Mercurial > repos > bgruening > ctb_im_conformers

comparison test-data/standardize_output2.sdf @ 0:b6cdd73f0c14 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 05:25:54 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:b6cdd73f0c14
1
2 RDKit 2D
3
4 26 30 0 0 0 0 0 0 0 0999 V2000
5 -8.6396 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 -7.6023 1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 -7.6071 3.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 -6.3104 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 -5.0090 3.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 -5.0040 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -6.3008 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 -3.7006 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 -2.5059 -2.8197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16 -1.2156 -3.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -1.2329 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -2.5404 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 -3.8308 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -3.8135 -3.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 2.4732 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30 -2.4915 1.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31 1 2 1 0
32 2 3 2 0
33 3 4 1 0
34 4 5 2 0
35 5 6 1 0
36 6 7 2 0
37 2 7 1 0
38 6 8 1 0
39 8 9 2 0
40 9 10 1 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 2 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 1 0
59 25 26 2 0
60 8 26 1 0
61 M END
62 > <mr_id> (1)
63 4358263
64
65 > <SMI> (1)
66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
67
68 $$$$
69
70 RDKit 2D
71
72 43 51 0 0 1 0 0 0 0 0999 V2000
73 -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74 -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
78 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
79 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
80 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
81 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
82 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
83 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
86 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
89 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
91 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
92 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
93 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
94 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
95 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
96 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
97 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
98 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
99 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
100 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
101 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
102 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
103 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
104 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
105 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
106 -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
107 -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108 -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109 -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
110 -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
111 -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112 -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
113 -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
114 -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
115 -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 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 2 0
128 12 13 1 0
129 13 14 2 0
130 14 15 1 0
131 15 16 2 0
132 11 16 1 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 2 0
144 26 27 1 0
145 27 28 2 0
146 28 29 1 0
147 29 30 2 0
148 25 30 1 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 2 0
162 39 40 1 0
163 40 41 2 0
164 41 42 1 0
165 42 43 2 0
166 38 43 1 0
167 M END
168 > <mr_id> (2)
169 8573
170
171 > <SMI> (2)
172 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
173
174 $$$$
175
176 RDKit 2D
177
178 25 28 0 0 0 0 0 0 0 0999 V2000
179 -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
180 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
181 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
182 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
183 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
184 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
185 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
186 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
187 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
188 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
189 -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
190 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
191 -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
192 -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
193 -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
194 -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
195 -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
196 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
197 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
198 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
199 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
200 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
201 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
202 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
203 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
204 1 2 1 0
205 2 3 2 0
206 3 4 1 0
207 4 5 2 0
208 5 6 1 0
209 6 7 1 0
210 7 8 2 0
211 8 9 1 0
212 9 10 2 0
213 10 11 1 0
214 11 12 1 0
215 12 13 2 0
216 13 14 1 0
217 14 15 2 0
218 15 16 1 0
219 16 17 2 0
220 12 17 1 0
221 10 18 1 0
222 18 19 2 0
223 19 20 1 0
224 20 21 2 0
225 21 22 1 0
226 22 23 2 0
227 7 23 1 0
228 18 23 1 0
229 5 24 1 0
230 24 25 2 0
231 2 25 1 0
232 M END
233 > <mr_id> (3)
234 4027
235
236 > <SMI> (3)
237 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
238
239 $$$$
240
241 RDKit 2D
242
243 26 28 0 0 1 0 0 0 0 0999 V2000
244 -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
245 -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
246 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
247 -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
248 -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
249 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
250 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
251 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
252 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
253 -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
254 -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
255 -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
256 -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
257 -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
258 -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
259 -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260 -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
261 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
262 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
263 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
265 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
266 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
267 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
268 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
269 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
270 1 2 1 0
271 3 2 1 1
272 3 4 1 0
273 4 5 1 0
274 3 6 1 0
275 6 7 1 0
276 7 8 2 0
277 8 9 1 0
278 9 10 1 0
279 10 11 1 0
280 11 12 1 0
281 12 13 2 0
282 13 14 1 0
283 14 15 2 0
284 15 16 1 0
285 16 17 2 0
286 12 17 1 0
287 9 18 2 0
288 18 19 1 0
289 19 20 2 0
290 20 21 1 0
291 21 22 1 0
292 22 23 1 0
293 22 24 1 0
294 21 25 1 0
295 18 25 1 0
296 25 26 2 0
297 7 26 1 0
298 M END
299 > <mr_id> (4)
300 600
301
302 > <SMI> (4)
303 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
304
305 $$$$
306
307 RDKit 2D
308
309 25 28 0 0 0 0 0 0 0 0999 V2000
310 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
311 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
312 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
313 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
314 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
315 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
316 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
317 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
318 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
319 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
320 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
321 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
322 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
323 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
324 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
325 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
326 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
327 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
328 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
329 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
330 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
331 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
332 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
333 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
334 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
335 1 2 1 0
336 2 3 2 0
337 3 4 1 0
338 4 5 2 0
339 5 6 1 0
340 6 7 2 0
341 2 7 1 0
342 5 8 1 0
343 8 9 2 0
344 9 10 1 0
345 10 11 2 0
346 11 12 1 0
347 8 12 1 0
348 11 13 1 0
349 13 14 2 0
350 14 15 1 0
351 15 16 2 0
352 16 17 1 0
353 17 18 2 0
354 13 18 1 0
355 10 19 1 0
356 19 20 2 0
357 20 21 1 0
358 21 22 2 0
359 22 23 1 0
360 22 24 1 0
361 24 25 2 0
362 19 25 1 0
363 M END
364 > <mr_id> (5)
365 8393
366
367 > <SMI> (5)
368 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
369
370 $$$$
371
372 RDKit 2D
373
374 27 30 0 0 0 0 0 0 0 0999 V2000
375 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
377 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
378 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
379 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
380 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
381 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
382 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
383 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
384 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
385 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
