1.7123 -7.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
263 0.8989 -7.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264 0.6417 -8.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
265 1.1944 -9.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
266 2.6708 -10.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
267 4 5 2 0 0 0 0
268 1 2 1 0 0 0 0
269 5 6 1 0 0 0 0
270 3 5 1 0 0 0 0
271 6 7 2 0 0 0 0
272 4 1 1 0 0 0 0
273 7 8 1 0 0 0 0
274 2 3 2 0 0 0 0
275 8 9 2 0 0 0 0
276 9 4 1 0 0 0 0
277 1 10 1 0 0 0 0
278 M END
279 > <Cmpd_ID>
280 Benzimidazole
281
282 $$$$
283 Purine
284 MayaChem12210713112D
285
286 10 11 0 0 0 0 0 0 0 0999 V2000
287 7.4500 -9.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
288 8.1193 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
289 7.8625 -8.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
290 6.7807 -9.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
291 7.0407 -8.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
292 6.4873 -7.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
293 5.6739 -7.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
294 5.4167 -8.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
295 5.9694 -9.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
296 7.4458 -10.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
297 4 5 2 0 0 0 0
298 1 2 1 0 0 0 0
299 5 6 1 0 0 0 0
300 3 5 1 0 0 0 0
301 6 7 2 0 0 0 0
302 4 1 1 0 0 0 0
303 7 8 1 0 0 0 0
304 2 3 2 0 0 0 0
305 8 9 2 0 0 0 0
306 9 4 1 0 0 0 0
307 1 10 1 0 0 0 0
308 M END
309 > <Cmpd_ID>
310 Purine
311
312 $$$$
313 Pyrazole
314 MayaChem12210713112D
315
316 6 6 0 0 0 0 0 0 0 0999 V2000
317 -2.0625 -12.7250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
318 -1.3932 -12.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
319 -1.6500 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
320 -2.4750 -11.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
321 -2.7318 -12.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
322 -2.0667 -13.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
323 4 5 2 0 0 0 0
324 2 3 2 0 0 0 0
325 1 2 1 0 0 0 0
326 3 4 1 0 0 0 0
327 5 1 1 0 0 0 0
328 1 6 1 0 0 0 0
329 M END
330 > <Cmpd_ID>
331 Pyrazole
332
333 $$$$
334 Indazole
335 MayaChem12210713122D
336
337 10 11 0 0 0 0 0 0 0 0999 V2000
338 2.6792 -13.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
339 3.3485 -12.6758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
340 3.0917 -11.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
341 2.0099 -12.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
342 2.2699 -11.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
343 1.7165 -11.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
344 0.9030 -11.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
345 0.6459 -12.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
346 1.1986 -12.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
347 2.6750 -13.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
348 4 5 2 0 0 0 0
349 1 2 1 0 0 0 0
350 5 6 1 0 0 0 0
351 3 5 1 0 0 0 0
352 6 7 2 0 0 0 0
353 4 1 1 0 0 0 0
354 7 8 1 0 0 0 0
355 2 3 2 0 0 0 0
356 8 9 2 0 0 0 0
357 9 4 1 0 0 0 0
358 1 10 1 0 0 0 0
359 M END
360 > <Cmpd_ID>
361 Indazole
362
363 $$$$
364 Oxazole
365 MayaChem12210713122D
366
367 5 5 0 0 0 0 0 0 0 0999 V2000
368 -1.6083 -16.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
369 -0.9390 -15.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
370 -1.1958 -15.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
371 -2.0208 -15.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372 -2.2776 -15.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
373 4 5 2 0 0 0 0
374 2 3 2 0 0 0 0
375 1 2 1 0 0 0 0
376 3 4 1 0 0 0 0
377 5 1 1 0 0 0 0
378 M END
379 > <Cmpd_ID>
380 Oxazole
381
382 $$$$
383 Benzoxazole
384 MayaChem12210713132D
385
386 9 10 0 0 0 0 0 0 0 0999 V2000
387 3.1333 -16.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
388 3.8026 -16.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 3.5458 -15.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
390 2.4640 -16.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 2.7240 -15.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 2.1706 -14.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 1.3572 -15.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 1.1000 -15.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 1.6527 -16.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 4 5 2 0 0 0 0
397 1 2 1 0 0 0 0
398 5 6 1 0 0 0 0
399 3 5 1 0 0 0 0
400 6 7 2 0 0 0 0
401 4 1 1 0 0 0 0
402 7 8 1 0 0 0 0
403 2 3 2 0 0 0 0
404 8 9 2 0 0 0 0
405 9 4 1 0 0 0 0
406 M END
407 > <Cmpd_ID>
408 Benzoxazole
409
410 $$$$
411 Isoxazole
412 MayaChem12210713142D
413
414 5 5 0 0 0 0 0 0 0 0999 V2000
415 6.4833 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
416 7.1526 -15.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
