Mercurial > repos > bgruening > ctb_im_cluster_butina

comparison test-data/Kinase_inhibs.sdf @ 0:ad2b25cca758 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:23:57 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:ad2b25cca758
1
2 SciTegic01171120562D
3
4 26 30 0 0 0 0 999 V2000
5 -8.6396 0.9568 0.0000 O 0 0
6 -7.6023 1.5602 0.0000 C 0 0
7 -7.6071 3.0602 0.0000 C 0 0
8 -6.3104 3.8143 0.0000 C 0 0
9 -5.0090 3.0685 0.0000 C 0 0
10 -5.0040 1.5682 0.0000 C 0 0
11 -6.3008 0.8143 0.0000 C 0 0
12 -3.7006 0.8244 0.0000 C 0 0
13 -3.7006 -0.6045 0.0000 N 0 0
14 -2.4915 -1.3190 0.0000 C 0 0
15 -2.5059 -2.8197 0.0000 N 0 0
16 -1.2156 -3.5847 0.0000 C 0 0
17 -1.2329 -5.0846 0.0000 C 0 0
18 -2.5404 -5.8196 0.0000 O 0 0
19 -3.8308 -5.0547 0.0000 C 0 0
20 -3.8135 -3.5548 0.0000 C 0 0
21 -1.2274 -0.6045 0.0000 C 0 0
22 0.0000 -1.3190 0.0000 O 0 0
23 1.2274 -0.6045 0.0000 C 0 0
24 2.4732 -1.3190 0.0000 N 0 0
25 3.7372 -0.6045 0.0000 C 0 0
26 3.7372 0.8244 0.0000 C 0 0
27 2.4732 1.5389 0.0000 C 0 0
28 1.2274 0.8244 0.0000 C 0 0
29 -1.2274 0.8244 0.0000 C 0 0
30 -2.4915 1.5389 0.0000 N 0 0
31 1 2 1 0
32 2 3 1 0
33 3 4 2 0
34 4 5 1 0
35 5 6 2 0
36 6 7 1 0
37 2 7 2 0
38 6 8 1 0
39 8 9 1 0
40 9 10 2 0
41 10 11 1 0
42 11 12 1 0
43 12 13 1 0
44 13 14 1 0
45 14 15 1 0
46 15 16 1 0
47 11 16 1 0
48 10 17 1 0
49 17 18 1 0
50 18 19 1 0
51 19 20 2 0
52 20 21 1 0
53 21 22 2 0
54 22 23 1 0
55 23 24 2 0
56 19 24 1 0
57 24 25 1 0
58 17 25 2 0
59 25 26 1 0
60 8 26 2 0
61 M END
62 > <mr_id>
63 4358263
64
65 > <SMI>
66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
67
68 $$$$
69
70 SciTegic01171120562D
71
72 43 51 0 0 1 0 999 V2000
73 -4.7204 3.3431 0.0000 C 0 0
74 -4.1471 2.2890 0.0000 O 0 0
75 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0
76 -1.8100 3.5000 0.0000 C 0 0 1 0 0 0
77 -0.2400 3.5200 0.0000 C 0 0
78 0.5000 2.1800 0.0000 C 0 0 1 0 0 0
79 -1.0600 2.1800 0.0000 O 0 0
80 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0
81 -3.0300 0.9300 0.0000 C 0 0
82 -0.9800 -0.7800 0.0000 N 0 0
83 -2.1300 -1.4600 0.0000 C 0 0
84 -3.3200 -0.7600 0.0000 C 0 0
85 -4.5500 -1.4800 0.0000 C 0 0
86 -4.5800 -2.7700 0.0000 C 0 0
87 -3.3400 -3.4700 0.0000 C 0 0
88 -2.1300 -2.7900 0.0000 C 0 0
89 0.2400 -2.7700 0.0000 C 0 0
90 1.4300 -3.4700 0.0000 C 0 0
91 1.7600 -4.9700 0.0000 C 0 0
92 3.2600 -5.0800 0.0000 N 0 0
93 3.8500 -3.6300 0.0000 C 0 0
94 4.9971 -3.2777 0.0000 O 0 0
95 2.6600 -2.7500 0.0000 C 0 0
96 2.6800 -1.4600 0.0000 C 0 0
97 3.7900 0.5600 0.0000 C 0 0
98 4.9600 1.2800 0.0000 C 0 0
99 4.9600 2.6300 0.0000 C 0 0
100 3.8100 3.2900 0.0000 C 0 0
101 2.6400 2.5900 0.0000 C 0 0
102 2.6400 1.2400 0.0000 C 0 0
103 1.4900 0.5400 0.0000 N 0 0
104 1.4500 -0.7600 0.0000 C 0 0
105 0.2400 -1.4400 0.0000 C 0 0
106 -2.5511 4.8030 0.0000 N 0 0
107 -1.9442 5.8382 0.0000 C 0 0
108 -4.0519 4.8135 0.0000 C 0 0
109 -4.6588 3.7783 0.0000 O 0 0
110 -4.7941 6.1180 0.0000 C 0 0
111 -6.2940 6.1306 0.0000 C 0 0
112 -7.0331 7.4359 0.0000 C 0 0
113 -6.2722 8.7286 0.0000 C 0 0
114 -4.7723 8.7160 0.0000 C 0 0
115 -4.0332 7.4108 0.0000 C 0 0
116 1 2 1 0
117 3 2 1 6
118 3 4 1 0
119 4 5 1 0
120 6 5 1 6
121 6 7 1 0
122 7 8 1 0
123 3 8 1 0
124 8 9 1 1
125 8 10 1 0
126 10 11 1 0
127 11 12 1 0
128 12 13 2 0
129 13 14 1 0
130 14 15 2 0
131 15 16 1 0
132 11 16 2 0
133 16 17 1 0
134 17 18 1 0
135 18 19 1 0
136 19 20 1 0
137 20 21 1 0
138 21 22 2 0
139 21 23 1 0
140 18 23 2 0
141 23 24 1 0
142 24 25 1 0
143 25 26 1 0
144 26 27 2 0
145 27 28 1 0
146 28 29 2 0
147 29 30 1 0
148 25 30 2 0
149 30 31 1 0
150 6 31 1 0
151 31 32 1 0
152 24 32 2 0
153 32 33 1 0
154 10 33 1 0
155 17 33 2 0
156 4 34 1 6
157 34 35 1 0
158 34 36 1 0
159 36 37 2 0
160 36 38 1 0
161 38 39 1 0
162 39 40 2 0
163 40 41 1 0
164 41 42 2 0
165 42 43 1 0
166 38 43 2 0
167 M END
168 > <mr_id>
169 8573
170
171 > <SMI>
172 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
173
174 $$$$
175
176 SciTegic01171120562D
177
178 25 28 0 0 0 0 999 V2000
179 -6.2193 5.8633 0.0000 Cl 0 0
180 -5.1815 5.2608 0.0000 C 0 0
181 -3.8807 6.0076 0.0000 C 0 0
182 -2.5835 5.2544 0.0000 C 0 0
183 -2.5870 3.7544 0.0000 C 0 0
184 -1.2907 2.9981 0.0000 N 0 0
185 -1.2964 1.4973 0.0000 C 0 0
186 -2.6111 0.7486 0.0000 N 0 0
187 -2.6111 -0.7486 0.0000 N 0 0
188 -1.2964 -1.4973 0.0000 C 0 0
189 -1.2907 -2.9981 0.0000 C 0 0
190 -2.5870 -3.7544 0.0000 C 0 0
191 -2.5835 -5.2544 0.0000 C 0 0
192 -3.8807 -6.0076 0.0000 C 0 0
193 -5.1815 -5.2608 0.0000 N 0 0
194 -5.1852 -3.7608 0.0000 C 0 0
195 -3.8880 -3.0076 0.0000 C 0 0
196 0.0000 -0.7486 0.0000 C 0 0
197 1.2964 -1.4973 0.0000 C 0 0
198 2.5929 -0.7486 0.0000 C 0 0
199 2.5929 0.7486 0.0000 C 0 0
200 1.2964 1.4973 0.0000 C 0 0
201 0.0000 0.7486 0.0000 C 0 0
202 -3.8880 3.0076 0.0000 C 0 0
203 -5.1852 3.7608 0.0000 C 0 0
204 1 2 1 0
205 2 3 1 0
206 3 4 2 0
207 4 5 1 0
208 5 6 1 0
209 6 7 1 0
210 7 8 1 0
211 8 9 2 0
212 9 10 1 0
213 10 11 1 0
214 11 12 1 0
215 12 13 1 0
216 13 14 2 0
217 14 15 1 0
218 15 16 2 0
219 16 17 1 0
220 12 17 2 0
221 10 18 2 0
222 18 19 1 0
223 19 20 2 0
224 20 21 1 0
225 21 22 2 0
226 22 23 1 0
227 7 23 2 0
228 18 23 1 0
229 5 24 2 0
230 24 25 1 0
231 2 25 2 0
232 M END
233 > <mr_id>
234 4027
235
236 > <SMI>
237 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
238
239 $$$$
240
241 SciTegic01171120562D
242
243 26 28 0 0 1 0 999 V2000
244 -1.2878 3.1508 0.0000 C 0 0
245 -2.3292 3.7470 0.0000 C 0 0
246 -3.6267 2.9927 0.0000 C 0 0 2 0 0 0
247 -4.9300 3.7369 0.0000 C 0 0
248 -4.9364 4.9369 0.0000 O 0 0
249 -3.6187 1.4919 0.0000 N 0 0
250 -2.3155 0.7475 0.0000 C 0 0
251 -2.3155 -0.7475 0.0000 N 0 0
252 -1.0028 -1.5132 0.0000 C 0 0
253 -0.9971 -3.0138 0.0000 N 0 0
254 -2.2935 -3.7700 0.0000 C 0 0
255 -2.2878 -5.2708 0.0000 C 0 0
256 -3.5824 -6.0284 0.0000 C 0 0
257 -3.5736 -7.5284 0.0000 C 0 0
258 -2.2702 -8.2708 0.0000 C 0 0
259 -0.9756 -7.5132 0.0000 C 0 0
260 -0.9844 -6.0132 0.0000 C 0 0
261 0.2917 -0.7475 0.0000 C 0 0
262 1.7138 -1.2033 0.0000 N 0 0
263 2.5889 0.0182 0.0000 C 0 0
264 1.7138 1.2033 0.0000 N 0 0
265 2.1812 2.6271 0.0000 C 0 0
266 3.3556 2.8737 0.0000 C 0 0
267 1.3808 3.5211 0.0000 C 0 0
268 0.2917 0.7475 0.0000 C 0 0
269 -1.0028 1.5132 0.0000 N 0 0
270 1 2 1 0
271 2 3 1 0
272 3 4 1 0
273 4 5 1 0
274 3 6 1 1
275 6 7 1 0
276 7 8 1 0
277 8 9 2 0
278 9 10 1 0
279 10 11 1 0
280 11 12 1 0
281 12 13 1 0
282 13 14 2 0
283 14 15 1 0
284 15 16 2 0
285 16 17 1 0
286 12 17 2 0
287 9 18 1 0
288 18 19 1 0
289 19 20 2 0
290 20 21 1 0
291 21 22 1 0
292 22 23 1 0
293 22 24 1 0
294 21 25 1 0
295 18 25 2 0
296 25 26 1 0
297 7 26 2 0
298 M END
299 > <mr_id>
300 600
301
302 > <SMI>
303 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
304
305 $$$$
306
307 SciTegic01171120562D
308
309 25 28 0 0 0 0 999 V2000
310 2.3383 -1.3500 0.0000 O 0 0
311 1.2990 -0.7500 0.0000 C 0 0
312 1.2990 0.7500 0.0000 C 0 0
313 0.0000 1.5000 0.0000 C 0 0
314 -1.2990 0.7500 0.0000 C 0 0
315 -1.2990 -0.7500 0.0000 C 0 0
316 0.0000 -1.5000 0.0000 C 0 0
317 -2.5987 1.5004 0.0000 C 0 0
318 -2.7390 2.9810 0.0000 N 0 0
319 -4.2067 3.2905 0.0000 C 0 0
320 -4.9546 1.9903 0.0000 C 0 0
321 -3.9492 0.8772 0.0000 N 0 0
322 -6.4469 1.8311 0.0000 C 0 0
323 -7.4153 2.9701 0.0000 C 0 0
324 -8.8906 2.6991 0.0000 C 0 0
325 -9.3937 1.2860 0.0000 N 0 0
326 -8.4213 0.1438 0.0000 C 0 0
327 -6.9460 0.4147 0.0000 C 0 0
328 -4.8193 4.6606 0.0000 C 0 0
329 -4.0353 5.9336 0.0000 C 0 0
330 -4.7489 7.2530 0.0000 C 0 0
331 -6.2483 7.2947 0.0000 C 0 0
332 -6.8192 8.3502 0.0000 F 0 0
333 -7.0341 6.0170 0.0000 C 0 0
334 -6.3205 4.6976 0.0000 C 0 0
335 1 2 1 0
336 2 3 1 0
337 3 4 2 0
338 4 5 1 0
339 5 6 2 0
340 6 7 1 0
341 2 7 2 0
342 5 8 1 0
343 8 9 2 0
344 9 10 1 0
345 10 11 2 0
346 11 12 1 0
347 8 12 1 0
348 11 13 1 0
349 13 14 1 0
350 14 15 2 0
351 15 16 1 0
352 16 17 2 0
353 17 18 1 0
354 13 18 2 0
355 10 19 1 0