386 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
387 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
388 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
397 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
398 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
399 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
400 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
401 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
402 1 2 1 0
403 3 2 1 0
404 2 4 1 0
405 4 5 2 0
406 4 6 1 0
407 5 7 1 0
408 8 6 2 0
409 7 9 2 0
410 9 8 1 0
411 9 10 1 0
412 10 11 2 0
413 10 12 1 0
414 11 13 1 0
415 14 12 1 0
416 13 14 2 0
417 13 15 1 0
418 14 16 1 0
419 15 17 2 0
420 15 18 1 0
421 16 19 2 0
422 16 20 1 0
423 17 21 1 0
424 22 18 2 0
425 19 23 1 0
426 24 20 2 0
427 21 25 2 0
428 25 22 1 0
429 23 26 2 0
430 26 24 1 0
431 25 27 1 0
432 M CHG 2 2 1 3 -1
433 M END
434 > <mr_id> (6)
435 3250
436
437 > <SMI> (6)
438 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
439
440 $$$$
441
442 RDKit 2D
443
444 29 33 0 0 0 0 0 0 0 0999 V2000
445 -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
446 -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
447 -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
448 -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
449 -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
450 -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
451 -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
452 -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
453 -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
454 -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
455 -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
456 -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
457 -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
458 -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
459 -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
460 -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
461 -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
462 -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
463 -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
464 -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
465 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
466 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
467 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
468 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
469 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
470 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
471 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
472 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
473 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
474 1 2 1 0
475 2 3 2 0
476 2 4 1 0
477 4 5 2 0
478 5 6 1 0
479 6 7 2 0
480 7 8 1 0
481 8 9 2 0
482 4 9 1 0
483 7 10 1 0
484 10 11 2 0
485 11 12 1 0
486 12 13 2 0
487 13 14 1 0
488 10 14 1 0
489 13 15 1 0
490 15 16 2 0
491 16 17 1 0
492 17 18 2 0
493 18 19 1 0
494 19 20 2 0
495 15 20 1 0
496 12 21 1 0
497 21 22 2 0
498 22 23 1 0
499 23 24 2 0
500 24 25 1 0
501 25 26 1 0
502 26 27 1 0
503 27 28 1 0
504 24 28 1 0
505 28 29 2 0
506 21 29 1 0
507 M END
508 > <mr_id> (7)
509 4347423
510
511 > <SMI> (7)
512 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
513
514 $$$$
515
516 RDKit 2D
517
518 32 34 0 0 0 0 0 0 0 0999 V2000
519 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
520 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
521 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
522 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
523 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
524 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
525 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
526 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
527 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
528 -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
529 -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
530 -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531 -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
532 -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
533 -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
534 -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
535 -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
536 -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
537 -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
538 -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
539 -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
540 -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
541 -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
542 -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
543 -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
544 -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
545 -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
546 -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
547 -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
548 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
549 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
550 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
551 1 2 1 0
552 2 3 1 0
553 3 4 2 0
554 3 5 1 0
555 5 6 2 0
556 6 7 1 0
557 7 8 1 0
558 8 9 1 0
559 9 10 2 0
560 10 11 1 0
561 11 12 2 0
562 12 13 1 0
563 13 14 1 0
564 14 15 2 0
565 14 16 1 0
566 16 17 1 0
567 17 18 2 0
568 18 19 1 0
569 19 20 2 0
570 20 21 1 0
571 20 22 1 0
572 22 23 2 0
573 17 23 1 0
574 22 24 1 0
575 24 25 1 0
576 24 26 1 0
577 24 27 1 0
578 12 28 1 0
579 28 29 2 0
580 9 29 1 0
581 7 30 2 0
582 30 31 1 0
583 31 32 2 0
584 5 32 1 0
585 M END
586 > <mr_id> (8)
587 4255941
588
589 > <SMI> (8)
590 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
591
592 $$$$
593
594 RDKit 2D
595
596 35 42 0 0 1 0 0 0 0 0999 V2000
597 -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
598 -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
599 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
600 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
601 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
602 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
603 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
604 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
605 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
606 -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
607 -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
608 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
609 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
610 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
611 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
612 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
613 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
614 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
615 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
616 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
617 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
618 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
619 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
620 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
621 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
622 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
623 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
624 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
625 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
626 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
627 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
628 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
629 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
630 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
631 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
632 1 2 1 0
633 3 2 1 6
634 3 4 1 0
635 5 4 1 6
636 5 6 1 0
637 6 7 1 0
638 7 8 1 1
639 7 9 1 0
640 3 9 1 0
641 9 10 1 6
642 10 11 1 0
643 7 12 1 0
644 12 13 1 0
645 13 14 2 0
646 14 15 1 0
647 15 16 2 0
648 16 17 1 0
649 17 18 2 0
650 13 18 1 0
651 18 19 1 0
652 19 20 1 0
653 20 21 1 0
654 21 22 1 0
655 22 23 1 0
656 23 24 2 0
657 23 25 1 0
658 20 25 2 0
659 25 26 1 0
660 26 27 1 0
661 27 28 2 0
662 28 29 1 0
663 29 30 2 0
664 30 31 1 0
665 31 32 2 0
666 27 32 1 0
667 32 33 1 0
668 5 33 1 0
669 33 34 1 0
670 26 34 2 0
671 34 35 1 0
672 12 35 1 0
673 19 35 2 0
674 M END
675 > <mr_id> (9)
676 66
677
678 > <SMI> (9)
679 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
680
681 $$$$
682
683 RDKit 2D
684
685 32 35 0 0 1 0 0 0 0 0999 V2000
686 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
687 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
688 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
689 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
690 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
691 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
692 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
693 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
694 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
695 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
696 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
697 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
698 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
699 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
700 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
701 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
702 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
703 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
704 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
705 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
706 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
707 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
708 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
709 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
710 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
711 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
712 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
713 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
714 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
715 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
716 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
717 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
718 1 2 1 0
719 2 3 1 0
720 3 4 1 0
721 4 5 1 0
722 5 6 2 0
723 6 7 1 0
724 7 8 2 0
725 7 9 1 0
726 9 10 1 0
727 10 11 2 0
728 11 12 1 0
729 12 13 2 0
730 13 14 1 0
731 13 15 1 0
732 15 16 2 0
733 6 16 1 0
734 10 16 1 0
735 4 17 2 0
736 17 18 1 0
737 17 19 1 0
738 2 19 2 0
739 19 20 1 0
740 20 21 2 0
741 20 22 1 0
742 22 23 1 0
743 23 24 1 0
744 24 25 1 6
745 24 26 1 0
746 26 27 1 0
747 27 28 1 0