417 6.8958 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
418 6.0708 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
419 5.8140 -15.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
420 4 5 2 0 0 0 0
421 2 3 2 0 0 0 0
422 1 2 1 0 0 0 0
423 3 4 1 0 0 0 0
424 5 1 1 0 0 0 0
425 M END
426 > <Cmpd_ID>
427 Isoxazole
428
429 $$$$
430 Benzisoxazole
431 MayaChem12210713142D
432
433 9 10 0 0 0 0 0 0 0 0999 V2000
434 11.2250 -16.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
435 11.8943 -16.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
436 11.6375 -15.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
437 10.5557 -16.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
438 10.8157 -15.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
439 10.2623 -14.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
440 9.4489 -14.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
441 9.1917 -15.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
442 9.7444 -16.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
443 4 5 2 0 0 0 0
444 1 2 1 0 0 0 0
445 5 6 1 0 0 0 0
446 3 5 1 0 0 0 0
447 6 7 2 0 0 0 0
448 4 1 1 0 0 0 0
449 7 8 1 0 0 0 0
450 2 3 2 0 0 0 0
451 8 9 2 0 0 0 0
452 9 4 1 0 0 0 0
453 M END
454 > <Cmpd_ID>
455 Benzisoxazole
456
457 $$$$
458 Thiazole
459 MayaChem12210713142D
460
461 5 5 0 0 0 0 0 0 0 0999 V2000
462 -1.7083 -19.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
463 -1.0390 -18.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
464 -1.2958 -17.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
465 -2.1208 -17.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
466 -2.3776 -18.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
467 4 5 2 0 0 0 0
468 2 3 2 0 0 0 0
469 1 2 1 0 0 0 0
470 3 4 1 0 0 0 0
471 5 1 1 0 0 0 0
472 M END
473 > <Cmpd_ID>
474 Thiazole
475
476 $$$$
477 Benzothiazole
478 MayaChem12210713152D
479
480 9 10 0 0 0 0 0 0 0 0999 V2000
481 3.0333 -19.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
482 3.7026 -19.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
483 3.4458 -18.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
484 2.3640 -19.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
485 2.6240 -18.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
486 2.0706 -17.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
487 1.2572 -17.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
488 1.0000 -18.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
489 1.5527 -19.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
490 4 5 2 0 0 0 0
491 1 2 1 0 0 0 0
492 5 6 1 0 0 0 0
493 3 5 1 0 0 0 0
494 6 7 2 0 0 0 0
495 4 1 1 0 0 0 0
496 7 8 1 0 0 0 0
497 2 3 2 0 0 0 0
498 8 9 2 0 0 0 0
499 9 4 1 0 0 0 0
500 M END
501 > <Cmpd_ID>
502 Benzothiazole
503
504 $$$$
505 Benzene
506 MayaChem12210713212D
507
508 6 6 0 0 0 0 0 0 0 0999 V2000
509 -4.1264 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
510 -4.1276 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
511 -3.4128 0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
512 -2.6963 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
513 -2.6992 1.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
514 -3.4146 2.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
515 1 2 2 0 0 0 0
516 3 4 2 0 0 0 0
517 4 5 1 0 0 0 0
518 2 3 1 0 0 0 0
519 5 6 2 0 0 0 0
520 6 1 1 0 0 0 0
521 M END
522 > <Cmpd_ID>
523 Benzene
524
525 $$$$
526 Naphthalene
527 MayaChem12210713242D
528
529 10 11 0 0 0 0 0 0 0 0999 V2000
530 -0.5014 1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531 -0.5026 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
532 0.2122 0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
533 0.2104 2.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
534 0.9258 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
535 0.9266 1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
536 1.6419 0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
537 2.3569 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
538 2.3521 2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
539 1.6362 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
540 2 3 1 0 0 0 0
541 5 6 1 0 0 0 0
542 3 6 2 0 0 0 0
543 6 7 1 0 0 0 0
544 1 2 2 0 0 0 0
545 7 8 2 0 0 0 0
546 5 4 2 0 0 0 0
547 8 9 1 0 0 0 0
548 4 1 1 0 0 0 0
549 9 10 2 0 0 0 0
550 10 5 1 0 0 0 0
551 M END
552 > <Cmpd_ID>
553 Naphthalene
554
555 $$$$
556 Anthracene
557 MayaChem12210713242D
558
559 14 16 0 0 0 0 0 0 0 0999 V2000
560 4.2444 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
561 4.2432 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
562 4.9581 0.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
563 4.9563 2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
564 5.6716 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
565 5.6724 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