356 19 20 1 0
357 20 21 2 0
358 21 22 1 0
359 22 23 1 0
360 22 24 2 0
361 24 25 1 0
362 19 25 2 0
363 M END
364 > <mr_id>
365 8393
366
367 > <SMI>
368 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
369
370 $$$$
371
372 SciTegic01171120562D
373
374 27 30 0 0 0 0 999 V2000
375 3.6375 -0.9049 0.0000 C 0 0
376 2.5973 -1.5031 0.0000 S 0 0
377 2.5956 -2.7031 0.0000 O 0 0
378 1.2990 -0.7500 0.0000 C 0 0
379 1.2990 0.7500 0.0000 C 0 0
380 0.0000 1.5000 0.0000 C 0 0
381 -1.2990 0.7500 0.0000 C 0 0
382 -1.2990 -0.7500 0.0000 C 0 0
383 0.0000 -1.5000 0.0000 C 0 0
384 -2.5987 1.5004 0.0000 C 0 0
385 -2.7390 2.9810 0.0000 N 0 0
386 -4.2067 3.2905 0.0000 C 0 0
387 -4.9546 1.9903 0.0000 C 0 0
388 -3.9492 0.8772 0.0000 N 0 0
389 -6.4469 1.8311 0.0000 C 0 0
390 -7.4153 2.9701 0.0000 C 0 0
391 -8.8906 2.6991 0.0000 C 0 0
392 -9.3937 1.2860 0.0000 N 0 0
393 -8.4213 0.1438 0.0000 C 0 0
394 -6.9460 0.4147 0.0000 C 0 0
395 -4.8193 4.6606 0.0000 C 0 0
396 -4.0353 5.9336 0.0000 C 0 0
397 -4.7489 7.2530 0.0000 C 0 0
398 -6.2483 7.2947 0.0000 C 0 0
399 -6.8192 8.3502 0.0000 F 0 0
400 -7.0341 6.0170 0.0000 C 0 0
401 -6.3205 4.6976 0.0000 C 0 0
402 1 2 1 0
403 2 3 2 0
404 2 4 1 0
405 4 5 1 0
406 5 6 2 0
407 6 7 1 0
408 7 8 2 0
409 8 9 1 0
410 4 9 2 0
411 7 10 1 0
412 10 11 2 0
413 11 12 1 0
414 12 13 2 0
415 13 14 1 0
416 10 14 1 0
417 13 15 1 0
418 15 16 1 0
419 16 17 2 0
420 17 18 1 0
421 18 19 2 0
422 19 20 1 0
423 15 20 2 0
424 12 21 1 0
425 21 22 1 0
426 22 23 2 0
427 23 24 1 0
428 24 25 1 0
429 24 26 2 0
430 26 27 1 0
431 21 27 2 0
432 M END
433 > <mr_id>
434 3250
435
436 > <SMI>
437 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
438
439 $$$$
440
441 SciTegic01171120562D
442
443 29 33 0 0 0 0 999 V2000
444 -12.5295 0.6317 0.0000 N 0 0
445 -11.9608 1.6884 0.0000 C 0 0
446 -12.5918 2.7091 0.0000 O 0 0
447 -10.4606 1.7327 0.0000 C 0 0
448 -9.6699 0.4580 0.0000 C 0 0
449 -8.1707 0.5054 0.0000 C 0 0
450 -7.4652 1.8235 0.0000 C 0 0
451 -8.2527 3.1022 0.0000 C 0 0
452 -9.7520 3.0548 0.0000 C 0 0
453 -5.9730 1.9836 0.0000 C 0 0
454 -4.9669 0.8711 0.0000 N 0 0
455 -3.6168 1.4950 0.0000 C 0 0
456 -3.7580 2.9756 0.0000 C 0 0
457 -5.2259 3.2843 0.0000 N 0 0
458 -2.6389 3.9757 0.0000 C 0 0
459 -1.1867 3.6217 0.0000 C 0 0
460 -0.1511 4.7069 0.0000 C 0 0
461 -0.5731 6.1463 0.0000 C 0 0
462 -2.0307 6.5006 0.0000 C 0 0
463 -3.0662 5.4154 0.0000 N 0 0
464 -2.3155 0.7475 0.0000 C 0 0
465 -2.3155 -0.7475 0.0000 C 0 0
466 -1.0028 -1.5132 0.0000 C 0 0
467 0.2917 -0.7475 0.0000 C 0 0
468 1.7138 -1.2033 0.0000 O 0 0
469 2.5889 0.0182 0.0000 C 0 0
470 1.7138 1.2033 0.0000 O 0 0
471 0.2917 0.7475 0.0000 C 0 0
472 -1.0028 1.5132 0.0000 C 0 0
473 1 2 1 0
474 2 3 2 0
475 2 4 1 0
476 4 5 1 0
477 5 6 2 0
478 6 7 1 0
479 7 8 2 0
480 8 9 1 0
481 4 9 2 0
482 7 10 1 0
483 10 11 2 0
484 11 12 1 0
485 12 13 2 0
486 13 14 1 0
487 10 14 1 0
488 13 15 1 0
489 15 16 1 0
490 16 17 2 0
491 17 18 1 0
492 18 19 2 0
493 19 20 1 0
494 15 20 2 0
495 12 21 1 0
496 21 22 1 0
497 22 23 2 0
498 23 24 1 0
499 24 25 1 0
500 25 26 1 0
501 26 27 1 0
502 27 28 1 0
503 24 28 2 0
504 28 29 1 0
505 21 29 2 0
506 M END
507 > <mr_id>
508 4347423
509
510 > <SMI>
511 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
512
513 $$$$
514
515 SciTegic01171120562D
516
517 32 34 0 0 0 0 999 V2000
518 3.6331 -3.6060 0.0000 C 0 0
519 2.5951 -3.0039 0.0000 N 0 0
520 2.5973 -1.5031 0.0000 C 0 0
521 3.6375 -0.9049 0.0000 O 0 0
522 1.2990 -0.7500 0.0000 C 0 0
523 1.2990 0.7500 0.0000 C 0 0
524 0.0000 1.5000 0.0000 C 0 0
525 -0.0031 3.0008 0.0000 O 0 0
526 -1.3039 3.7494 0.0000 C 0 0
527 -1.3092 5.2494 0.0000 C 0 0
528 -2.6108 5.9949 0.0000 C 0 0
529 -3.9073 5.2404 0.0000 C 0 0
530 -5.2112 5.9836 0.0000 N 0 0
531 -6.5072 5.2269 0.0000 C 0 0
532 -6.5010 4.0269 0.0000 O 0 0
533 -7.8111 5.9701 0.0000 N 0 0
534 -9.1072 5.2134 0.0000 C 0 0
535 -10.4114 5.9543 0.0000 C 0 0
536 -11.7053 5.1953 0.0000 C 0 0
537 -11.6949 3.6953 0.0000 C 0 0
538 -12.7299 3.0882 0.0000 Cl 0 0
539 -10.3907 2.9543 0.0000 C 0 0
540 -9.0969 3.7133 0.0000 C 0 0
541 -10.3803 1.4536 0.0000 C 0 0
542 -11.4150 0.8457 0.0000 F 0 0
543 -9.3367 0.8611 0.0000 F 0 0
544 -10.3714 0.2536 0.0000 F 0 0
545 -3.9021 3.7404 0.0000 C 0 0
546 -2.6005 2.9949 0.0000 C 0 0
547 -1.2990 0.7500 0.0000 C 0 0
548 -1.2990 -0.7500 0.0000 C 0 0
549 0.0000 -1.5000 0.0000 N 0 0
550 1 2 1 0
551 2 3 1 0
552 3 4 2 0
553 3 5 1 0
554 5 6 1 0
555 6 7 2 0
556 7 8 1 0
557 8 9 1 0
558 9 10 1 0
559 10 11 2 0
560 11 12 1 0
561 12 13 1 0
562 13 14 1 0
563 14 15 2 0
564 14 16 1 0
565 16 17 1 0
566 17 18 1 0
567 18 19 2 0
568 19 20 1 0
569 20 21 1 0
570 20 22 2 0
571 22 23 1 0
572 17 23 2 0
573 22 24 1 0
574 24 25 1 0
575 24 26 1 0
576 24 27 1 0
577 12 28 2 0
578 28 29 1 0
579 9 29 2 0
580 7 30 1 0
581 30 31 2 0
582 31 32 1 0
583 5 32 2 0
584 M END
585 > <mr_id>
586 4255941
587
588 > <SMI>
589 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
590
591 $$$$
592
593 SciTegic01171120562D
594
595 35 42 0 0 1 0 999 V2000
596 -1.9455 5.8387 0.0000 C 0 0
597 -2.5513 4.8029 0.0000 N 0 0
598 -1.8100 3.5000 0.0000 C 0 0 2 0 0 0
599 -0.2400 3.5200 0.0000 C 0 0
600 0.5000 2.1800 0.0000 C 0 0 1 0 0 0
601 -1.0600 2.1800 0.0000 O 0 0
602 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0
603 -3.0300 0.9300 0.0000 C 0 0
604 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0
605 -4.1471 2.2892 0.0000 O 0 0
606 -4.7748 1.2665 0.0000 C 0 0
607 -0.9800 -0.7800 0.0000 N 0 0
608 -2.1300 -1.4600 0.0000 C 0 0
609 -3.3200 -0.7600 0.0000 C 0 0
610 -4.5500 -1.4800 0.0000 C 0 0
611 -4.5800 -2.7700 0.0000 C 0 0
612 -3.3400 -3.4700 0.0000 C 0 0
613 -2.1300 -2.7900 0.0000 C 0 0
614 0.2400 -2.7700 0.0000 C 0 0
615 1.4300 -3.4700 0.0000 C 0 0
616 1.7600 -4.9700 0.0000 C 0 0
617 3.2600 -5.0800 0.0000 N 0 0
618 3.8500 -3.6300 0.0000 C 0 0
619 4.9971 -3.2777 0.0000 O 0 0
620 2.6600 -2.7500 0.0000 C 0 0
621 2.6800 -1.4600 0.0000 C 0 0
622 3.7900 0.5600 0.0000 C 0 0
623 4.9600 1.2800 0.0000 C 0 0
624 4.9600 2.6300 0.0000 C 0 0
625 3.8100 3.2900 0.0000 C 0 0
626 2.6400 2.5900 0.0000 C 0 0
627 2.6400 1.2400 0.0000 C 0 0
628 1.4900 0.5400 0.0000 N 0 0
629 1.4500 -0.7600 0.0000 C 0 0
630 0.2400 -1.4400 0.0000 C 0 0
631 1 2 1 0
632 3 2 1 6
633 3 4 1 0
634 5 4 1 6
635 5 6 1 0
636 6 7 1 0
637 7 8 1 1
638 7 9 1 0
639 3 9 1 0
640 9 10 1 6
641 10 11 1 0
642 7 12 1 0
643 12 13 1 0
644 13 14 1 0
645 14 15 2 0
646 15 16 1 0
647 16 17 2 0
648 17 18 1 0
649 13 18 2 0
650 18 19 1 0
651 19 20 1 0
652 20 21 1 0
653 21 22 1 0
654 22 23 1 0
655 23 24 2 0
656 23 25 1 0
657 20 25 2 0
658 25 26 1 0
659 26 27 1 0
660 27 28 1 0
661 28 29 2 0
662 29 30 1 0
663 30 31 2 0
664 31 32 1 0
665 27 32 2 0
666 32 33 1 0
667 5 33 1 0
668 33 34 1 0
669 26 34 2 0
670 34 35 1 0
671 12 35 1 0
672 19 35 2 0
673 M END
674 > <mr_id>
675 66
676
677 > <SMI>
678 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
679
680 $$$$
681
682 SciTegic01171120562D
683
684 32 35 0 0 1 0 999 V2000
685 7.1381 -2.1568 0.0000 C 0 0
686 6.0456 -2.6531 0.0000 C 0 0
687 4.7409 -1.9129 0.0000 N 0 0
688 3.6552 -2.9294 0.0000 C 0 0
689 2.1855 -2.6254 0.0000 C 0 0
690 1.7138 -1.2033 0.0000 C 0 0
691 2.5889 0.0182 0.0000 C 0 0
692 3.7889 0.0269 0.0000 O 0 0
693 1.7138 1.2033 0.0000 N 0 0
694 0.2917 0.7475 0.0000 C 0 0
695 -1.0028 1.5132 0.0000 C 0 0
696 -2.3155 0.7475 0.0000 C 0 0
697 -2.3155 -0.7475 0.0000 C 0 0
698 -3.3560 -1.3452 0.0000 F 0 0
699 -1.0028 -1.5132 0.0000 C 0 0
700 0.2917 -0.7475 0.0000 C 0 0
701 4.2542 -4.2907 0.0000 C 0 0
702 3.6559 -5.3308 0.0000 C 0 0
703 5.7448 -4.1226 0.0000 C 0 0
704 6.7580 -5.2264 0.0000 C 0 0
705 6.3978 -6.3710 0.0000 O 0 0
706 8.2231 -4.9012 0.0000 N 0 0
707 9.2380 -6.0068 0.0000 C 0 0
708 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0
709 11.0634 -4.5369 0.0000 O 0 0
710 11.7181 -6.7872 0.0000 C 0 0
711 13.1833 -6.4620 0.0000 N 0 0