748 28 29 1 0
749 29 30 1 0
750 30 31 1 0
751 31 32 1 0
752 27 32 1 0
753 M END
754 > <mr_id> (10)
755 4362206
756
757 > <SMI> (10)
758 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
759
760 $$$$
761
762 RDKit 2D
763
764 33 37 0 0 0 0 0 0 0 0999 V2000
765 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
766 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
767 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
768 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
769 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
770 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
771 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
772 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
773 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
774 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
775 -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
776 -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
777 -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
778 -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
779 -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
780 -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
781 -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
782 -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
783 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
784 -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
785 -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
786 -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
787 -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
788 -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
789 -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
790 -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
791 -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
792 -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
793 -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
794 -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
795 -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
796 -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
797 -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
798 1 2 1 0
799 2 3 1 0
800 3 4 1 0
801 4 5 1 0
802 5 6 1 0
803 6 7 1 0
804 2 7 1 0
805 5 8 1 0
806 8 9 2 0
807 9 10 1 0
808 10 11 1 0
809 11 12 1 0
810 12 13 2 0
811 13 14 1 0
812 14 15 1 0
813 14 16 2 0
814 16 17 1 0
815 12 17 1 0
816 10 18 2 0
817 18 19 1 0
818 19 20 1 0
819 20 21 1 0
820 21 22 2 0
821 22 23 1 0
822 23 24 2 0
823 24 25 1 0
824 25 26 1 0
825 26 27 2 0
826 26 28 1 0
827 28 29 1 0
828 29 30 1 0
829 28 30 1 0
830 24 31 1 0
831 31 32 2 0
832 21 32 1 0
833 19 33 2 0
834 8 33 1 0
835 M END
836 > <mr_id> (11)
837 4270681
838
839 > <SMI> (11)
840 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
841
842 $$$$
843
844 RDKit 2D
845
846 28 31 0 0 0 0 0 0 0 0999 V2000
847 -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
848 -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
849 -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
850 -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
851 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
852 -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
853 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
854 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
855 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
856 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
857 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
858 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
859 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
860 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
861 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
862 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
863 -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
864 -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
865 -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
866 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
867 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
868 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
869 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
870 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
871 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
872 -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
873 -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
874 -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
875 1 2 1 0
876 2 3 2 0
877 3 4 1 0
878 4 5 2 0
879 5 6 1 0
880 6 7 1 0
881 7 8 1 0
882 8 9 2 0
883 9 10 1 0
884 10 11 2 0
885 11 12 1 0
886 12 13 2 0
887 13 14 1 0
888 13 15 1 0
889 15 16 2 0
890 16 17 1 0
891 17 18 2 0
892 12 18 1 0
893 18 19 1 0
894 11 20 1 0
895 20 21 2 0
896 20 22 1 0
897 22 23 2 0
898 23 24 1 0
899 10 24 1 0
900 24 25 1 0
901 7 25 2 0
902 5 26 1 0
903 26 27 1 0
904 26 28 2 0
905 2 28 1 0
906 M END
907 > <mr_id> (12)
908 13932
909
910 > <SMI> (12)
911 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
912
913 $$$$
914
915 RDKit 2D
916
917 30 33 0 0 0 0 0 0 0 0999 V2000
918 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
919 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
920 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
921 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
922 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
923 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
924 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
925 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
926 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
927 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
928 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
929 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
930 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
931 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
932 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
933 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
934 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
935 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
936 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
937 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
938 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
939 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
940 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
941 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
942 -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
943 -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
944 -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
945 -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
946 -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
947 -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
948 1 2 1 0
949 2 3 1 0
950 3 4 2 0
951 4 5 1 0
952 5 6 2 0
953 6 7 1 0
954 7 8 1 0
955 8 9 2 0
956 9 10 1 0
957 10 11 2 0
958 11 12 1 0
959 11 13 1 0
960 13 14 2 0
961 8 14 1 0
962 14 15 1 0
963 6 16 1 0
964 16 17 2 0
965 17 18 1 0
966 18 19 2 0
967 5 19 1 0
968 19 20 1 0
969 20 21 2 0
970 3 21 1 0
971 21 22 1 0
972 22 23 1 0
973 23 24 1 0
974 24 25 1 0
975 25 26 1 0
976 26 27 1 0
977 27 28 1 0
978 27 29 1 0
979 29 30 1 0
980 24 30 1 0
981 M END
982 > <mr_id> (13)
983 13669
984
985 > <SMI> (13)
986 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
987
988 $$$$
989
990 RDKit 2D
991
992 28 31 0 0 0 0 0 0 0 0999 V2000
993 -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
994 -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
995 -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
996 -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
997 -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
998 -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
999 -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1000 -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1001 -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1002 -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1003 -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1004 -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1005 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1006 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1007 -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1008 -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1009 -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1010 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1013 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1014 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1016 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1017 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1019 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 1 2 1 0
1022 2 3 2 0
1023 3 4 1 0
1024 4 5 2 0
1025 5 6 1 0
1026 5 7 1 0
1027 7 8 1 0
1028 8 9 1 0
1029 9 10 2 0
1030 9 11 1 0
1031 11 12 1 0
1032 12 13 2 0
1033 13 14 1 0
1034 14 15 2 0
1035 15 16 1 0
1036 16 17 2 0
1037 12 17 1 0
1038 15 18 1 0
1039 18 19 2 0
1040 19 20 1 0
1041 20 21 2 0
1042 21 22 1 0
1043 22 23 1 0
1044 23 24 1 0
1045 24 25 2 0
1046 25 26 1 0
1047 25 27 1 0
1048 18 27 1 0
1049 22 27 2 0
1050 7 28 2 0
1051 2 28 1 0
1052 M END
1053 > <mr_id> (14)
1054 4343227
1055
1056 > <SMI> (14)
1057 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
1058
1059 $$$$
1060
1061 RDKit 2D
1062
1063 28 31 0 0 0 0 0 0 0 0999 V2000
1064 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1065 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1066 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1067 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1068 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1069 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1070 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1071 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1072 -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1073 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1075 -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1076 -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1077 -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1078 -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1079 -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1080 -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1081 -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1082 -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1083 -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1084 -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1085 -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1086 -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1087 -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1088 -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1089 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1090 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1091 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1092 1 2 1 0