566 6.3877 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
567 6.3821 2.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
568 7.0980 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
569 7.1016 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
570 7.8244 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
571 8.5440 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
572 8.5363 2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
573 7.8130 2.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
574 6 7 1 0 0 0 0
575 7 10 2 0 0 0 0
576 1 2 2 0 0 0 0
577 9 8 2 0 0 0 0
578 8 5 1 0 0 0 0
579 5 4 2 0 0 0 0
580 4 1 1 0 0 0 0
581 9 10 1 0 0 0 0
582 10 11 1 0 0 0 0
583 2 3 1 0 0 0 0
584 11 12 2 0 0 0 0
585 5 6 1 0 0 0 0
586 12 13 1 0 0 0 0
587 3 6 2 0 0 0 0
588 13 14 2 0 0 0 0
589 14 9 1 0 0 0 0
590 M END
591 > <Cmpd_ID>
592 Anthracene
593
594 $$$$
595 Pyridine
596 MayaChem12210713242D
597
598 6 6 0 0 0 0 0 0 0 0999 V2000
599 -3.9973 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
600 -3.9984 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
601 -3.2836 -2.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
602 -2.5672 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
603 -2.5700 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
604 -3.2854 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
605 1 2 2 0 0 0 0
606 3 4 2 0 0 0 0
607 4 5 1 0 0 0 0
608 2 3 1 0 0 0 0
609 5 6 2 0 0 0 0
610 6 1 1 0 0 0 0
611 M END
612 > <Cmpd_ID>
613 Pyridine
614
615 $$$$
616 Quinoline
617 MayaChem12210713252D
618
619 10 11 0 0 0 0 0 0 0 0999 V2000
620 -0.5306 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
621 -0.5318 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
622 0.1831 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
623 0.1813 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
624 0.8966 -1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
625 0.8974 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
626 1.6127 -2.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
627 2.3277 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
628 2.3230 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
629 1.6071 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
630 2 3 1 0 0 0 0
631 5 6 1 0 0 0 0
632 3 6 2 0 0 0 0
633 6 7 1 0 0 0 0
634 1 2 2 0 0 0 0
635 7 8 2 0 0 0 0
636 5 4 2 0 0 0 0
637 8 9 1 0 0 0 0
638 4 1 1 0 0 0 0
639 9 10 2 0 0 0 0
640 10 5 1 0 0 0 0
641 M END
642 > <Cmpd_ID>
643 Quinoline
644
645 $$$$
646 Isoquinoline
647 MayaChem12210713252D
648
649 10 11 0 0 0 0 0 0 0 0999 V2000
650 4.5277 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
651 4.5266 -1.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
652 5.2414 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
653 5.2396 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
654 5.9550 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
655 5.9557 -1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
656 6.6710 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
657 7.3861 -1.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
658 7.3813 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
659 6.6654 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
660 2 3 1 0 0 0 0
661 5 6 1 0 0 0 0
662 3 6 2 0 0 0 0
663 6 7 1 0 0 0 0
664 1 2 2 0 0 0 0
665 7 8 2 0 0 0 0
666 5 4 2 0 0 0 0
667 8 9 1 0 0 0 0
668 4 1 1 0 0 0 0
669 9 10 2 0 0 0 0
670 10 5 1 0 0 0 0
671 M END
672 > <Cmpd_ID>
673 Isoquinoline
674
675 $$$$
676 Pyrazine
677 MayaChem12210713252D
678
679 6 6 0 0 0 0 0 0 0 0999 V2000
680 -4.1931 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
681 -4.1943 -5.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
682 -3.4794 -6.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
683 -2.7630 -5.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
684 -2.7659 -4.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
685 -3.4812 -4.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
686 1 2 2 0 0 0 0
687 3 4 2 0 0 0 0
688 4 5 1 0 0 0 0
689 2 3 1 0 0 0 0
690 5 6 2 0 0 0 0
691 6 1 1 0 0 0 0
692 M END
693 > <Cmpd_ID>
694 Pyrazine
695
696 $$$$
697 Quinoxaline
698 MayaChem12210713262D
699
700 10 11 0 0 0 0 0 0 0 0999 V2000
701 -0.5681 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
702 -0.5693 -5.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
703 0.1456 -6.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
704 0.1438 -4.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
705 0.8591 -4.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
706 0.8599 -5.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
707 1.5752 -6.0841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
708 2.2902 -5.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
709 2.2855 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
710 1.5696 -4.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
711 2 3 1 0 0 0 0
712 5 6 1 0 0 0 0