712 14.1993 -7.5656 0.0000 C 0 0
713 15.6630 -7.2376 0.0000 C 0 0
714 16.1108 -5.8060 0.0000 O 0 0
715 15.0949 -4.7024 0.0000 C 0 0
716 13.6312 -5.0304 0.0000 C 0 0
717 1 2 1 0
718 2 3 1 0
719 3 4 1 0
720 4 5 1 0
721 5 6 2 0
722 6 7 1 0
723 7 8 2 0
724 7 9 1 0
725 9 10 1 0
726 10 11 1 0
727 11 12 2 0
728 12 13 1 0
729 13 14 1 0
730 13 15 2 0
731 15 16 1 0
732 6 16 1 0
733 10 16 2 0
734 4 17 2 0
735 17 18 1 0
736 17 19 1 0
737 2 19 2 0
738 19 20 1 0
739 20 21 2 0
740 20 22 1 0
741 22 23 1 0
742 23 24 1 0
743 24 25 1 6
744 24 26 1 0
745 26 27 1 0
746 27 28 1 0
747 28 29 1 0
748 29 30 1 0
749 30 31 1 0
750 31 32 1 0
751 27 32 1 0
752 M END
753 > <mr_id>
754 4362206
755
756 > <SMI>
757 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
758
759 $$$$
760
761 SciTegic01171120562D
762
763 33 37 0 0 0 0 999 V2000
764 2.3383 -1.3500 0.0000 C 0 0
765 1.2990 -0.7500 0.0000 N 0 0
766 1.2990 0.7500 0.0000 C 0 0
767 0.0000 1.5000 0.0000 C 0 0
768 -1.2990 0.7500 0.0000 N 0 0
769 -1.2990 -0.7500 0.0000 C 0 0
770 0.0000 -1.5000 0.0000 C 0 0
771 -2.5987 1.5004 0.0000 C 0 0
772 -2.6012 3.0004 0.0000 C 0 0
773 -3.9015 3.7484 0.0000 C 0 0
774 -3.9069 5.2492 0.0000 N 0 0
775 -5.2089 5.9957 0.0000 C 0 0
776 -5.3543 7.4758 0.0000 C 0 0
777 -6.8231 7.7802 0.0000 C 0 0
778 -7.3167 8.8740 0.0000 C 0 0
779 -7.5665 6.4774 0.0000 N 0 0
780 -6.5572 5.3678 0.0000 N 0 0
781 -5.1993 2.9963 0.0000 N 0 0
782 -5.1969 1.4963 0.0000 C 0 0
783 -6.4939 0.7411 0.0000 S 0 0
784 -6.4894 -0.7597 0.0000 C 0 0
785 -7.7846 -1.5163 0.0000 C 0 0
786 -7.7770 -3.0163 0.0000 C 0 0
787 -6.4742 -3.7597 0.0000 C 0 0
788 -6.4636 -5.2605 0.0000 N 0 0
789 -5.1590 -6.0025 0.0000 C 0 0
790 -4.1238 -5.3955 0.0000 O 0 0
791 -5.1483 -7.5033 0.0000 C 0 0
792 -4.3923 -8.7072 0.0000 C 0 0
793 -5.8923 -8.7147 0.0000 C 0 0
794 -5.1790 -3.0032 0.0000 C 0 0
795 -5.1866 -1.5032 0.0000 C 0 0
796 -3.8967 0.7484 0.0000 N 0 0
797 1 2 1 0
798 2 3 1 0
799 3 4 1 0
800 4 5 1 0
801 5 6 1 0
802 6 7 1 0
803 2 7 1 0
804 5 8 1 0
805 8 9 1 0
806 9 10 2 0
807 10 11 1 0
808 11 12 1 0
809 12 13 2 0
810 13 14 1 0
811 14 15 1 0
812 14 16 2 0
813 16 17 1 0
814 12 17 1 0
815 10 18 1 0
816 18 19 2 0
817 19 20 1 0
818 20 21 1 0
819 21 22 1 0
820 22 23 2 0
821 23 24 1 0
822 24 25 1 0
823 25 26 1 0
824 26 27 2 0
825 26 28 1 0
826 28 29 1 0
827 29 30 1 0
828 28 30 1 0
829 24 31 2 0
830 31 32 1 0
831 21 32 2 0
832 19 33 1 0
833 8 33 2 0
834 M END
835 > <mr_id>
836 4270681
837
838 > <SMI>
839 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
840
841 $$$$
842
843 SciTegic01171120562D
844
845 28 31 0 0 0 0 999 V2000
846 -3.8915 7.2028 0.0000 F 0 0
847 -3.8958 6.0028 0.0000 C 0 0
848 -2.5995 5.2481 0.0000 C 0 0
849 -2.6050 3.7481 0.0000 C 0 0
850 -3.9067 3.0027 0.0000 C 0 0
851 -3.9091 1.5019 0.0000 S 0 0
852 -2.6111 0.7486 0.0000 C 0 0
853 -2.6111 -0.7486 0.0000 C 0 0
854 -1.2964 -1.4973 0.0000 C 0 0
855 0.0000 -0.7486 0.0000 C 0 0
856 1.2964 -1.4973 0.0000 C 0 0
857 1.2964 -2.9980 0.0000 C 0 0
858 2.5942 -3.7503 0.0000 C 0 0
859 3.6345 -3.1520 0.0000 Cl 0 0
860 2.5918 -5.2503 0.0000 C 0 0
861 1.2915 -5.9981 0.0000 C 0 0
862 -0.0063 -5.2460 0.0000 C 0 0
863 -0.0038 -3.7460 0.0000 C 0 0
864 -1.0421 -3.1443 0.0000 Cl 0 0
865 2.5929 -0.7486 0.0000 C 0 0
866 3.6321 -1.3486 0.0000 O 0 0
867 2.5929 0.7486 0.0000 N 0 0
868 1.2964 1.4973 0.0000 C 0 0
869 0.0000 0.7486 0.0000 N 0 0
870 -1.2964 1.4973 0.0000 N 0 0
871 -5.2030 3.7575 0.0000 C 0 0
872 -6.2444 3.1613 0.0000 F 0 0
873 -5.1976 5.2575 0.0000 C 0 0
874 1 2 1 0
875 2 3 1 0
876 3 4 2 0
877 4 5 1 0
878 5 6 1 0
879 6 7 1 0
880 7 8 1 0
881 8 9 2 0
882 9 10 1 0
883 10 11 2 0
884 11 12 1 0
885 12 13 1 0
886 13 14 1 0
887 13 15 2 0
888 15 16 1 0
889 16 17 2 0
890 17 18 1 0
891 12 18 2 0
892 18 19 1 0
893 11 20 1 0
894 20 21 2 0
895 20 22 1 0
896 22 23 2 0
897 23 24 1 0
898 10 24 1 0
899 24 25 1 0
900 7 25 2 0
901 5 26 2 0
902 26 27 1 0
903 26 28 1 0
904 2 28 2 0
905 M END
906 > <mr_id>
907 13932
908
909 > <SMI>
910 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
911
912 $$$$
913
914 SciTegic01171120562D
915
916 30 33 0 0 0 0 999 V2000
917 -3.9072 2.7019 0.0000 C 0 0
918 -3.9091 1.5019 0.0000 O 0 0
919 -2.6111 0.7486 0.0000 C 0 0
920 -1.2964 1.4973 0.0000 C 0 0
921 0.0000 0.7486 0.0000 C 0 0
922 1.2964 1.4973 0.0000 C 0 0
923 1.2995 2.9981 0.0000 N 0 0
924 2.6003 3.7467 0.0000 C 0 0
925 3.8969 2.9922 0.0000 C 0 0
926 5.1985 3.7378 0.0000 C 0 0
927 5.2037 5.2377 0.0000 C 0 0
928 6.2450 5.8341 0.0000 Br 0 0
929 3.9072 5.9922 0.0000 C 0 0
930 2.6056 5.2467 0.0000 C 0 0
931 1.5685 5.8503 0.0000 F 0 0
932 2.5929 0.7486 0.0000 N 0 0
933 2.5929 -0.7486 0.0000 C 0 0
934 1.2964 -1.4973 0.0000 N 0 0
935 0.0000 -0.7486 0.0000 C 0 0
936 -1.2964 -1.4973 0.0000 C 0 0
937 -2.6111 -0.7486 0.0000 C 0 0
938 -3.9091 -1.5019 0.0000 O 0 0
939 -3.9067 -3.0027 0.0000 C 0 0
940 -5.2049 -3.7560 0.0000 C 0 0
941 -5.2047 -5.2560 0.0000 C 0 0
942 -6.5036 -6.0062 0.0000 C 0 0
943 -7.8028 -5.2564 0.0000 N 0 0
944 -8.8419 -5.8566 0.0000 C 0 0
945 -7.8030 -3.7564 0.0000 C 0 0
946 -6.5041 -3.0062 0.0000 C 0 0
947 1 2 1 0
948 2 3 1 0
949 3 4 1 0
950 4 5 2 0
951 5 6 1 0
952 6 7 1 0
953 7 8 1 0
954 8 9 1 0
955 9 10 2 0
956 10 11 1 0
957 11 12 1 0
958 11 13 2 0
959 13 14 1 0
960 8 14 2 0
961 14 15 1 0
962 6 16 2 0
963 16 17 1 0
964 17 18 2 0
965 18 19 1 0
966 5 19 1 0
967 19 20 2 0
968 20 21 1 0
969 3 21 2 0
970 21 22 1 0
971 22 23 1 0
972 23 24 1 0
973 24 25 1 0
974 25 26 1 0
975 26 27 1 0
976 27 28 1 0
977 27 29 1 0
978 29 30 1 0
979 24 30 1 0
980 M END
981 > <mr_id>
982 13669
983
984 > <SMI>
985 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
986
987 $$$$
988
989 SciTegic01171120562D
990
991 28 31 0 0 0 0 999 V2000
992 -7.2684 9.8756 0.0000 C 0 0
993 -6.2336 10.4833 0.0000 C 0 0
994 -6.2447 11.9832 0.0000 C 0 0
995 -4.9512 12.7428 0.0000 C 0 0
996 -3.6467 12.0024 0.0000 C 0 0
997 -2.6119 12.6100 0.0000 F 0 0
998 -3.6355 10.5024 0.0000 C 0 0
999 -2.3318 9.7589 0.0000 N 0 0
1000 -2.3229 8.2581 0.0000 C 0 0
1001 -3.3587 7.6522 0.0000 O 0 0
1002 -1.0191 7.5146 0.0000 N 0 0
1003 -1.0102 6.0138 0.0000 C 0 0
1004 0.2918 5.2689 0.0000 C 0 0
1005 0.2976 3.7689 0.0000 C 0 0
1006 -0.9982 3.0140 0.0000 C 0 0
1007 -2.3004 3.7588 0.0000 C 0 0
1008 -2.3063 5.2587 0.0000 C 0 0
1009 -1.0028 1.5132 0.0000 C 0 0
1010 -2.3155 0.7475 0.0000 C 0 0
1011 -2.3155 -0.7475 0.0000 C 0 0
1012 -1.0028 -1.5132 0.0000 C 0 0
1013 0.2917 -0.7475 0.0000 C 0 0
1014 1.7138 -1.2033 0.0000 N 0 0
1015 2.5889 0.0182 0.0000 N 0 0
1016 1.7138 1.2033 0.0000 C 0 0
1017 2.0825 2.3453 0.0000 N 0 0
1018 0.2917 0.7475 0.0000 C 0 0
1019 -4.9291 9.7428 0.0000 C 0 0
1020 1 2 1 0
1021 2 3 1 0
1022 3 4 2 0
1023 4 5 1 0
1024 5 6 1 0
1025 5 7 2 0
1026 7 8 1 0
1027 8 9 1 0
1028 9 10 2 0
1029 9 11 1 0
1030 11 12 1 0
1031 12 13 1 0
1032 13 14 2 0
1033 14 15 1 0
1034 15 16 2 0
1035 16 17 1 0
1036 12 17 2 0
1037 15 18 1 0
1038 18 19 1 0
1039 19 20 2 0
1040 20 21 1 0
1041 21 22 2 0
1042 22 23 1 0
1043 23 24 1 0
1044 24 25 2 0
1045 25 26 1 0
1046 25 27 1 0
1047 18 27 2 0
1048 22 27 1 0
1049 7 28 1 0
1050 2 28 2 0
1051 M END
1052 > <mr_id>
1053 4343227
1054
1055 > <SMI>
1056 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
1057
1058 $$$$
1059
1060 SciTegic01171120562D
1061
1062 28 31 0 0 0 0 999 V2000
1063 0.9024 -2.0874 0.0000 C 0 0
1064 1.7138 -1.2033 0.0000 C 0 0
1065 2.8923 -1.4292 0.0000 C 0 0
1066 2.5889 0.0182 0.0000 C 0 0
1067 1.7138 1.2033 0.0000 N 0 0
1068 0.2917 0.7475 0.0000 C 0 0
1069 -1.0028 1.5132 0.0000 C 0 0
1070 -2.3155 0.7475 0.0000 C 0 0
1071 -3.6217 1.4865 0.0000 N 0 0
1072 -4.9153 0.7255 0.0000 C 0 0
1073 -4.9050 -0.4745 0.0000 O 0 0
1074 -6.2216 1.4644 0.0000 C 0 0
1075 -6.2319 2.9644 0.0000 C 0 0
1076 -7.5360 3.7055 0.0000 C 0 0
1077 -8.8299 2.9467 0.0000 C 0 0
1078 -8.8197 1.4467 0.0000 N 0 0
1079 -7.5156 0.7056 0.0000 C 0 0