1093 2 3 1 0
1094 2 4 1 0
1095 4 5 1 0
1096 5 6 1 0
1097 6 7 2 0
1098 7 8 1 0
1099 8 9 1 0
1100 9 10 1 0
1101 10 11 2 0
1102 10 12 1 0
1103 12 13 2 0
1104 13 14 1 0
1105 14 15 2 0
1106 15 16 1 0
1107 16 17 2 0
1108 12 17 1 0
1109 17 18 1 0
1110 18 19 1 0
1111 19 20 1 0
1112 20 21 2 0
1113 21 22 1 0
1114 22 23 2 0
1115 23 24 1 0
1116 24 25 2 0
1117 20 25 1 0
1118 8 26 2 0
1119 26 27 1 0
1120 27 28 2 0
1121 6 28 1 0
1122 2 28 1 0
1123 M END
1124 > <mr_id> (15)
1125 4309480
1126
1127 > <SMI> (15)
1128 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
1129
1130 $$$$
1131
1132 RDKit 2D
1133
1134 38 41 0 0 0 0 0 0 0 0999 V2000
1135 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1136 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1137 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1138 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1139 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1140 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1141 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1147 -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1148 -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1149 -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1150 -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1151 -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1152 -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1153 -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1155 -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1156 -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1157 -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1158 -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1159 -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1160 -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1161 -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1162 -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1163 -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1164 -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1165 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1166 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1167 -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1168 -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1169 -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1170 -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1171 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1172 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1173 1 2 1 0
1174 2 3 1 0
1175 3 4 1 0
1176 4 5 1 0
1177 5 6 1 0
1178 6 7 1 0
1179 7 8 1 0
1180 8 9 2 0
1181 9 10 1 0
1182 10 11 2 0
1183 11 12 1 0
1184 12 13 1 0
1185 13 14 2 0
1186 13 15 1 0
1187 15 16 1 0
1188 16 17 2 0
1189 17 18 1 0
1190 18 19 2 0
1191 19 20 1 0
1192 20 21 1 0
1193 21 22 2 0
1194 22 23 1 0
1195 23 24 1 0
1196 24 25 1 0
1197 23 26 2 0
1198 26 27 1 0
1199 27 28 2 0
1200 21 28 1 0
1201 19 29 1 0
1202 29 30 2 0
1203 16 30 1 0
1204 11 31 1 0
1205 31 32 2 0
1206 8 32 1 0
1207 32 33 1 0
1208 33 34 1 0
1209 33 35 1 0
1210 33 36 1 0
1211 6 37 1 0
1212 37 38 1 0
1213 3 38 1 0
1214 M END
1215 > <mr_id> (16)
1216 4210240
1217
1218 > <SMI> (16)
1219 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
1220
1221 $$$$
1222
1223 RDKit 2D
1224
1225 37 40 0 0 0 0 0 0 0 0999 V2000
1226 -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1227 -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1228 -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1229 -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1230 -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1231 -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1232 -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1233 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1234 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1235 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1236 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1240 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1241 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1242 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1243 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1244 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1245 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1246 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1247 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1248 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1249 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1250 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1251 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1252 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1253 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1254 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1255 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1256 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1257 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1258 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1259 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1260 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1261 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1262 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1263 1 2 1 0
1264 2 3 1 0
1265 3 4 1 0
1266 4 5 1 0
1267 5 6 1 0
1268 3 7 1 0
1269 7 8 1 0
1270 8 9 1 0
1271 9 10 1 0
1272 10 11 1 0
1273 11 12 2 0
1274 12 13 1 0
1275 13 14 2 0
1276 14 15 1 0
1277 15 16 1 0
1278 16 17 1 0
1279 17 18 1 0
1280 18 19 2 0
1281 19 20 1 0
1282 20 21 1 0
1283 21 22 2 0
1284 21 23 1 0
1285 23 24 1 0
1286 24 25 2 0
1287 25 26 1 0
1288 26 27 2 0
1289 27 28 1 0
1290 28 29 1 0
1291 28 30 2 0
1292 24 30 1 0
1293 19 31 1 0
1294 31 32 1 0
1295 17 32 2 0
1296 15 33 2 0
1297 33 34 1 0
1298 34 35 2 0
1299 35 36 1 0
1300 14 36 1 0
1301 36 37 2 0
1302 11 37 1 0
1303 M END
1304 > <mr_id> (17)
1305 4345887
1306
1307 > <SMI> (17)
1308 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
1309
1310 $$$$
1311
1312 RDKit 2D
1313
1314 39 43 0 0 0 0 0 0 0 0999 V2000
1315 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1316 -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1317 -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1318 -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1319 -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1320 -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1321 -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1322 -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1323 -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1324 -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1325 -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1326 -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1327 -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1328 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1329 -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1330 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1331 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1332 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1333 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1334 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1335 -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1336 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1337 -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1338 -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1339 -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1340 -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1341 -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1342 -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1343 -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1344 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1345 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1346 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1347 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1348 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1349 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1350 -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1351 -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1352 -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1353 -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1354 1 2 1 0
1355 2 3 2 0
1356 3 4 1 0
1357 4 5 2 0
1358 5 6 1 0
1359 6 7 2 0
1360 2 7 1 0
1361 5 8 1 0
1362 8 9 1 0
1363 9 10 2 0
1364 10 11 1 0
1365 11 12 2 0
1366 8 12 1 0
1367 12 13 1 0
1368 13 14 1 0
1369 14 15 2 0
1370 14 16 1 0
1371 16 17 1 0
1372 17 18 2 0
1373 18 19 1 0
1374 19 20 2 0
1375 20 21 1 0
1376 21 22 1 0
1377 22 23 1 0
1378 23 24 1 0
1379 24 25 1 0
1380 25 26 1 0
1381 26 27 1 0
1382 27 28 1 0
1383 28 29 1 0
1384 24 29 1 0
1385 20 30 1 0
1386 30 31 2 0
1387 31 32 1 0
1388 32 33 2 0
1389 33 34 1 0
1390 34 35 2 0
1391 17 35 1 0
1392 30 35 1 0
1393 10 36 1 0
1394 36 37 1 0
1395 36 38 1 0
1396 36 39 1 0
1397 M END
1398 > <mr_id> (18)
1399 7815
1400
1401 > <SMI> (18)
1402 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
1403
1404 $$$$
1405
1406 RDKit 2D
1407
1408 25 27 0 0 0 0 0 0 0 0999 V2000
1409 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1410 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1411 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1412 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1413 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1414 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1415 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1416 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1417 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1418 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1419 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1420 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1421 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1422 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1423 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1424 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1425 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1426 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1428 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1429 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1430 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1431 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1432 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1433 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1434 1 2 1 0
1435 2 3 1 0
1436 2 4 1 0
1437 2 5 1 0
1438 5 6 2 0
1439 6 7 1 0
1440 7 8 2 0
1441 8 9 1 0
1442 9 10 1 0
1443 10 11 1 0
1444 11 12 2 0
1445 12 13 1 0
1446 13 14 2 0
1447 14 15 1 0
1448 15 16 1 0
1449 16 17 2 0