713 3 6 2 0 0 0 0
714 6 7 1 0 0 0 0
715 1 2 2 0 0 0 0
716 7 8 2 0 0 0 0
717 5 4 2 0 0 0 0
718 8 9 1 0 0 0 0
719 4 1 1 0 0 0 0
720 9 10 2 0 0 0 0
721 10 5 1 0 0 0 0
722 M END
723 > <Cmpd_ID>
724 Quinoxaline
725
726 $$$$
727 Acridine
728 MayaChem12210713262D
729
730 14 16 0 0 0 0 0 0 0 0999 V2000
731 4.1777 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
732 4.1766 -5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
733 4.8914 -6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
734 4.8896 -4.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
735 5.6050 -4.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736 5.6057 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737 6.3210 -6.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
738 6.3154 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
739 7.0313 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
740 7.0349 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
741 7.7577 -6.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
742 8.4773 -5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
743 8.4696 -4.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
744 7.7463 -4.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
745 6 7 1 0 0 0 0
746 7 10 2 0 0 0 0
747 1 2 2 0 0 0 0
748 9 8 2 0 0 0 0
749 8 5 1 0 0 0 0
750 5 4 2 0 0 0 0
751 4 1 1 0 0 0 0
752 9 10 1 0 0 0 0
753 10 11 1 0 0 0 0
754 2 3 1 0 0 0 0
755 11 12 2 0 0 0 0
756 5 6 1 0 0 0 0
757 12 13 1 0 0 0 0
758 3 6 2 0 0 0 0
759 13 14 2 0 0 0 0
760 14 9 1 0 0 0 0
761 M END
762 > <Cmpd_ID>
763 Acridine
764
765 $$$$
766 Pyrimidine
767 MayaChem12210713262D
768
769 6 6 0 0 0 0 0 0 0 0999 V2000
770 -4.0223 -8.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
771 -4.0234 -9.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
772 -3.3086 -9.6319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
773 -2.5922 -9.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
774 -2.5950 -8.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
775 -3.3104 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
776 1 2 2 0 0 0 0
777 3 4 2 0 0 0 0
778 4 5 1 0 0 0 0
779 2 3 1 0 0 0 0
780 5 6 2 0 0 0 0
781 6 1 1 0 0 0 0
782 M END
783 > <Cmpd_ID>
784 Pyrimidine
785
786 $$$$
787 Quinazoline
788 MayaChem12210713272D
789
790 10 11 0 0 0 0 0 0 0 0999 V2000
791 -0.3973 -8.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
792 -0.3984 -9.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
793 0.3164 -9.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
794 0.3146 -7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
795 1.0300 -8.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
796 1.0307 -9.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
797 1.7460 -9.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
798 2.4611 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
799 2.4563 -8.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
800 1.7404 -7.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
801 2 3 1 0 0 0 0
802 5 6 1 0 0 0 0
803 3 6 2 0 0 0 0
804 6 7 1 0 0 0 0
805 1 2 2 0 0 0 0
806 7 8 2 0 0 0 0
807 5 4 2 0 0 0 0
808 8 9 1 0 0 0 0
809 4 1 1 0 0 0 0
810 9 10 2 0 0 0 0
811 10 5 1 0 0 0 0
812 M END
813 > <Cmpd_ID>
814 Quinazoline
815
816 $$$$
817 Pyridazine
818 MayaChem12210713272D
819
820 6 6 0 0 0 0 0 0 0 0999 V2000
821 -4.0639 -11.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
822 -4.0651 -12.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
823 -3.3503 -13.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
824 -2.6338 -12.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
825 -2.6367 -11.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
826 -3.3521 -11.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
827 1 2 2 0 0 0 0
828 3 4 2 0 0 0 0
829 4 5 1 0 0 0 0
830 2 3 1 0 0 0 0
831 5 6 2 0 0 0 0
832 6 1 1 0 0 0 0
833 M END
834 > <Cmpd_ID>
835 Pyridazine
836
837 $$$$
838 Cinnoline
839 MayaChem12210713272D
840
841 10 11 0 0 0 0 0 0 0 0999 V2000
842 -0.4389 -11.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
843 -0.4401 -12.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
844 0.2747 -12.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
845 0.2729 -11.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
846 0.9883 -11.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
847 0.9891 -12.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
848 1.7044 -12.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
849 2.4194 -12.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
850 2.4146 -11.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
851 1.6987 -11.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
852 2 3 1 0 0 0 0
853 5 6 1 0 0 0 0
854 3 6 2 0 0 0 0
855 6 7 1 0 0 0 0
856 1 2 2 0 0 0 0
857 7 8 2 0 0 0 0
858 5 4 2 0 0 0 0
859 8 9 1 0 0 0 0
860 4 1 1 0 0 0 0
861 9 10 2 0 0 0 0
862 10 5 1 0 0 0 0
863 M END
864 > <Cmpd_ID>
865 Cinnoline
866
867 $$$$