1080 -7.5085 -0.7952 0.0000 N 0 0
1081 -8.8042 -1.5526 0.0000 C 0 0
1082 -8.7971 -3.0534 0.0000 C 0 0
1083 -10.0910 -3.8122 0.0000 C 0 0
1084 -10.0809 -5.3122 0.0000 C 0 0
1085 -8.7768 -6.0534 0.0000 N 0 0
1086 -7.4829 -5.2947 0.0000 C 0 0
1087 -7.4930 -3.7947 0.0000 C 0 0
1088 -2.3155 -0.7475 0.0000 C 0 0
1089 -1.0028 -1.5132 0.0000 C 0 0
1090 0.2917 -0.7475 0.0000 C 0 0
1091 1 2 1 0
1092 2 3 1 0
1093 2 4 1 0
1094 4 5 1 0
1095 5 6 1 0
1096 6 7 1 0
1097 7 8 2 0
1098 8 9 1 0
1099 9 10 1 0
1100 10 11 2 0
1101 10 12 1 0
1102 12 13 1 0
1103 13 14 2 0
1104 14 15 1 0
1105 15 16 2 0
1106 16 17 1 0
1107 12 17 2 0
1108 17 18 1 0
1109 18 19 1 0
1110 19 20 1 0
1111 20 21 1 0
1112 21 22 2 0
1113 22 23 1 0
1114 23 24 2 0
1115 24 25 1 0
1116 20 25 2 0
1117 8 26 1 0
1118 26 27 2 0
1119 27 28 1 0
1120 6 28 2 0
1121 2 28 1 0
1122 M END
1123 > <mr_id>
1124 4309480
1125
1126 > <SMI>
1127 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
1128
1129 $$$$
1130
1131 SciTegic01171120562D
1132
1133 38 41 0 0 0 0 999 V2000
1134 2.5956 -2.7031 0.0000 C 0 0
1135 2.5973 -1.5031 0.0000 C 0 0
1136 1.2990 -0.7500 0.0000 N 0 0
1137 1.2990 0.7500 0.0000 C 0 0
1138 0.0000 1.5000 0.0000 C 0 0
1139 -1.2990 0.7500 0.0000 N 0 0
1140 -2.6003 1.4977 0.0000 C 0 0
1141 -3.8990 0.7455 0.0000 C 0 0
1142 -3.8939 -0.7546 0.0000 C 0 0
1143 -5.1903 -1.5091 0.0000 C 0 0
1144 -6.4920 -0.7636 0.0000 C 0 0
1145 -7.7907 -1.5158 0.0000 N 0 0
1146 -9.0920 -0.7681 0.0000 C 0 0
1147 -9.0940 0.4319 0.0000 O 0 0
1148 -10.3907 -1.5203 0.0000 N 0 0
1149 -11.6919 -0.7725 0.0000 C 0 0
1150 -12.9910 -1.5225 0.0000 C 0 0
1151 -14.2901 -0.7725 0.0000 C 0 0
1152 -14.2901 0.7275 0.0000 C 0 0
1153 -15.5883 1.4806 0.0000 O 0 0
1154 -15.5861 2.9815 0.0000 C 0 0
1155 -16.8826 3.7360 0.0000 C 0 0
1156 -16.8774 5.2360 0.0000 C 0 0
1157 -18.1730 5.9936 0.0000 N 0 0
1158 -18.1671 7.1936 0.0000 C 0 0
1159 -15.5758 5.9815 0.0000 N 0 0
1160 -14.2793 5.2270 0.0000 C 0 0
1161 -14.2845 3.7271 0.0000 N 0 0
1162 -12.9910 1.4775 0.0000 C 0 0
1163 -11.6920 0.7275 0.0000 C 0 0
1164 -6.4972 0.7364 0.0000 C 0 0
1165 -5.2007 1.4909 0.0000 C 0 0
1166 -5.2060 2.9917 0.0000 C 0 0
1167 -6.2469 3.5887 0.0000 F 0 0
1168 -4.1686 3.5950 0.0000 F 0 0
1169 -5.2096 4.1917 0.0000 F 0 0
1170 -1.2990 -0.7500 0.0000 C 0 0
1171 0.0000 -1.5000 0.0000 C 0 0
1172 1 2 1 0
1173 2 3 1 0
1174 3 4 1 0
1175 4 5 1 0
1176 5 6 1 0
1177 6 7 1 0
1178 7 8 1 0
1179 8 9 1 0
1180 9 10 2 0
1181 10 11 1 0
1182 11 12 1 0
1183 12 13 1 0
1184 13 14 2 0
1185 13 15 1 0
1186 15 16 1 0
1187 16 17 1 0
1188 17 18 2 0
1189 18 19 1 0
1190 19 20 1 0
1191 20 21 1 0
1192 21 22 1 0
1193 22 23 2 0
1194 23 24 1 0
1195 24 25 1 0
1196 23 26 1 0
1197 26 27 2 0
1198 27 28 1 0
1199 21 28 2 0
1200 19 29 2 0
1201 29 30 1 0
1202 16 30 2 0
1203 11 31 2 0
1204 31 32 1 0
1205 8 32 2 0
1206 32 33 1 0
1207 33 34 1 0
1208 33 35 1 0
1209 33 36 1 0
1210 6 37 1 0
1211 37 38 1 0
1212 3 38 1 0
1213 M END
1214 > <mr_id>
1215 4210240
1216
1217 > <SMI>
1218 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
1219
1220 $$$$
1221
1222 SciTegic01171120562D
1223
1224 37 40 0 0 0 0 999 V2000
1225 -7.8008 4.0594 0.0000 C 0 0
1226 -7.8002 5.2594 0.0000 C 0 0
1227 -6.5006 6.0101 0.0000 N 0 0
1228 -6.4983 7.5109 0.0000 C 0 0
1229 -7.7964 8.2641 0.0000 C 0 0
1230 -7.7945 9.4641 0.0000 O 0 0
1231 -5.2025 5.2568 0.0000 C 0 0
1232 -5.2049 3.7560 0.0000 C 0 0
1233 -3.9067 3.0027 0.0000 C 0 0
1234 -3.9091 1.5019 0.0000 O 0 0
1235 -2.6111 0.7486 0.0000 C 0 0
1236 -2.6111 -0.7486 0.0000 C 0 0
1237 -1.2964 -1.4973 0.0000 C 0 0
1238 0.0000 -0.7486 0.0000 C 0 0
1239 1.2964 -1.4973 0.0000 C 0 0
1240 1.2995 -2.9981 0.0000 N 0 0
1241 2.6003 -3.7467 0.0000 C 0 0
1242 2.7434 -5.2271 0.0000 C 0 0
1243 4.2117 -5.5338 0.0000 C 0 0
1244 4.8286 -6.8991 0.0000 C 0 0
1245 6.3220 -7.0487 0.0000 C 0 0
1246 7.0222 -6.0742 0.0000 O 0 0
1247 6.9400 -8.4163 0.0000 N 0 0
1248 8.4334 -8.5659 0.0000 C 0 0
1249 9.0531 -9.9319 0.0000 C 0 0
1250 10.5459 -10.0783 0.0000 C 0 0
1251 11.4192 -8.8587 0.0000 C 0 0
1252 10.7995 -7.4926 0.0000 C 0 0
1253 11.4981 -6.5169 0.0000 F 0 0
1254 9.3067 -7.3462 0.0000 C 0 0
1255 4.9571 -4.2322 0.0000 N 0 0
1256 3.9496 -3.1210 0.0000 N 0 0
1257 2.5929 -0.7486 0.0000 N 0 0
1258 2.5929 0.7486 0.0000 C 0 0
1259 1.2964 1.4973 0.0000 N 0 0
1260 0.0000 0.7486 0.0000 C 0 0
1261 -1.2964 1.4973 0.0000 C 0 0
1262 1 2 1 0
1263 2 3 1 0
1264 3 4 1 0
1265 4 5 1 0
1266 5 6 1 0
1267 3 7 1 0
1268 7 8 1 0
1269 8 9 1 0
1270 9 10 1 0
1271 10 11 1 0
1272 11 12 1 0
1273 12 13 2 0
1274 13 14 1 0
1275 14 15 2 0
1276 15 16 1 0
1277 16 17 1 0
1278 17 18 1 0
1279 18 19 2 0
1280 19 20 1 0
1281 20 21 1 0
1282 21 22 2 0
1283 21 23 1 0
1284 23 24 1 0
1285 24 25 1 0
1286 25 26 2 0
1287 26 27 1 0
1288 27 28 2 0
1289 28 29 1 0
1290 28 30 1 0
1291 24 30 2 0
1292 19 31 1 0
1293 31 32 1 0
1294 17 32 2 0
1295 15 33 1 0
1296 33 34 2 0
1297 34 35 1 0
1298 35 36 2 0
1299 14 36 1 0
1300 36 37 1 0
1301 11 37 2 0
1302 M END
1303 > <mr_id>
1304 4345887
1305
1306 > <SMI>
1307 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
1308
1309 $$$$
1310
1311 SciTegic01171120562D
1312
1313 39 43 0 0 0 0 999 V2000
1314 0.0203 11.5128 0.0000 C 0 0
1315 -0.8122 10.6485 0.0000 C 0 0
1316 -0.3969 9.2071 0.0000 C 0 0
1317 -1.4375 8.1268 0.0000 C 0 0
1318 -2.8881 8.4875 0.0000 C 0 0
1319 -3.3087 9.9292 0.0000 C 0 0
1320 -2.2681 11.0095 0.0000 C 0 0
1321 -4.0118 7.4927 0.0000 N 0 0
1322 -5.4782 7.8082 0.0000 N 0 0
1323 -6.2314 6.5110 0.0000 C 0 0
1324 -5.2305 5.3938 0.0000 C 0 0
1325 -3.8775 6.0115 0.0000 C 0 0
1326 -2.5812 5.2552 0.0000 N 0 0
1327 -2.5870 3.7544 0.0000 C 0 0
1328 -3.6288 3.1588 0.0000 O 0 0
1329 -1.2907 2.9981 0.0000 N 0 0
1330 -1.2964 1.4973 0.0000 C 0 0
1331 -2.6111 0.7486 0.0000 C 0 0
1332 -2.6111 -0.7486 0.0000 C 0 0
1333 -1.2964 -1.4973 0.0000 C 0 0
1334 -1.2907 -2.9981 0.0000 O 0 0
1335 -2.5870 -3.7544 0.0000 C 0 0
1336 -2.5812 -5.2552 0.0000 C 0 0
1337 -3.8775 -6.0115 0.0000 N 0 0
1338 -3.8739 -7.5115 0.0000 C 0 0
1339 -5.1711 -8.2648 0.0000 C 0 0
1340 -6.4720 -7.5180 0.0000 O 0 0
1341 -6.4757 -6.0180 0.0000 C 0 0
1342 -5.1785 -5.2648 0.0000 C 0 0
1343 0.0000 -0.7486 0.0000 C 0 0
1344 1.2964 -1.4973 0.0000 C 0 0
1345 2.5929 -0.7486 0.0000 C 0 0
1346 2.5929 0.7486 0.0000 C 0 0
1347 1.2964 1.4973 0.0000 C 0 0
1348 0.0000 0.7486 0.0000 C 0 0
1349 -7.7218 6.3581 0.0000 C 0 0
1350 -8.4254 7.3302 0.0000 C 0 0
1351 -8.2123 5.2629 0.0000 C 0 0
1352 -8.9155 6.2350 0.0000 C 0 0
1353 1 2 1 0
1354 2 3 1 0
1355 3 4 2 0
1356 4 5 1 0
1357 5 6 2 0
1358 6 7 1 0
1359 2 7 2 0
1360 5 8 1 0
1361 8 9 1 0
1362 9 10 2 0
1363 10 11 1 0
1364 11 12 2 0
1365 8 12 1 0
1366 12 13 1 0
1367 13 14 1 0
1368 14 15 2 0
1369 14 16 1 0
1370 16 17 1 0
1371 17 18 1 0
1372 18 19 2 0
1373 19 20 1 0
1374 20 21 1 0
1375 21 22 1 0
1376 22 23 1 0
1377 23 24 1 0
1378 24 25 1 0
1379 25 26 1 0
1380 26 27 1 0
1381 27 28 1 0
1382 28 29 1 0
1383 24 29 1 0
1384 20 30 2 0
1385 30 31 1 0
1386 31 32 2 0
1387 32 33 1 0
1388 33 34 2 0
1389 34 35 1 0
1390 17 35 2 0
1391 30 35 1 0
1392 10 36 1 0
1393 36 37 1 0
1394 36 38 1 0
1395 36 39 1 0
1396 M END
1397 > <mr_id>
1398 7815
1399
1400 > <SMI>
1401 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
1402
1403 $$$$
1404
1405 SciTegic01171120562D
1406
1407 25 27 0 0 0 0 999 V2000
1408 14.5283 -3.2157 0.0000 C 0 0
1409 13.4887 -3.8150 0.0000 C 0 0
1410 13.4884 -5.0150 0.0000 C 0 0
1411 14.5277 -4.4155 0.0000 C 0 0
1412 12.1912 -3.0659 0.0000 C 0 0
1413 12.0344 -1.5741 0.0000 C 0 0
1414 10.5671 -1.2623 0.0000 N 0 0
1415 9.8389 -2.5590 0.0000 C 0 0
1416 8.3466 -2.7190 0.0000 C 0 0
1417 7.7381 -4.0910 0.0000 S 0 0
1418 6.2484 -4.2507 0.0000 C 0 0
1419 5.4984 -5.5497 0.0000 C 0 0
1420 4.0312 -5.2378 0.0000 N 0 0
1421 3.8933 -3.7570 0.0000 C 0 0
1422 2.5951 -3.0039 0.0000 N 0 0
1423 2.5973 -1.5031 0.0000 C 0 0