1450 16 18 1 0
1451 18 19 1 0
1452 19 20 1 0
1453 20 21 1 0
1454 21 22 1 0
1455 22 23 1 0
1456 18 23 1 0
1457 14 24 1 0
1458 11 24 1 0
1459 8 25 1 0
1460 5 25 1 0
1461 M END
1462 > <mr_id> (19)
1463 4209966
1464
1465 > <SMI> (19)
1466 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
1467
1468 $$$$
1469
1470 RDKit 2D
1471
1472 29 33 0 0 0 0 0 0 0 0999 V2000
1473 -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1474 -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1475 -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1476 -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1477 -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1478 -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1479 -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1480 -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1482 -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1483 -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1484 -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1485 -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1486 -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1487 -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1488 -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1489 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1490 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1491 -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1492 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1493 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1494 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1495 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1496 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1497 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1498 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1499 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1500 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1501 -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1502 1 2 1 0
1503 2 3 1 0
1504 3 4 1 0
1505 4 5 1 0
1506 5 6 1 0
1507 6 7 1 0
1508 2 7 1 0
1509 5 8 1 0
1510 8 9 2 0
1511 9 10 1 0
1512 10 11 2 0
1513 11 12 1 0
1514 12 13 2 0
1515 13 14 1 0
1516 14 15 1 0
1517 11 15 1 0
1518 15 16 2 0
1519 8 16 1 0
1520 13 17 1 0
1521 17 18 2 0
1522 18 19 1 0
1523 18 20 1 0
1524 20 21 2 0
1525 21 22 1 0
1526 21 23 1 0
1527 23 24 2 0
1528 24 25 1 0
1529 25 26 2 0
1530 20 26 1 0
1531 26 27 1 0
1532 27 28 1 0
1533 17 28 1 0
1534 28 29 2 0
1535 M END
1536 > <mr_id> (20)
1537 4362207
1538
1539 > <SMI> (20)
1540 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
1541
1542 $$$$
1543
1544 RDKit 2D
1545
1546 37 41 0 0 0 0 0 0 0 0999 V2000
1547 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1548 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1549 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1550 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1551 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1553 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1555 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1556 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1557 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1558 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1559 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1560 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1561 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1562 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1563 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1564 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1565 -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1566 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1567 -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1568 -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1569 -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1570 -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1571 -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1572 -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1573 -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1574 -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1575 -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1576 -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1577 -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1578 -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1579 -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1580 -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1581 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1582 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1583 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1584 1 2 1 0
1585 2 3 1 0
1586 3 4 1 0
1587 4 5 1 0
1588 5 6 2 0
1589 6 7 1 0
1590 7 8 2 0
1591 8 9 1 0
1592 9 10 2 0
1593 5 10 1 0
1594 8 11 1 0
1595 11 12 1 0
1596 11 13 1 0
1597 11 14 1 0
1598 3 15 2 0
1599 15 16 1 0
1600 16 17 2 0
1601 17 18 1 0
1602 18 19 1 0
1603 19 20 1 0
1604 20 21 2 0
1605 21 22 1 0
1606 22 23 2 0
1607 23 24 1 0
1608 24 25 2 0
1609 20 25 1 0
1610 24 26 1 0
1611 26 27 2 0
1612 27 28 1 0
1613 28 29 2 0
1614 29 30 1 0
1615 26 30 1 0
1616 29 31 1 0
1617 31 32 1 0
1618 31 33 1 0
1619 31 34 1 0
1620 18 35 2 0
1621 35 36 1 0
1622 36 37 2 0
1623 2 37 1 0
1624 16 37 1 0
1625 M END
1626 > <mr_id> (21)
1627 4349584
1628
1629 > <SMI> (21)
1630 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
1631
1632 $$$$
1633
1634 RDKit 2D
1635
1636 34 37 0 0 0 0 0 0 0 0999 V2000
1637 -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1638 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1639 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1640 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1641 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1642 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1643 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1644 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1645 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1646 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1647 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1648 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1649 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1650 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1651 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1652 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1653 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1654 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1655 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1656 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1657 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1658 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1659 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1660 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1661 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1662 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1663 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1664 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1665 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1666 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1667 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1668 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1669 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1670 -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1671 1 2 1 0
1672 2 3 2 0
1673 3 4 1 0
1674 4 5 2 0
1675 5 6 1 0
1676 6 7 1 0
1677 7 8 2 0
1678 8 9 1 0
1679 9 10 2 0
1680 10 11 1 0
1681 11 12 2 0
1682 12 13 1 0
1683 13 14 1 0
1684 14 15 1 0
1685 15 16 1 0
1686 16 17 1 0
1687 17 18 1 0
1688 18 19 1 0
1689 19 20 1 0
1690 20 21 1 0
1691 21 22 1 0
1692 22 23 1 0
1693 18 23 1 0
1694 13 24 2 0
1695 24 25 1 0
1696 25 26 1 0
1697 26 27 2 0
1698 26 28 1 0
1699 28 29 2 0
1700 24 30 1 0
1701 30 31 2 0
1702 7 31 1 0
1703 11 31 1 0
1704 5 32 1 0
1705 32 33 2 0
1706 2 33 1 0
1707 33 34 1 0
1708 M END
1709 > <mr_id> (22)
1710 902
1711
1712 > <SMI> (22)
1713 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
1714
1715 $$$$
1716
1717 RDKit 2D
1718
1719 23 25 0 0 1 0 0 0 0 0999 V2000
1720 -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721 -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1722 -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723 -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1724 -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1725 -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1726 -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727 -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1728 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1729 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1730 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1731 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1732 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1733 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1734 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1735 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1736 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1737 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1738 -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1739 -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1740 -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1741 -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1742 -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1743 2 1 1 6
1744 2 3 1 0
1745 3 4 1 0
1746 4 5 1 0
1747 5 6 1 0
1748 6 7 1 0
1749 2 7 1 0
1750 7 8 1 6
1751 8 9 1 0
1752 8 10 1 0
1753 10 11 2 0
1754 11 12 1 0
1755 12 13 2 0
1756 13 14 1 0
1757 14 15 1 0
1758 15 16 1 0
1759 16 17 2 0
1760 17 18 1 0
1761 10 18 1 0
1762 14 18 2 0
1763 5 19 1 0
1764 19 20 2 0
1765 19 21 1 0
1766 21 22 1 0
1767 22 23 3 0
1768 M END
1769 > <mr_id> (23)
1770 4362208
1771
1772 > <SMI> (23)
1773 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
1774
1775 $$$$
1776
1777 RDKit 2D
1778
1779 33 36 0 0 0 0 0 0 0 0999 V2000