1424 3.6375 -0.9049 0.0000 O 0 0
1425 1.2990 -0.7500 0.0000 C 0 0
1426 1.2990 0.7500 0.0000 C 0 0
1427 0.0000 1.5000 0.0000 C 0 0
1428 -1.2990 0.7500 0.0000 N 0 0
1429 -1.2990 -0.7500 0.0000 C 0 0
1430 0.0000 -1.5000 0.0000 C 0 0
1431 5.2447 -3.1359 0.0000 S 0 0
1432 10.8209 -3.6761 0.0000 O 0 0
1433 1 2 1 0
1434 2 3 1 0
1435 2 4 1 0
1436 2 5 1 0
1437 5 6 2 0
1438 6 7 1 0
1439 7 8 2 0
1440 8 9 1 0
1441 9 10 1 0
1442 10 11 1 0
1443 11 12 2 0
1444 12 13 1 0
1445 13 14 2 0
1446 14 15 1 0
1447 15 16 1 0
1448 16 17 2 0
1449 16 18 1 0
1450 18 19 1 0
1451 19 20 1 0
1452 20 21 1 0
1453 21 22 1 0
1454 22 23 1 0
1455 18 23 1 0
1456 14 24 1 0
1457 11 24 1 0
1458 8 25 1 0
1459 5 25 1 0
1460 M END
1461 > <mr_id>
1462 4209966
1463
1464 > <SMI>
1465 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
1466
1467 $$$$
1468
1469 SciTegic01171120562D
1470
1471 29 33 0 0 0 0 999 V2000
1472 -10.5010 9.6183 0.0000 C 0 0
1473 -9.9159 8.5706 0.0000 N 0 0
1474 -8.4160 8.5493 0.0000 C 0 0
1475 -7.6846 7.2397 0.0000 C 0 0
1476 -8.4529 5.9513 0.0000 N 0 0
1477 -9.9528 5.9728 0.0000 C 0 0
1478 -10.6842 7.2824 0.0000 C 0 0
1479 -7.7211 4.6411 0.0000 C 0 0
1480 -8.4898 3.3588 0.0000 C 0 0
1481 -7.7577 2.0271 0.0000 C 0 0
1482 -6.2537 2.0182 0.0000 C 0 0
1483 -5.2684 0.8961 0.0000 N 0 0
1484 -3.9086 1.5029 0.0000 C 0 0
1485 -4.0309 2.9602 0.0000 N 0 0
1486 -5.4850 3.3005 0.0000 C 0 0
1487 -6.2015 4.6228 0.0000 C 0 0
1488 -2.6111 0.7486 0.0000 C 0 0
1489 -1.2964 1.4973 0.0000 C 0 0
1490 -1.2928 2.6973 0.0000 N 0 0
1491 0.0000 0.7486 0.0000 C 0 0
1492 1.2964 1.4973 0.0000 C 0 0
1493 1.2964 2.6973 0.0000 F 0 0
1494 2.5929 0.7486 0.0000 C 0 0
1495 2.5929 -0.7486 0.0000 C 0 0
1496 1.2964 -1.4973 0.0000 C 0 0
1497 0.0000 -0.7486 0.0000 C 0 0
1498 -1.2964 -1.4973 0.0000 N 0 0
1499 -2.6111 -0.7486 0.0000 C 0 0
1500 -3.6486 -1.3517 0.0000 O 0 0
1501 1 2 1 0
1502 2 3 1 0
1503 3 4 1 0
1504 4 5 1 0
1505 5 6 1 0
1506 6 7 1 0
1507 2 7 1 0
1508 5 8 1 0
1509 8 9 1 0
1510 9 10 2 0
1511 10 11 1 0
1512 11 12 1 0
1513 12 13 2 0
1514 13 14 1 0
1515 14 15 1 0
1516 11 15 2 0
1517 15 16 1 0
1518 8 16 2 0
1519 13 17 1 0
1520 17 18 2 0
1521 18 19 1 0
1522 18 20 1 0
1523 20 21 1 0
1524 21 22 1 0
1525 21 23 2 0
1526 23 24 1 0
1527 24 25 2 0
1528 25 26 1 0
1529 20 26 2 0
1530 26 27 1 0
1531 27 28 1 0
1532 17 28 1 0
1533 28 29 2 0
1534 M END
1535 > <mr_id>
1536 4362207
1537
1538 > <SMI>
1539 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
1540
1541 $$$$
1542
1543 SciTegic01171120562D
1544
1545 37 41 0 0 0 0 999 V2000
1546 2.0907 -2.3426 0.0000 C 0 0
1547 1.7138 -1.2033 0.0000 N 0 0
1548 2.5889 0.0182 0.0000 C 0 0
1549 4.0872 0.0382 0.0000 N 0 0
1550 4.8208 1.3475 0.0000 C 0 0
1551 6.3207 1.3698 0.0000 C 0 0
1552 7.0514 2.6798 0.0000 C 0 0
1553 6.2823 3.9676 0.0000 C 0 0
1554 4.7825 3.9454 0.0000 C 0 0
1555 4.0518 2.6354 0.0000 C 0 0
1556 7.0134 5.2783 0.0000 C 0 0
1557 8.2133 5.2968 0.0000 F 0 0
1558 6.3978 6.3083 0.0000 F 0 0
1559 7.5975 6.3266 0.0000 F 0 0
1560 1.7138 1.2033 0.0000 N 0 0
1561 0.2917 0.7475 0.0000 C 0 0
1562 -1.0028 1.5132 0.0000 C 0 0
1563 -2.3155 0.7475 0.0000 C 0 0
1564 -3.6217 1.4865 0.0000 O 0 0
1565 -4.9153 0.7255 0.0000 C 0 0
1566 -6.2219 1.4621 0.0000 C 0 0
1567 -7.5133 0.6990 0.0000 C 0 0
1568 -7.4980 -0.8010 0.0000 N 0 0
1569 -6.1914 -1.5377 0.0000 C 0 0
1570 -4.9001 -0.7745 0.0000 C 0 0
1571 -6.1761 -3.0384 0.0000 C 0 0
1572 -7.3795 -3.9124 0.0000 N 0 0
1573 -6.8992 -5.3335 0.0000 C 0 0
1574 -5.3993 -5.3158 0.0000 C 0 0
1575 -4.9526 -3.8839 0.0000 N 0 0
1576 -4.5045 -6.5175 0.0000 C 0 0
1577 -4.9789 -7.6197 0.0000 F 0 0
1578 -3.3126 -6.3777 0.0000 F 0 0
1579 -3.7873 -7.4796 0.0000 F 0 0
1580 -2.3155 -0.7475 0.0000 C 0 0
1581 -1.0028 -1.5132 0.0000 C 0 0
1582 0.2917 -0.7475 0.0000 C 0 0
1583 1 2 1 0
1584 2 3 1 0
1585 3 4 1 0
1586 4 5 1 0
1587 5 6 1 0
1588 6 7 2 0
1589 7 8 1 0
1590 8 9 2 0
1591 9 10 1 0
1592 5 10 2 0
1593 8 11 1 0
1594 11 12 1 0
1595 11 13 1 0
1596 11 14 1 0
1597 3 15 2 0
1598 15 16 1 0
1599 16 17 1 0
1600 17 18 2 0
1601 18 19 1 0
1602 19 20 1 0
1603 20 21 1 0
1604 21 22 2 0
1605 22 23 1 0
1606 23 24 2 0
1607 24 25 1 0
1608 20 25 2 0
1609 24 26 1 0
1610 26 27 2 0
1611 27 28 1 0
1612 28 29 2 0
1613 29 30 1 0
1614 26 30 1 0
1615 29 31 1 0
1616 31 32 1 0
1617 31 33 1 0
1618 31 34 1 0
1619 18 35 1 0
1620 35 36 2 0
1621 36 37 1 0
1622 2 37 1 0
1623 16 37 2 0
1624 M END
1625 > <mr_id>
1626 4349584
1627
1628 > <SMI>
1629 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
1630
1631 $$$$
1632
1633 SciTegic01171120562D
1634
1635 34 37 0 0 0 0 999 V2000
1636 -6.2193 5.8633 0.0000 F 0 0
1637 -5.1815 5.2608 0.0000 C 0 0
1638 -3.8807 6.0076 0.0000 C 0 0
1639 -2.5835 5.2544 0.0000 C 0 0
1640 -2.5870 3.7544 0.0000 C 0 0
1641 -1.2907 2.9981 0.0000 N 0 0
1642 -1.2964 1.4973 0.0000 C 0 0
1643 -2.6111 0.7486 0.0000 N 0 0
1644 -2.6111 -0.7486 0.0000 C 0 0
1645 -1.2964 -1.4973 0.0000 N 0 0
1646 0.0000 -0.7486 0.0000 C 0 0
1647 1.2964 -1.4973 0.0000 C 0 0
1648 2.5929 -0.7486 0.0000 C 0 0
1649 3.8911 -1.5017 0.0000 O 0 0
1650 3.8890 -3.0026 0.0000 C 0 0
1651 5.1872 -3.7556 0.0000 C 0 0
1652 5.1850 -5.2565 0.0000 C 0 0
1653 6.4832 -6.0096 0.0000 N 0 0
1654 6.4833 -7.5096 0.0000 C 0 0
1655 7.7823 -8.2596 0.0000 C 0 0
1656 9.0814 -7.5096 0.0000 O 0 0
1657 9.0814 -6.0096 0.0000 C 0 0
1658 7.7824 -5.2596 0.0000 C 0 0
1659 2.5929 0.7486 0.0000 C 0 0
1660 3.8911 1.5017 0.0000 N 0 0
1661 3.8890 3.0026 0.0000 C 0 0
1662 2.8487 3.6008 0.0000 O 0 0
1663 5.1872 3.7556 0.0000 C 0 0
1664 5.1855 4.9556 0.0000 C 0 0
1665 1.2964 1.4973 0.0000 C 0 0
1666 0.0000 0.7486 0.0000 C 0 0
1667 -3.8880 3.0076 0.0000 C 0 0
1668 -5.1852 3.7608 0.0000 C 0 0
1669 -6.2259 3.1633 0.0000 Cl 0 0
1670 1 2 1 0
1671 2 3 1 0
1672 3 4 2 0
1673 4 5 1 0
1674 5 6 1 0
1675 6 7 1 0
1676 7 8 1 0
1677 8 9 2 0
1678 9 10 1 0
1679 10 11 2 0
1680 11 12 1 0
1681 12 13 2 0
1682 13 14 1 0
1683 14 15 1 0
1684 15 16 1 0
1685 16 17 1 0
1686 17 18 1 0
1687 18 19 1 0
1688 19 20 1 0
1689 20 21 1 0
1690 21 22 1 0
1691 22 23 1 0
1692 18 23 1 0
1693 13 24 1 0
1694 24 25 1 0
1695 25 26 1 0
1696 26 27 2 0
1697 26 28 1 0
1698 28 29 2 0
1699 24 30 2 0
1700 30 31 1 0
1701 7 31 2 0
1702 11 31 1 0
1703 5 32 2 0
1704 32 33 1 0
1705 2 33 2 0
1706 33 34 1 0
1707 M END
1708 > <mr_id>
1709 902
1710
1711 > <SMI>
1712 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
1713
1714 $$$$
1715
1716 SciTegic01171120562D
1717
1718 23 25 0 0 1 0 999 V2000
1719 -3.5973 1.8231 0.0000 C 0 0
1720 -3.5944 3.0231 0.0000 C 0 0 2 0 0 0
1721 -4.8917 3.7761 0.0000 C 0 0
1722 -4.8881 5.2761 0.0000 C 0 0
1723 -3.5873 6.0231 0.0000 N 0 0
1724 -2.2900 5.2700 0.0000 C 0 0
1725 -2.2935 3.7700 0.0000 C 0 0 2 0 0 0
1726 -0.9971 3.0138 0.0000 N 0 0
1727 0.0446 3.6095 0.0000 C 0 0
1728 -1.0028 1.5132 0.0000 C 0 0
1729 -2.3155 0.7475 0.0000 N 0 0
1730 -2.3155 -0.7475 0.0000 C 0 0
1731 -1.0028 -1.5132 0.0000 N 0 0
1732 0.2917 -0.7475 0.0000 C 0 0
1733 1.7138 -1.2033 0.0000 N 0 0
1734 2.5889 0.0182 0.0000 C 0 0
1735 1.7138 1.2033 0.0000 C 0 0
1736 0.2917 0.7475 0.0000 C 0 0
1737 -3.5806 7.5239 0.0000 C 0 0
1738 -4.6174 8.1281 0.0000 O 0 0
1739 -2.2781 8.2693 0.0000 C 0 0
1740 -2.2714 9.7702 0.0000 C 0 0
1741 -2.2661 10.9701 0.0000 N 0 0
1742 2 1 1 6
1743 2 3 1 0
1744 3 4 1 0
1745 4 5 1 0
1746 5 6 1 0
1747 6 7 1 0
1748 2 7 1 0
1749 7 8 1 6
1750 8 9 1 0
1751 8 10 1 0
1752 10 11 1 0
1753 11 12 2 0
1754 12 13 1 0
1755 13 14 2 0
1756 14 15 1 0
1757 15 16 1 0
1758 16 17 2 0
1759 17 18 1 0
1760 10 18 2 0
1761 14 18 1 0
1762 5 19 1 0
1763 19 20 2 0
1764 19 21 1 0
1765 21 22 1 0
1766 22 23 3 0
1767 M END
1768 > <mr_id>
1769 4362208
1770
1771 > <SMI>
1772 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
1773
1774 $$$$
1775
1776 SciTegic01171120562D
1777
1778 33 36 0 0 0 0 999 V2000
1779 2.3383 -1.3500 0.0000 C 0 0
1780 1.2990 -0.7500 0.0000 C 0 0
1781 1.2990 0.7500 0.0000 C 0 0