1780 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1781 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1782 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1783 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1784 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1785 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1786 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1787 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1788 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1789 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1790 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1791 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1792 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1793 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1794 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1795 -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1796 -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1797 -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1798 -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1799 -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1800 -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1801 -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1802 -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1803 -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1804 -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1805 -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1806 -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1807 -7.7485 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1808 -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1809 -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1810 -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1811 -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1812 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1813 1 2 1 0
1814 2 3 2 0
1815 3 4 1 0
1816 4 5 2 0
1817 5 6 1 0
1818 6 7 1 0
1819 6 8 2 0
1820 2 8 1 0
1821 8 9 1 0
1822 9 10 1 0
1823 10 11 2 0
1824 10 12 1 0
1825 12 13 2 0
1826 13 14 1 0
1827 14 15 2 0
1828 15 16 1 0
1829 16 17 1 0
1830 17 18 2 0
1831 18 19 1 0
1832 19 20 2 0
1833 20 21 1 0
1834 21 22 1 0
1835 21 23 2 0
1836 17 23 1 0
1837 19 24 1 0
1838 24 25 1 0
1839 25 26 1 0
1840 26 27 1 0
1841 27 28 1 0
1842 28 29 1 0
1843 29 30 1 0
1844 27 31 1 0
1845 31 32 1 0
1846 24 32 1 0
1847 15 33 1 0
1848 12 33 1 0
1849 M END
1850 > <mr_id> (24)
1851 4272835
1852
1853 > <SMI> (24)
1854 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
1855
1856 $$$$
1857
1858 RDKit 2D
1859
1860 33 35 0 0 0 0 0 0 0 0999 V2000
1861 -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1862 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1863 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1864 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1865 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1866 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1868 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1869 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1870 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1871 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1872 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1873 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1874 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1875 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1876 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1877 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1878 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1879 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1880 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1881 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1882 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1883 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1884 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1885 -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1886 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1887 -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1888 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1889 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1890 -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1891 -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1892 -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1893 -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1894 1 2 1 0
1895 2 3 1 0
1896 3 4 1 0
1897 4 5 2 0
1898 5 6 1 0
1899 6 7 2 0
1900 7 8 1 0
1901 8 9 2 0
1902 9 10 1 0
1903 10 11 3 0
1904 9 12 1 0
1905 12 13 1 0
1906 13 14 1 0
1907 14 15 2 0
1908 15 16 1 0
1909 16 17 2 0
1910 17 18 1 0
1911 17 19 1 0
1912 19 20 1 0
1913 19 21 2 0
1914 14 21 1 0
1915 12 22 2 0
1916 6 22 1 0
1917 22 23 1 0
1918 23 24 2 0
1919 4 24 1 0
1920 24 25 1 0
1921 25 26 1 0
1922 26 27 2 0
1923 26 28 1 0
1924 28 29 2 0
1925 29 30 1 0
1926 30 31 1 0
1927 31 32 1 0
1928 31 33 1 0
1929 M END
1930 > <mr_id> (25)
1931 2423880
1932
1933 > <SMI> (25)
1934 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
1935
1936 $$$$
1937
1938 RDKit 2D
1939
1940 29 31 0 0 0 0 0 0 0 0999 V2000
1941 -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1942 -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1943 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1944 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1945 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1946 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1947 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1948 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1949 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1950 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1951 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1952 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1953 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1954 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1955 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1956 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1957 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1958 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1959 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1960 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1961 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1962 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1963 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1964 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1965 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1966 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1967 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1968 -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1969 -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1970 1 2 1 0
1971 2 3 1 0
1972 3 4 1 0
1973 4 5 1 0
1974 5 6 1 0
1975 6 7 2 0
1976 7 8 1 0
1977 8 9 2 0
1978 9 10 1 0
1979 10 11 2 0
1980 11 12 1 0
1981 12 13 1 0
1982 13 14 1 0
1983 14 15 2 0
1984 15 16 1 0
1985 16 17 2 0
1986 17 18 1 0
1987 18 19 1 0
1988 19 20 3 0
1989 18 21 2 0
1990 14 21 1 0
1991 12 22 2 0
1992 8 22 1 0
1993 22 23 1 0
1994 23 24 2 0
1995 6 24 1 0
1996 24 25 1 0
1997 25 26 1 0
1998 26 27 1 0
1999 27 28 1 0
2000 28 29 1 0
2001 M END
2002 > <mr_id> (26)
2003 2050
2004
2005 > <SMI> (26)
2006 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
2007
2008 $$$$
2009
2010 RDKit 2D
2011
2012 28 31 0 0 1 0 0 0 0 0999 V2000
2013 -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2014 -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2015 -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2016 -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2017 -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2018 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2019 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2020 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2021 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2022 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2023 -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2024 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2025 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2026 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2027 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2028 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2029 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2030 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2031 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2032 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2033 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2034 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2035 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2036 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2037 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2038 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2039 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2040 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2041 1 2 1 0
2042 2 3 1 0
2043 3 4 1 0
2044 4 5 1 0
2045 5 6 1 0
2046 6 7 1 1
2047 6 8 1 0
2048 2 8 1 0
2049 5 9 1 1
2050 9 10 2 0
2051 10 11 1 0
2052 10 12 1 0
2053 12 13 2 0
2054 13 14 1 0
2055 13 15 1 0
2056 15 16 1 0
2057 16 17 2 0
2058 16 18 1 0
2059 18 19 2 0
2060 19 20 1 0
2061 20 21 1 0
2062 9 21 1 0
2063 15 21 2 0
2064 19 22 1 0
2065 22 23 2 0
2066 23 24 1 0
2067 24 25 2 0
2068 25 26 1 0
2069 26 27 2 0
2070 22 27 1 0
2071 27 28 1 0
2072 M END
2073 > <mr_id> (27)
2074 3645
2075
2076 > <SMI> (27)
2077 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
2078
2079 $$$$
2080
2081 RDKit 2D
2082
2083 31 34 0 0 0 0 0 0 0 0999 V2000
2084 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2085 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2086 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2087 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2088 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2089 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2090 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2091 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2092 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2093 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2094 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2095 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2096 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2097 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2098 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2099 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2100 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2101 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2102 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2103 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2104 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2105 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2106 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2107 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2108 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2109 -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2110 -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2111 -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2112 -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2113 -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2114 -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2115 1 2 1 0
2116 2 3 1 0
2117 3 4 2 0
2118 4 5 1 0
2119 5 6 2 0
2120 6 7 1 0
2121 7 8 2 0
2122 8 9 1 0
2123 9 10 1 0
2124 10 11 1 0
2125 11 12 2 0
2126 12 13 1 0
2127 13 14 2 0
2128 14 15 1 0
2129 14 16 1 0
2130 16 17 1 0
2131 16 18 2 0
2132 11 18 1 0
2133 9 19 2 0
2134 5 19 1 0
2135 19 20 1 0
2136 20 21 2 0
2137 3 21 1 0
2138 21 22 1 0
2139 22 23 1 0
2140 23 24 1 0
2141 24 25 1 0
2142 25 26 1 0
2143 26 27 1 0
2144 27 28 1 0
2145 28 29 1 0
2146 29 30 1 0
2147 30 31 1 0
2148 26 31 1 0
2149 M END
2150 > <mr_id> (28)
2151 7006
2152
2153 > <SMI> (28)
2154 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
2155
2156 $$$$
2157
2158 RDKit 2D
2159
2160 27 29 0 0 0 0 0 0 0 0999 V2000
2161 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2162 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2163 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2164 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2165 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2166 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2167 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2168 -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2169 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2170 -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2171 -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2172 -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2173 -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2174 -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2175 -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2176 -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2177 -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2178 -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2179 -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2180 -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2181 -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2182 -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2183 -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2184 -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2185 -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2186 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2187 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2188 1 2 1 0
2189 2 3 1 0
2190 3 4 2 0
2191 4 5 1 0
2192 5 6 2 0
2193 6 7 1 0
2194 7 8 1 0
2195 8 9 1 0
2196 9 10 2 0
2197 10 11 1 0
2198 11 12 2 0
2199 12 13 1 0
2200 13 14 1 0
2201 14 15 2 0
2202 15 16 1 0
2203 16 17 2 0
2204 17 18 1 0
2205 17 19 1 0
2206 19 20 2 0
2207 14 20 1 0
2208 20 21 1 0
2209 12 22 1 0
2210 22 23 2 0
2211 9 23 1 0
2212 23 24 1 0
2213 24 25 1 0
2214 6 26 1 0
2215 26 27 2 0
2216 3 27 1 0
2217 M END
2218 > <mr_id> (29)
2219 4362210
2220
2221 > <SMI> (29)
2222 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
2223
2224 $$$$
2225
2226 RDKit 2D
2227
2228 31 34 0 0 0 0 0 0 0 0999 V2000
2229 -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2230 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2231 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2232 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2233 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2234 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2235 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2236 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2237 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2238 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2239 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2240 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2241 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2242 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2243 -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2244 -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2245 -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2246 -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2247 -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2248 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2249 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2250 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2251 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2252 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2253 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2254 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2255 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2256 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2257 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2258 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2259 -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2260 1 2 1 0
2261 2 3 1 0
2262 3 4 1 0
2263 4 5 2 0
2264 5 6 1 0
2265 6 7 2 0
2266 7 8 1 0
2267 7 9 1 0
2268 9 10 1 0
2269 9 11 1 0
2270 11 12 2 0
2271 6 12 1 0
2272 12 13 1 0
2273 3 13 2 0
2274 2 14 1 0
2275 14 15 2 0
2276 15 16 1 0
2277 16 17 2 0
2278 17 18 1 0
2279 18 19 1 0
2280 19 20 1 0
2281 20 21 2 0
2282 21 22 1 0
2283 22 23 2 0
2284 23 24 1 0
2285 23 25 1 0
2286 25 26 2 0
2287 20 26 1 0
2288 25 27 1 0
2289 27 28 2 0
2290 27 29 2 0
2291 27 30 1 0
2292 18 31 2 0
2293 14 31 1 0
2294 M END
2295 > <mr_id> (30)
2296 4303161
2297
2298 > <SMI> (30)
2299 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
2300
2301 $$$$
2302
2303 RDKit 2D
2304
2305 37 41 0 0 0 0 0 0 0 0999 V2000
2306 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2307 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2308 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2309 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2311 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2312 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2313 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2314 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2315 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2316 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2317 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2318 -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2319 -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2320 -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2321 -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2322 -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2323 -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2324 -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2325 -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2326 -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2327 -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2328 -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2329 -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2330 -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2331 -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2332 -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2333 -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2334 -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2335 -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2336 -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2337 -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2338 -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2339 -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2340 -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2341 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2342 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2343 1 2 1 0
2344 2 3 1 0
2345 3 4 1 0
2346 4 5 1 0
2347 5 6 1 0
2348 6 7 1 0
2349 7 8 2 0
2350 8 9 1 0
2351 9 10 2 0
2352 10 11 1 0
2353 11 12 2 0
2354 7 12 1 0
2355 10 13 1 0
2356 13 14 2 0
2357 13 15 1 0
2358 15 16 1 0
2359 16 17 2 0
2360 17 18 1 0
2361 18 19 2 0
2362 19 20 1 0
2363 19 21 1 0
2364 21 22 1 0
2365 22 23 1 0
2366 23 24 2 0
2367 24 25 1 0
2368 25 26 2 0
2369 26 27 1 0
2370 27 28 2 0
2371 23 28 1 0
2372 27 29 1 0
2373 29 30 2 0
2374 30 31 1 0
2375 31 32 2 0
2376 32 33 1 0
2377 33 34 2 0
2378 29 34 1 0
2379 21 35 2 0
2380 16 35 1 0
2381 5 36 1 0
2382 36 37 1 0
2383 2 37 1 0
2384 M END
2385 > <mr_id> (31)
2386 2087
2387
2388 > <SMI> (31)
2389 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
2390
2391 $$$$
2392
2393 RDKit 2D
2394
2395 27 29 0 0 0 0 0 0 0 0999 V2000
2396 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2397 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2398 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2399 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2400 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2401 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2402 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2403 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2404 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2405 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2406 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2407 -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2408 -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2409 -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2410 -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2411 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2412 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2413 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2414 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2415 -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2416 -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2417 -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2418 -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2419 -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2420 -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2421 -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2422 -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2423 1 2 1 0
2424 2 3 2 0
2425 3 4 1 0
2426 4 5 1 0
2427 5 6 1 0
2428 6 7 2 0
2429 7 8 1 0
2430 8 9 2 0
2431 9 10 1 0
2432 10 11 2 0
2433 6 11 1 0
2434 9 12 1 0
2435 12 13 2 0
2436 12 14 2 0
2437 12 15 1 0
2438 4 16 2 0
2439 16 17 1 0
2440 2 17 1 0
2441 17 18 1 0
2442 18 19 2 0
2443 18 20 1 0
2444 20 21 2 0
2445 21 22 1 0
2446 21 23 1 0
2447 23 24 2 0
2448 24 25 1 0
2449 25 26 2 0
2450 20 26 1 0
2451 26 27 1 0
2452 M END
2453 > <mr_id> (32)
2454 4197090
2455
2456 > <SMI> (32)
2457 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
2458
2459 $$$$
2460
2461 RDKit 2D
2462
2463 40 44 0 0 0 0 0 0 0 0999 V2000