1782 0.0000 1.5000 0.0000 C 0 0
1783 -1.2990 0.7500 0.0000 C 0 0
1784 -1.2990 -0.7500 0.0000 C 0 0
1785 -2.3383 -1.3500 0.0000 Cl 0 0
1786 0.0000 -1.5000 0.0000 C 0 0
1787 0.0031 -3.0008 0.0000 N 0 0
1788 1.3039 -3.7494 0.0000 C 0 0
1789 2.3421 -3.1476 0.0000 O 0 0
1790 1.3070 -5.2502 0.0000 C 0 0
1791 2.5205 -6.1100 0.0000 C 0 0
1792 2.0570 -7.5366 0.0000 N 0 0
1793 0.5570 -7.5366 0.0000 C 0 0
1794 -0.3261 -8.7469 0.0000 N 0 0
1795 -1.8185 -8.5879 0.0000 C 0 0
1796 -2.7045 -9.7983 0.0000 C 0 0
1797 -4.1957 -9.6364 0.0000 C 0 0
1798 -4.8011 -8.2639 0.0000 N 0 0
1799 -3.9152 -7.0535 0.0000 C 0 0
1800 -4.3995 -5.9555 0.0000 C 0 0
1801 -2.4240 -7.2154 0.0000 N 0 0
1802 -5.0821 -10.8474 0.0000 N 0 0
1803 -4.4789 -12.2209 0.0000 C 0 0
1804 -5.3668 -13.4300 0.0000 C 0 0
1805 -6.8577 -13.2656 0.0000 N 0 0
1806 -7.7485 -14.4735 0.0000 C 0 0
1807 -9.2401 -14.3070 0.0000 C 0 0
1808 -9.9523 -15.2727 0.0000 O 0 0
1809 -7.4609 -11.8922 0.0000 C 0 0
1810 -6.5731 -10.6832 0.0000 C 0 0
1811 0.0935 -6.1100 0.0000 S 0 0
1812 1 2 1 0
1813 2 3 1 0
1814 3 4 2 0
1815 4 5 1 0
1816 5 6 2 0
1817 6 7 1 0
1818 6 8 1 0
1819 2 8 2 0
1820 8 9 1 0
1821 9 10 1 0
1822 10 11 2 0
1823 10 12 1 0
1824 12 13 2 0
1825 13 14 1 0
1826 14 15 2 0
1827 15 16 1 0
1828 16 17 1 0
1829 17 18 1 0
1830 18 19 2 0
1831 19 20 1 0
1832 20 21 2 0
1833 21 22 1 0
1834 21 23 1 0
1835 17 23 2 0
1836 19 24 1 0
1837 24 25 1 0
1838 25 26 1 0
1839 26 27 1 0
1840 27 28 1 0
1841 28 29 1 0
1842 29 30 1 0
1843 27 31 1 0
1844 31 32 1 0
1845 24 32 1 0
1846 15 33 1 0
1847 12 33 1 0
1848 M END
1849 > <mr_id>
1850 4272835
1851
1852 > <SMI>
1853 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
1854
1855 $$$$
1856
1857 SciTegic01171120562D
1858
1859 33 35 0 0 0 0 999 V2000
1860 -4.9447 3.6050 0.0000 C 0 0
1861 -3.9067 3.0027 0.0000 C 0 0
1862 -3.9091 1.5019 0.0000 O 0 0
1863 -2.6111 0.7486 0.0000 C 0 0
1864 -1.2964 1.4973 0.0000 C 0 0
1865 0.0000 0.7486 0.0000 C 0 0
1866 1.2964 1.4973 0.0000 N 0 0
1867 2.5929 0.7486 0.0000 C 0 0
1868 2.5929 -0.7486 0.0000 C 0 0
1869 3.8926 -1.4991 0.0000 C 0 0
1870 4.9319 -2.0991 0.0000 N 0 0
1871 1.2964 -1.4973 0.0000 C 0 0
1872 1.2995 -2.9981 0.0000 N 0 0
1873 2.6003 -3.7467 0.0000 C 0 0
1874 2.6056 -5.2467 0.0000 C 0 0
1875 3.9072 -5.9922 0.0000 C 0 0
1876 5.2037 -5.2377 0.0000 C 0 0
1877 6.2450 -5.8341 0.0000 F 0 0
1878 5.1985 -3.7377 0.0000 C 0 0
1879 6.2356 -3.1342 0.0000 Cl 0 0
1880 3.8969 -2.9922 0.0000 C 0 0
1881 0.0000 -0.7486 0.0000 C 0 0
1882 -1.2964 -1.4973 0.0000 C 0 0
1883 -2.6111 -0.7486 0.0000 C 0 0
1884 -3.9091 -1.5019 0.0000 N 0 0
1885 -3.9067 -3.0027 0.0000 C 0 0
1886 -2.8664 -3.6008 0.0000 O 0 0
1887 -5.2049 -3.7560 0.0000 C 0 0
1888 -5.2025 -5.2568 0.0000 C 0 0
1889 -6.5006 -6.0101 0.0000 C 0 0
1890 -6.4983 -7.5109 0.0000 N 0 0
1891 -7.5362 -8.1132 0.0000 C 0 0
1892 -5.4579 -8.1089 0.0000 C 0 0
1893 1 2 1 0
1894 2 3 1 0
1895 3 4 1 0
1896 4 5 1 0
1897 5 6 2 0
1898 6 7 1 0
1899 7 8 2 0
1900 8 9 1 0
1901 9 10 1 0
1902 10 11 3 0
1903 9 12 2 0
1904 12 13 1 0
1905 13 14 1 0
1906 14 15 1 0
1907 15 16 2 0
1908 16 17 1 0
1909 17 18 1 0
1910 17 19 2 0
1911 19 20 1 0
1912 19 21 1 0
1913 14 21 2 0
1914 12 22 1 0
1915 6 22 1 0
1916 22 23 2 0
1917 23 24 1 0
1918 4 24 2 0
1919 24 25 1 0
1920 25 26 1 0
1921 26 27 2 0
1922 26 28 1 0
1923 28 29 2 0
1924 29 30 1 0
1925 30 31 1 0
1926 31 32 1 0
1927 31 33 1 0
1928 M END
1929 > <mr_id>
1930 2423880
1931
1932 > <SMI>
1933 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
1934
1935 $$$$
1936
1937 SciTegic01171120562D
1938
1939 29 31 0 0 0 0 999 V2000
1940 -6.2404 5.8591 0.0000 C 0 0
1941 -5.2025 5.2568 0.0000 O 0 0
1942 -5.2049 3.7560 0.0000 C 0 0
1943 -3.9067 3.0027 0.0000 C 0 0
1944 -3.9091 1.5019 0.0000 O 0 0
1945 -2.6111 0.7486 0.0000 C 0 0
1946 -1.2964 1.4973 0.0000 C 0 0
1947 0.0000 0.7486 0.0000 C 0 0
1948 1.2964 1.4973 0.0000 N 0 0
1949 2.5929 0.7486 0.0000 C 0 0
1950 2.5929 -0.7486 0.0000 N 0 0
1951 1.2964 -1.4973 0.0000 C 0 0
1952 1.2995 -2.9981 0.0000 N 0 0
1953 2.6003 -3.7467 0.0000 C 0 0
1954 2.6056 -5.2467 0.0000 C 0 0
1955 3.9072 -5.9922 0.0000 C 0 0
1956 5.2037 -5.2377 0.0000 C 0 0
1957 5.1985 -3.7377 0.0000 C 0 0
1958 6.4956 -2.9828 0.0000 C 0 0
1959 7.5328 -2.3793 0.0000 C 0 0
1960 3.8969 -2.9922 0.0000 C 0 0
1961 0.0000 -0.7486 0.0000 C 0 0
1962 -1.2964 -1.4973 0.0000 C 0 0
1963 -2.6111 -0.7486 0.0000 C 0 0
1964 -3.9091 -1.5019 0.0000 O 0 0
1965 -3.9067 -3.0027 0.0000 C 0 0
1966 -5.2049 -3.7560 0.0000 C 0 0
1967 -5.2025 -5.2568 0.0000 O 0 0
1968 -6.2404 -5.8591 0.0000 C 0 0
1969 1 2 1 0
1970 2 3 1 0
1971 3 4 1 0
1972 4 5 1 0
1973 5 6 1 0
1974 6 7 1 0
1975 7 8 2 0
1976 8 9 1 0
1977 9 10 2 0
1978 10 11 1 0
1979 11 12 2 0
1980 12 13 1 0
1981 13 14 1 0
1982 14 15 1 0
1983 15 16 2 0
1984 16 17 1 0
1985 17 18 2 0
1986 18 19 1 0
1987 19 20 3 0
1988 18 21 1 0
1989 14 21 2 0
1990 12 22 1 0
1991 8 22 1 0
1992 22 23 2 0
1993 23 24 1 0
1994 6 24 2 0
1995 24 25 1 0
1996 25 26 1 0
1997 26 27 1 0
1998 27 28 1 0
1999 28 29 1 0
2000 M END
2001 > <mr_id>
2002 2050
2003
2004 > <SMI>
2005 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
2006
2007 $$$$
2008
2009 SciTegic01171120562D
2010
2011 28 31 0 0 1 0 999 V2000
2012 -1.2770 7.1982 0.0000 C 0 0
2013 -1.2813 5.9982 0.0000 N 0 0
2014 -2.5829 5.2528 0.0000 C 0 0
2015 -2.5882 3.7528 0.0000 C 0 0
2016 -1.2919 2.9980 0.0000 C 0 0 1 0 0 0
2017 0.0099 3.7437 0.0000 C 0 0 2 0 0 0
2018 1.0470 3.1401 0.0000 O 0 0
2019 0.0151 5.2437 0.0000 C 0 0
2020 -1.2964 1.4973 0.0000 C 0 0
2021 -2.6111 0.7486 0.0000 C 0 0
2022 -3.6486 1.3517 0.0000 O 0 0
2023 -2.6111 -0.7486 0.0000 C 0 0
2024 -1.2964 -1.4973 0.0000 C 0 0
2025 -1.2928 -2.6973 0.0000 O 0 0
2026 0.0000 -0.7486 0.0000 C 0 0
2027 1.2964 -1.4973 0.0000 C 0 0
2028 1.2964 -2.6973 0.0000 O 0 0
2029 2.5929 -0.7486 0.0000 C 0 0
2030 2.5929 0.7486 0.0000 C 0 0
2031 1.2964 1.4973 0.0000 O 0 0
2032 0.0000 0.7486 0.0000 C 0 0
2033 3.8926 1.4990 0.0000 C 0 0
2034 5.1905 0.7469 0.0000 C 0 0
2035 6.4908 1.4949 0.0000 C 0 0
2036 6.4931 2.9949 0.0000 C 0 0
2037 5.1953 3.7469 0.0000 C 0 0
2038 3.8951 2.9990 0.0000 C 0 0
2039 2.8568 3.6007 0.0000 Cl 0 0
2040 1 2 1 0
2041 2 3 1 0
2042 3 4 1 0
2043 4 5 1 0
2044 5 6 1 0
2045 6 7 1 1
2046 6 8 1 0
2047 2 8 1 0
2048 5 9 1 1
2049 9 10 1 0
2050 10 11 1 0
2051 10 12 2 0
2052 12 13 1 0
2053 13 14 1 0
2054 13 15 2 0
2055 15 16 1 0
2056 16 17 2 0
2057 16 18 1 0
2058 18 19 2 0
2059 19 20 1 0
2060 20 21 1 0
2061 9 21 2 0
2062 15 21 1 0
2063 19 22 1 0
2064 22 23 1 0
2065 23 24 2 0
2066 24 25 1 0
2067 25 26 2 0
2068 26 27 1 0
2069 22 27 2 0
2070 27 28 1 0
2071 M END
2072 > <mr_id>
2073 3645
2074
2075 > <SMI>
2076 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
2077
2078 $$$$
2079
2080 SciTegic01171120562D
2081
2082 31 34 0 0 0 0 999 V2000
2083 -3.9072 2.7019 0.0000 C 0 0
2084 -3.9091 1.5019 0.0000 O 0 0
2085 -2.6111 0.7486 0.0000 C 0 0
2086 -1.2964 1.4973 0.0000 C 0 0
2087 0.0000 0.7486 0.0000 C 0 0
2088 1.2964 1.4973 0.0000 N 0 0
2089 2.5929 0.7486 0.0000 C 0 0
2090 2.5929 -0.7486 0.0000 N 0 0
2091 1.2964 -1.4973 0.0000 C 0 0
2092 1.2995 -2.9981 0.0000 N 0 0
2093 2.6003 -3.7467 0.0000 C 0 0
2094 2.6056 -5.2467 0.0000 C 0 0
2095 3.9072 -5.9922 0.0000 C 0 0
2096 5.2037 -5.2377 0.0000 C 0 0
2097 6.2450 -5.8341 0.0000 F 0 0
2098 5.1985 -3.7377 0.0000 C 0 0
2099 6.2356 -3.1342 0.0000 Cl 0 0
2100 3.8969 -2.9922 0.0000 C 0 0
2101 0.0000 -0.7486 0.0000 C 0 0
2102 -1.2964 -1.4973 0.0000 C 0 0
2103 -2.6111 -0.7486 0.0000 C 0 0
2104 -3.9091 -1.5019 0.0000 O 0 0
2105 -3.9067 -3.0027 0.0000 C 0 0
2106 -5.2049 -3.7560 0.0000 C 0 0
2107 -5.2025 -5.2568 0.0000 C 0 0
2108 -6.5006 -6.0101 0.0000 N 0 0
2109 -6.5005 -7.5101 0.0000 C 0 0
2110 -7.7994 -8.2603 0.0000 C 0 0
2111 -9.0986 -7.5105 0.0000 O 0 0
2112 -9.0988 -6.0105 0.0000 C 0 0
2113 -7.7999 -5.2603 0.0000 C 0 0
2114 1 2 1 0
2115 2 3 1 0