2464 -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2465 -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2466 -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2467 -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2468 -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2469 -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2470 -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2471 -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2472 -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2473 -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2474 -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2475 -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2476 -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2477 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2478 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2479 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2480 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2481 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2482 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2483 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2484 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2485 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2486 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2487 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2488 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2489 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2490 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2491 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2492 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2493 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2494 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2495 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2496 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2498 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2501 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2504 1 2 1 0
2505 2 3 2 0
2506 2 4 2 0
2507 2 5 1 0
2508 5 6 1 0
2509 6 7 1 0
2510 7 8 1 0
2511 8 9 1 0
2512 9 10 2 0
2513 10 11 1 0
2514 11 12 2 0
2515 12 13 1 0
2516 9 13 1 0
2517 12 14 1 0
2518 14 15 2 0
2519 15 16 1 0
2520 16 17 2 0
2521 17 18 1 0
2522 18 19 2 0
2523 19 20 1 0
2524 20 21 2 0
2525 21 22 1 0
2526 22 23 1 0
2527 23 24 2 0
2528 24 25 1 0
2529 25 26 2 0
2530 26 27 1 0
2531 27 28 1 0
2532 28 29 1 0
2533 29 30 2 0
2534 30 31 1 0
2535 31 32 2 0
2536 32 33 1 0
2537 33 34 1 0
2538 33 35 2 0
2539 29 35 1 0
2540 26 36 1 0
2541 36 37 1 0
2542 36 38 2 0
2543 23 38 1 0
2544 21 39 1 0
2545 17 39 1 0
2546 39 40 2 0
2547 14 40 1 0
2548 M END
2549 > <mr_id> (33)
2550 2424686
2551
2552 > <SMI> (33)
2553 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
2554
2555 $$$$
2556
2557 RDKit 2D
2558
2559 35 40 0 0 1 0 0 0 0 0999 V2000
2560 -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2561 -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2562 -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2563 -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2565 -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2566 -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2567 -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2568 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2569 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2570 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2572 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2573 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2574 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2575 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2576 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2577 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2578 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2579 -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2580 -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2581 -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2582 -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2583 -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2584 -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2585 -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2586 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2587 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2588 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2589 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2590 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2591 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2592 -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2593 -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2594 -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2595 1 2 1 0
2596 2 3 1 0
2597 2 4 1 0
2598 5 4 1 1
2599 5 6 1 0
2600 6 7 1 0
2601 7 8 1 0
2602 8 9 1 0
2603 9 10 2 0
2604 10 11 1 0
2605 11 12 2 0
2606 12 13 1 0
2607 13 14 2 0
2608 13 15 1 0
2609 15 16 1 0
2610 11 16 1 0
2611 16 17 2 0
2612 12 18 1 0
2613 18 19 2 0
2614 19 20 1 0
2615 20 21 1 0
2616 21 22 1 0
2617 22 23 1 0
2618 5 23 1 0
2619 20 24 1 0
2620 24 25 2 0
2621 25 26 1 0
2622 26 27 2 0
2623 27 28 1 0
2624 28 29 2 0
2625 18 29 1 0
2626 24 29 1 0
2627 10 30 1 0
2628 30 31 2 0
2629 31 32 1 0
2630 32 33 2 0
2631 33 34 1 0
2632 34 35 2 0
2633 8 35 1 0
2634 30 35 1 0
2635 M END
2636 > <mr_id> (34)
2637 67
2638
2639 > <SMI> (34)
2640 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
2641
2642 $$$$
2643
2644 RDKit 2D
2645
2646 41 45 0 0 0 0 0 0 0 0999 V2000
2647 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2648 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2649 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2650 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2651 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2652 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2653 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2654 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2655 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2656 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2657 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2658 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2659 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2660 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2661 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2662 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2663 -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2664 -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2665 -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2666 -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2667 -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2668 -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2669 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2670 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2671 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2672 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2673 -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2674 -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2675 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2676 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2677 -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2678 -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2679 -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2680 -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2681 -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2682 -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2683 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2684 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2685 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2686 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2687 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2688 1 2 1 0
2689 2 3 1 0
2690 3 4 2 0
2691 4 5 1 0
2692 5 6 2 0
2693 6 7 1 0
2694 7 8 2 0
2695 8 9 1 0
2696 9 10 2 0
2697 5 10 1 0
2698 10 11 1 0
2699 11 12 2 0
2700 3 12 1 0
2701 12 13 1 0
2702 13 14 1 0
2703 14 15 1 0
2704 15 16 1 0
2705 16 17 1 0
2706 17 18 1 0
2707 18 19 1 0
2708 19 20 1 0
2709 20 21 1 0
2710 21 22 1 0
2711 17 22 1 0
2712 6 23 1 0
2713 23 24 1 0
2714 24 25 1 0
2715 25 26 1 0
2716 26 27 1 0
2717 27 28 1 0
2718 23 28 1 0
2719 26 29 1 0
2720 29 30 2 0
2721 29 31 1 0
2722 31 32 1 0
2723 32 33 2 0
2724 33 34 1 0
2725 34 35 2 0
2726 35 36 1 0
2727 36 37 1 0
2728 37 38 1 0
2729 37 39 1 0
2730 35 40 1 0
2731 40 41 2 0
2732 32 41 1 0
2733 M END
2734 > <mr_id> (35)
2735 4291116
2736
2737 > <SMI> (35)
2738 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
2739
2740 $$$$
2741
2742 RDKit 2D
2743
2744 34 38 0 0 0 0 0 0 0 0999 V2000
2745 -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2746 -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2747 -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2748 -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2749 -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2750 -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2751 -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2752 -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2753 -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2754 -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2755 -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2756 -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2757 -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2758 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2759 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2760 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2761 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2762 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2763 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2764 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2765 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2766 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2767 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2768 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2769 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2770 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2771 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2772 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2773 -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2774 -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2775 -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2776 -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2777 -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2778 -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2779 1 2 1 0
2780 2 3 2 0
2781 2 4 1 0
2782 4 5 2 0
2783 5 6 1 0
2784 6 7 2 0
2785 7 8 1 0
2786 8 9 1 0
2787 9 10 2 0
2788 10 11 1 0
2789 11 12 2 0
2790 12 13 1 0
2791 13 14 1 0
2792 14 15 2 0
2793 15 16 1 0
2794 16 17 2 0
2795 17 18 1 0
2796 17 19 1 0
2797 19 20 2 0
2798 20 21 1 0
2799 21 22 2 0
2800 16 22 1 0
2801 22 23 1 0
2802 15 24 1 0
2803 24 25 2 0
2804 25 26 1 0
2805 26 27 1 0
2806 26 28 2 0
2807 28 29 1 0
2808 29 30 2 0
2809 24 30 1 0
2810 30 31 1 0
2811 12 31 1 0
2812 31 32 2 0
2813 9 32 1 0
2814 7 33 1 0
2815 33 34 2 0
2816 4 34 1 0
2817 M END
2818 > <mr_id> (36)
2819 4297285
2820
2821 > <SMI> (36)
2822 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
2823
2824 $$$$