2116 3 4 1 0
2117 4 5 2 0
2118 5 6 1 0
2119 6 7 2 0
2120 7 8 1 0
2121 8 9 2 0
2122 9 10 1 0
2123 10 11 1 0
2124 11 12 1 0
2125 12 13 2 0
2126 13 14 1 0
2127 14 15 1 0
2128 14 16 2 0
2129 16 17 1 0
2130 16 18 1 0
2131 11 18 2 0
2132 9 19 1 0
2133 5 19 1 0
2134 19 20 2 0
2135 20 21 1 0
2136 3 21 2 0
2137 21 22 1 0
2138 22 23 1 0
2139 23 24 1 0
2140 24 25 1 0
2141 25 26 1 0
2142 26 27 1 0
2143 27 28 1 0
2144 28 29 1 0
2145 29 30 1 0
2146 30 31 1 0
2147 26 31 1 0
2148 M END
2149 > <mr_id>
2150 7006
2151
2152 > <SMI>
2153 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
2154
2155 $$$$
2156
2157 SciTegic01171120562D
2158
2159 27 29 0 0 0 0 999 V2000
2160 2.5956 -2.7031 0.0000 C 0 0
2161 2.5973 -1.5031 0.0000 O 0 0
2162 1.2990 -0.7500 0.0000 C 0 0
2163 1.2990 0.7500 0.0000 C 0 0
2164 0.0000 1.5000 0.0000 C 0 0
2165 -1.2990 0.7500 0.0000 C 0 0
2166 -2.6003 1.4977 0.0000 C 0 0
2167 -3.8990 0.7455 0.0000 O 0 0
2168 -5.2003 1.4932 0.0000 C 0 0
2169 -5.2004 2.9933 0.0000 C 0 0
2170 -6.4995 3.7432 0.0000 C 0 0
2171 -7.7985 2.9932 0.0000 C 0 0
2172 -9.0998 3.7409 0.0000 C 0 0
2173 -10.3985 2.9886 0.0000 C 0 0
2174 -10.3933 1.4885 0.0000 C 0 0
2175 -11.6898 0.7340 0.0000 N 0 0
2176 -12.9914 1.4795 0.0000 C 0 0
2177 -14.0285 0.8758 0.0000 N 0 0
2178 -12.9966 2.9795 0.0000 N 0 0
2179 -11.7002 3.7340 0.0000 C 0 0
2180 -11.7044 4.9340 0.0000 N 0 0
2181 -7.7985 1.4932 0.0000 C 0 0
2182 -6.4994 0.7432 0.0000 C 0 0
2183 -6.5025 -0.7576 0.0000 O 0 0
2184 -7.5426 -1.3561 0.0000 C 0 0
2185 -1.2990 -0.7500 0.0000 C 0 0
2186 0.0000 -1.5000 0.0000 C 0 0
2187 1 2 1 0
2188 2 3 1 0
2189 3 4 1 0
2190 4 5 2 0
2191 5 6 1 0
2192 6 7 1 0
2193 7 8 1 0
2194 8 9 1 0
2195 9 10 1 0
2196 10 11 2 0
2197 11 12 1 0
2198 12 13 1 0
2199 13 14 1 0
2200 14 15 1 0
2201 15 16 2 0
2202 16 17 1 0
2203 17 18 1 0
2204 17 19 2 0
2205 19 20 1 0
2206 14 20 2 0
2207 20 21 1 0
2208 12 22 2 0
2209 22 23 1 0
2210 9 23 2 0
2211 23 24 1 0
2212 24 25 1 0
2213 6 26 2 0
2214 26 27 1 0
2215 3 27 2 0
2216 M END
2217 > <mr_id>
2218 4362210
2219
2220 > <SMI>
2221 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
2222
2223 $$$$
2224
2225 SciTegic01171120562D
2226
2227 31 34 0 0 0 0 999 V2000
2228 -4.6549 0.8867 0.0000 C 0 0
2229 -3.6187 1.4919 0.0000 N 0 0
2230 -2.3155 0.7475 0.0000 C 0 0
2231 -2.3155 -0.7475 0.0000 C 0 0
2232 -1.0028 -1.5132 0.0000 C 0 0
2233 0.2917 -0.7475 0.0000 C 0 0
2234 1.7138 -1.2033 0.0000 C 0 0
2235 2.0907 -2.3426 0.0000 C 0 0
2236 2.5889 0.0182 0.0000 N 0 0
2237 3.7889 0.0269 0.0000 C 0 0
2238 1.7138 1.2033 0.0000 N 0 0
2239 0.2917 0.7475 0.0000 C 0 0
2240 -1.0028 1.5132 0.0000 C 0 0
2241 -3.6267 2.9927 0.0000 C 0 0
2242 -4.9282 3.7385 0.0000 C 0 0
2243 -4.9331 5.2385 0.0000 C 0 0
2244 -3.6365 5.9928 0.0000 N 0 0
2245 -2.3350 5.2470 0.0000 C 0 0
2246 -1.0361 5.9990 0.0000 N 0 0
2247 0.2650 5.2510 0.0000 C 0 0
2248 1.5642 6.0006 0.0000 C 0 0
2249 2.8631 5.2504 0.0000 C 0 0
2250 2.8628 3.7504 0.0000 C 0 0
2251 3.9020 3.1502 0.0000 C 0 0
2252 1.5637 3.0006 0.0000 C 0 0
2253 0.2648 3.7509 0.0000 C 0 0
2254 1.5634 1.4998 0.0000 S 0 0
2255 2.6021 0.8990 0.0000 O 0 0
2256 0.5238 0.9004 0.0000 O 0 0
2257 1.5626 0.2998 0.0000 N 0 0
2258 -2.3301 3.7470 0.0000 N 0 0
2259 1 2 1 0
2260 2 3 1 0
2261 3 4 1 0
2262 4 5 2 0
2263 5 6 1 0
2264 6 7 2 0
2265 7 8 1 0
2266 7 9 1 0
2267 9 10 1 0
2268 9 11 1 0
2269 11 12 2 0
2270 6 12 1 0
2271 12 13 1 0
2272 3 13 2 0
2273 2 14 1 0
2274 14 15 1 0
2275 15 16 2 0
2276 16 17 1 0
2277 17 18 2 0
2278 18 19 1 0
2279 19 20 1 0
2280 20 21 1 0
2281 21 22 2 0
2282 22 23 1 0
2283 23 24 1 0
2284 23 25 2 0
2285 25 26 1 0
2286 20 26 2 0
2287 25 27 1 0
2288 27 28 2 0
2289 27 29 2 0
2290 27 30 1 0
2291 18 31 1 0
2292 14 31 2 0
2293 M END
2294 > <mr_id>
2295 4303161
2296
2297 > <SMI>
2298 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
2299
2300 $$$$
2301
2302 SciTegic01171120562D
2303
2304 37 41 0 0 0 0 999 V2000
2305 2.3383 -1.3500 0.0000 C 0 0
2306 1.2990 -0.7500 0.0000 N 0 0
2307 1.2990 0.7500 0.0000 C 0 0
2308 0.0000 1.5000 0.0000 C 0 0
2309 -1.2990 0.7500 0.0000 N 0 0
2310 -2.6003 1.4977 0.0000 C 0 0
2311 -3.8990 0.7455 0.0000 C 0 0
2312 -5.2007 1.4909 0.0000 C 0 0
2313 -6.4972 0.7364 0.0000 C 0 0
2314 -6.4920 -0.7636 0.0000 C 0 0
2315 -5.1903 -1.5091 0.0000 C 0 0
2316 -3.8939 -0.7546 0.0000 C 0 0
2317 -7.7876 -1.5212 0.0000 C 0 0
2318 -8.8299 -0.9266 0.0000 O 0 0
2319 -7.7802 -3.0220 0.0000 N 0 0
2320 -9.0758 -3.7796 0.0000 C 0 0
2321 -9.0707 -5.2796 0.0000 C 0 0
2322 -10.3671 -6.0341 0.0000 C 0 0
2323 -11.6687 -5.2886 0.0000 C 0 0
2324 -12.7059 -5.8922 0.0000 C 0 0
2325 -11.6740 -3.7886 0.0000 C 0 0
2326 -12.9748 -3.0401 0.0000 N 0 0
2327 -12.9779 -1.5393 0.0000 C 0 0
2328 -14.2769 -0.7892 0.0000 N 0 0
2329 -14.2770 0.7108 0.0000 C 0 0
2330 -12.9780 1.4608 0.0000 C 0 0
2331 -11.6789 0.7109 0.0000 C 0 0
2332 -11.6789 -0.7891 0.0000 N 0 0
2333 -10.3792 1.4613 0.0000 C 0 0
2334 -10.3768 2.9613 0.0000 C 0 0
2335 -9.0766 3.7093 0.0000 C 0 0
2336 -7.7787 2.9573 0.0000 C 0 0
2337 -7.7811 1.4573 0.0000 N 0 0
2338 -9.0813 0.7093 0.0000 C 0 0
2339 -10.3776 -3.0341 0.0000 C 0 0
2340 -1.2990 -0.7500 0.0000 C 0 0
2341 0.0000 -1.5000 0.0000 C 0 0
2342 1 2 1 0
2343 2 3 1 0
2344 3 4 1 0
2345 4 5 1 0
2346 5 6 1 0
2347 6 7 1 0
2348 7 8 1 0
2349 8 9 2 0
2350 9 10 1 0
2351 10 11 2 0
2352 11 12 1 0
2353 7 12 2 0
2354 10 13 1 0
2355 13 14 2 0
2356 13 15 1 0
2357 15 16 1 0
2358 16 17 1 0
2359 17 18 2 0
2360 18 19 1 0
2361 19 20 1 0
2362 19 21 2 0
2363 21 22 1 0
2364 22 23 1 0
2365 23 24 1 0
2366 24 25 2 0
2367 25 26 1 0
2368 26 27 2 0
2369 27 28 1 0
2370 23 28 2 0
2371 27 29 1 0
2372 29 30 1 0
2373 30 31 2 0
2374 31 32 1 0
2375 32 33 2 0
2376 33 34 1 0
2377 29 34 2 0
2378 21 35 1 0
2379 16 35 2 0
2380 5 36 1 0
2381 36 37 1 0
2382 2 37 1 0
2383 M END
2384 > <mr_id>
2385 2087
2386
2387 > <SMI>
2388 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
2389
2390 $$$$
2391
2392 SciTegic01171120562D
2393
2394 27 29 0 0 0 0 999 V2000
2395 4.0391 -6.2662 0.0000 N 0 0
2396 3.3372 -5.2929 0.0000 C 0 0
2397 3.8056 -3.8679 0.0000 N 0 0
2398 2.5951 -3.0039 0.0000 C 0 0
2399 2.5973 -1.5031 0.0000 N 0 0
2400 1.2990 -0.7500 0.0000 C 0 0
2401 1.2990 0.7500 0.0000 C 0 0
2402 0.0000 1.5000 0.0000 C 0 0
2403 -1.2990 0.7500 0.0000 C 0 0
2404 -1.2990 -0.7500 0.0000 C 0 0
2405 0.0000 -1.5000 0.0000 C 0 0
2406 -2.5988 1.5004 0.0000 S 0 0
2407 -2.5996 2.7004 0.0000 O 0 0
2408 -3.6378 0.9001 0.0000 O 0 0
2409 -3.6383 2.0999 0.0000 N 0 0
2410 1.3786 -3.8595 0.0000 N 0 0
2411 1.8372 -5.2877 0.0000 N 0 0
2412 0.9498 -6.4949 0.0000 C 0 0
2413 1.4321 -7.5937 0.0000 O 0 0
2414 -0.5420 -6.3307 0.0000 C 0 0
2415 -1.4322 -7.5380 0.0000 C 0 0
2416 -0.9518 -8.6377 0.0000 F 0 0
2417 -2.9229 -7.3709 0.0000 C 0 0
2418 -3.5234 -5.9963 0.0000 C 0 0
2419 -2.6333 -4.7890 0.0000 C 0 0
2420 -1.1427 -4.9561 0.0000 C 0 0
2421 -0.4306 -3.9902 0.0000 F 0 0
2422 1 2 1 0
2423 2 3 2 0
2424 3 4 1 0
2425 4 5 1 0
2426 5 6 1 0
2427 6 7 1 0
2428 7 8 2 0
2429 8 9 1 0
2430 9 10 2 0
2431 10 11 1 0
2432 6 11 2 0
2433 9 12 1 0
2434 12 13 2 0
2435 12 14 2 0
2436 12 15 1 0
2437 4 16 2 0
2438 16 17 1 0
2439 2 17 1 0
2440 17 18 1 0
2441 18 19 2 0
2442 18 20 1 0
2443 20 21 1 0
2444 21 22 1 0
2445 21 23 2 0
2446 23 24 1 0
2447 24 25 2 0
2448 25 26 1 0
2449 20 26 2 0
2450 26 27 1 0
2451 M END
2452 > <mr_id>
2453 4197090
2454
2455 > <SMI>
2456 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
2457
2458 $$$$
2459
2460 SciTegic01171120562D
2461
2462 40 44 0 0 0 0 999 V2000
2463 -12.6605 -0.2645 0.0000 C 0 0
2464 -11.9527 -1.2335 0.0000 S 0 0
2465 -12.4383 -2.3308 0.0000 O 0 0
2466 -13.1458 -1.3618 0.0000 O 0 0
2467 -10.4605 -1.0723 0.0000 C 0 0
2468 -9.8531 0.3001 0.0000 C 0 0
2469 -8.3610 0.4613 0.0000 N 0 0
2470 -7.7536 1.8337 0.0000 C 0 0
2471 -6.2640 1.9946 0.0000 C 0 0
2472 -5.5150 3.2942 0.0000 C 0 0
2473 -4.0476 2.9835 0.0000 C 0 0
2474 -3.9086 1.5029 0.0000 C 0 0
2475 -5.2594 0.8807 0.0000 O 0 0
2476 -2.6111 0.7486 0.0000 C 0 0
2477 -2.6111 -0.7486 0.0000 C 0 0
2478 -1.2964 -1.4973 0.0000 C 0 0
2479 0.0000 -0.7486 0.0000 C 0 0
2480 1.2964 -1.4973 0.0000 N 0 0
2481 2.5929 -0.7486 0.0000 C 0 0
2482 2.5929 0.7486 0.0000 N 0 0
2483 1.2964 1.4973 0.0000 C 0 0
2484 1.2995 2.9981 0.0000 N 0 0
2485 2.6003 3.7467 0.0000 C 0 0
2486 2.6056 5.2467 0.0000 C 0 0
2487 3.9072 5.9922 0.0000 C 0 0
2488 5.2037 5.2377 0.0000 C 0 0
2489 6.5045 5.9863 0.0000 O 0 0
2490 6.5075 7.4872 0.0000 C 0 0
2491 7.8083 8.2357 0.0000 C 0 0
2492 7.8136 9.7358 0.0000 C 0 0
2493 9.1152 10.4813 0.0000 C 0 0
2494 10.4116 9.7268 0.0000 C 0 0
2495 10.4065 8.2268 0.0000 C 0 0
2496 11.4437 7.6233 0.0000 F 0 0
2497 9.1049 7.4813 0.0000 C 0 0
2498 5.1985 3.7377 0.0000 C 0 0
2499 6.2356 3.1342 0.0000 Cl 0 0
2500 3.8969 2.9922 0.0000 C 0 0
2501 0.0000 0.7486 0.0000 C 0 0
2502 -1.2964 1.4973 0.0000 C 0 0
2503 1 2 1 0
2504 2 3 2 0
2505 2 4 2 0
2506 2 5 1 0
2507 5 6 1 0
2508 6 7 1 0
2509 7 8 1 0
2510 8 9 1 0
2511 9 10 2 0
2512 10 11 1 0
2513 11 12 2 0
2514 12 13 1 0
2515 9 13 1 0
2516 12 14 1 0
2517 14 15 1 0
2518 15 16 2 0
2519 16 17 1 0
2520 17 18 2 0
2521 18 19 1 0
2522 19 20 2 0
2523 20 21 1 0
2524 21 22 1 0
2525 22 23 1 0
2526 23 24 1 0
2527 24 25 2 0
2528 25 26 1 0
2529 26 27 1 0
2530 27 28 1 0
2531 28 29 1 0
2532 29 30 1 0
2533 30 31 2 0
2534 31 32 1 0
2535 32 33 2 0
2536 33 34 1 0
2537 33 35 1 0
2538 29 35 2 0
2539 26 36 2 0
2540 36 37 1 0
2541 36 38 1 0
2542 23 38 2 0
2543 21 39 2 0
2544 17 39 1 0
2545 39 40 1 0
2546 14 40 2 0
2547 M END
2548 > <mr_id>
2549 2424686
2550
2551 > <SMI>
2552 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
2553
2554 $$$$
2555
2556 SciTegic01171120562D
2557
2558 35 40 0 0 1 0 999 V2000
2559 -8.6033 -1.2070 0.0000 C 0 0
2560 -7.5631 -0.6087 0.0000 N 0 0
2561 -7.5616 0.5913 0.0000 C 0 0
2562 -6.2641 -1.3603 0.0000 C 0 0
2563 -4.9600 -0.6100 0.0000 C 0 0 2 0 0 0
2564 -3.6300 -1.3900 0.0000 C 0 0
2565 -2.2900 -0.6200 0.0000 C 0 0
2566 -0.9500 -1.3900 0.0000 N 0 0
2567 0.2800 -0.4900 0.0000 C 0 0
2568 1.5200 -1.4000 0.0000 C 0 0
2569 2.8600 -0.6200 0.0000 C 0 0
2570 2.8600 0.9100 0.0000 C 0 0
2571 4.3300 1.3900 0.0000 C 0 0
2572 4.6977 2.5323 0.0000 O 0 0
2573 5.2300 0.1400 0.0000 N 0 0
2574 4.3300 -1.0900 0.0000 C 0 0
2575 4.7095 -2.2284 0.0000 O 0 0
2576 1.5200 1.6700 0.0000 C 0 0
2577 0.2800 0.7700 0.0000 C 0 0
2578 -0.9500 1.6700 0.0000 N 0 0
2579 -2.2700 0.9100 0.0000 C 0 0
2580 -3.6200 1.6800 0.0000 C 0 0
2581 -4.9500 0.9200 0.0000 O 0 0
2582 -0.4800 3.1200 0.0000 C 0 0
2583 -1.2400 4.4600 0.0000 C 0 0
2584 -0.4700 5.8000 0.0000 C 0 0
2585 1.0500 5.8000 0.0000 C 0 0
2586 1.8200 4.4600 0.0000 C 0 0
2587 1.0500 3.1200 0.0000 C 0 0
2588 1.0400 -2.8600 0.0000 C 0 0
2589 1.8200 -4.2000 0.0000 C 0 0
2590 1.0400 -5.5400 0.0000 C 0 0
2591 -0.4900 -5.5300 0.0000 C 0 0
2592 -1.2500 -4.1900 0.0000 C 0 0
2593 -0.4800 -2.8600 0.0000 C 0 0
2594 1 2 1 0
2595 2 3 1 0
2596 2 4 1 0
2597 5 4 1 1
2598 5 6 1 0
2599 6 7 1 0
2600 7 8 1 0
2601 8 9 1 0
2602 9 10 2 0
2603 10 11 1 0
2604 11 12 2 0
2605 12 13 1 0
2606 13 14 2 0
2607 13 15 1 0
2608 15 16 1 0
2609 11 16 1 0
2610 16 17 2 0
2611 12 18 1 0
2612 18 19 2 0
2613 19 20 1 0
2614 20 21 1 0
2615 21 22 1 0
2616 22 23 1 0
2617 5 23 1 0
2618 20 24 1 0
2619 24 25 2 0
2620 25 26 1 0
2621 26 27 2 0
2622 27 28 1 0
2623 28 29 2 0
2624 18 29 1 0
2625 24 29 1 0
2626 10 30 1 0
2627 30 31 1 0
2628 31 32 2 0
2629 32 33 1 0
2630 33 34 2 0
2631 34 35 1 0
2632 8 35 1 0
2633 30 35 2 0
2634 M END
2635 > <mr_id>
2636 67
2637
2638 > <SMI>
2639 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
2640
2641 $$$$
2642
2643 SciTegic01171120562D
2644
2645 41 45 0 0 0 0 999 V2000
2646 -3.9072 2.7019 0.0000 C 0 0
2647 -3.9091 1.5019 0.0000 O 0 0
2648 -2.6111 0.7486 0.0000 C 0 0
2649 -1.2964 1.4973 0.0000 C 0 0
2650 0.0000 0.7486 0.0000 C 0 0
2651 1.2964 1.4973 0.0000 C 0 0
2652 2.5929 0.7486 0.0000 N 0 0
2653 2.5929 -0.7486 0.0000 C 0 0
2654 1.2964 -1.4973 0.0000 N 0 0
2655 0.0000 -0.7486 0.0000 C 0 0
2656 -1.2964 -1.4973 0.0000 C 0 0
2657 -2.6111 -0.7486 0.0000 C 0 0
2658 -3.9091 -1.5019 0.0000 O 0 0
2659 -3.9067 -3.0027 0.0000 C 0 0
2660 -5.2049 -3.7560 0.0000 C 0 0
2661 -5.2025 -5.2568 0.0000 C 0 0
2662 -6.5006 -6.0101 0.0000 N 0 0
2663 -6.5005 -7.5101 0.0000 C 0 0
2664 -7.7994 -8.2603 0.0000 C 0 0
2665 -9.0986 -7.5105 0.0000 C 0 0
2666 -9.0988 -6.0105 0.0000 C 0 0
2667 -7.7999 -5.2603 0.0000 C 0 0
2668 1.2964 2.9980 0.0000 N 0 0
2669 2.5942 3.7503 0.0000 C 0 0
2670 2.5918 5.2503 0.0000 C 0 0
2671 1.2915 5.9981 0.0000 N 0 0
2672 -0.0063 5.2460 0.0000 C 0 0
2673 -0.0038 3.7460 0.0000 C 0 0
2674 1.2859 7.4990 0.0000 C 0 0
2675 2.3231 8.1025 0.0000 O 0 0
2676 -0.0161 8.2454 0.0000 N 0 0
2677 -0.0217 9.7462 0.0000 C 0 0
2678 -1.3220 10.4941 0.0000 C 0 0
2679 -1.3245 11.9941 0.0000 C 0 0
2680 -0.0267 12.7463 0.0000 C 0 0
2681 -0.0261 14.2471 0.0000 O 0 0
2682 1.2735 14.9979 0.0000 C 0 0
2683 1.2739 16.1979 0.0000 C 0 0
2684 2.3127 14.3978 0.0000 C 0 0
2685 1.2736 11.9985 0.0000 C 0 0
2686 1.2761 10.4985 0.0000 C 0 0
2687 1 2 1 0
2688 2 3 1 0
2689 3 4 1 0
2690 4 5 2 0
2691 5 6 1 0
2692 6 7 2 0
2693 7 8 1 0
2694 8 9 2 0
2695 9 10 1 0
2696 5 10 1 0
2697 10 11 2 0
2698 11 12 1 0
2699 3 12 2 0
2700 12 13 1 0
2701 13 14 1 0
2702 14 15 1 0
2703 15 16 1 0
2704 16 17 1 0
2705 17 18 1 0
2706 18 19 1 0
2707 19 20 1 0
2708 20 21 1 0
2709 21 22 1 0
2710 17 22 1 0
2711 6 23 1 0
2712 23 24 1 0
2713 24 25 1 0
2714 25 26 1 0
2715 26 27 1 0
2716 27 28 1 0
2717 23 28 1 0
2718 26 29 1 0
2719 29 30 2 0
2720 29 31 1 0
2721 31 32 1 0
2722 32 33 1 0
2723 33 34 2 0
2724 34 35 1 0
2725 35 36 1 0
2726 36 37 1 0
2727 37 38 1 0
2728 37 39 1 0
2729 35 40 2 0
2730 40 41 1 0
2731 32 41 2 0
2732 M END
2733 > <mr_id>
2734 4291116
2735
2736 > <SMI>
2737 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
2738
2739 $$$$
2740
2741 SciTegic01171120562D
2742
2743 34 38 0 0 0 0 999 V2000
2744 -5.7794 -9.7727 0.0000 O 0 0
2745 -4.8342 -9.0333 0.0000 C 0 0
2746 -3.7215 -9.4825 0.0000 O 0 0
2747 -5.0445 -7.5473 0.0000 C 0 0
2748 -6.4347 -6.9838 0.0000 C 0 0
2749 -6.6418 -5.4982 0.0000 C 0 0
2750 -5.4588 -4.5759 0.0000 C 0 0
2751 -5.6629 -3.0890 0.0000 N 0 0
2752 -4.4777 -2.1678 0.0000 C 0 0
2753 -4.6909 -0.7107 0.0000 N 0 0
2754 -3.5360 0.2310 0.0000 C 0 0
2755 -2.1322 -0.3021 0.0000 C 0 0
2756 -1.1017 0.7996 0.0000 C 0 0
2757 0.4087 0.6930 0.0000 N 0 0
2758 1.2438 -0.5686 0.0000 C 0 0
2759 2.7297 -0.3578 0.0000 C 0 0
2760 3.5918 -1.5905 0.0000 C 0 0
2761 3.0835 -2.6775 0.0000 F 0 0
2762 5.0862 -1.4619 0.0000 C 0 0
2763 5.7221 -0.1033 0.0000 C 0 0
2764 4.8635 1.1267 0.0000 C 0 0
2765 3.3690 0.9981 0.0000 C 0 0
2766 2.6835 1.9830 0.0000 F 0 0
2767 0.7996 -1.9901 0.0000 C 0 0
2768 1.9546 -2.9496 0.0000 C 0 0
2769 1.7236 -4.4422 0.0000 C 0 0
2770 2.6594 -5.1934 0.0000 Cl 0 0
2771 0.3554 -4.9752 0.0000 C 0 0
2772 -0.8174 -3.9980 0.0000 C 0 0
2773 -0.5686 -2.5587 0.0000 C 0 0
2774 -1.8835 -1.8124 0.0000 C 0 0
2775 -3.0918 -2.7364 0.0000 N 0 0
2776 -4.0686 -5.1394 0.0000 C 0 0
2777 -3.8615 -6.6251 0.0000 C 0 0
2778 1 2 1 0
2779 2 3 2 0
2780 2 4 1 0
2781 4 5 1 0
2782 5 6 2 0
2783 6 7 1 0
2784 7 8 1 0
2785 8 9 1 0
2786 9 10 1 0
2787 10 11 2 0
2788 11 12 1 0
2789 12 13 1 0
2790 13 14 1 0
2791 14 15 2 0
2792 15 16 1 0
2793 16 17 1 0
2794 17 18 1 0
2795 17 19 2 0
2796 19 20 1 0
2797 20 21 2 0
2798 21 22 1 0
2799 16 22 2 0
2800 22 23 1 0
2801 15 24 1 0
2802 24 25 2 0
2803 25 26 1 0
2804 26 27 1 0
2805 26 28 2 0
2806 28 29 1 0
2807 29 30 2 0
2808 24 30 1 0
2809 30 31 1 0
2810 12 31 2 0
2811 31 32 1 0
2812 9 32 2 0
2813 7 33 2 0
2814 33 34 1 0
2815 4 34 2 0
2816 M END
2817 > <mr_id>
2818 4297285
2819
2820 > <SMI>
2821 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
2822
2823 $$$$