Mercurial > repos > bgruening > ctb_im_cluster_butina

comparison test-data/cluster_butina_output1.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
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comparison
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-1:000000000000 0:ad2b25cca758
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 > <Cluster> (1)
69 29
70
71 $$$$
72
73 RDKit 2D
74
75 43 51 0 0 1 0 0 0 0 0999 V2000
76 -4.7204 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77 -4.1471 2.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
78 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
79 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
80 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
81 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
82 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
83 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
84 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
85 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
86 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
87 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
88 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
89 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
90 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
91 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
92 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
93 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
94 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
95 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
96 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
97 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
98 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
99 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
100 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
101 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
102 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
103 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
104 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
105 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
106 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
107 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
108 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109 -2.5511 4.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
110 -1.9442 5.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
111 -4.0519 4.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112 -4.6588 3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
113 -4.7941 6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
114 -6.2940 6.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
115 -7.0331 7.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
116 -6.2722 8.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
117 -4.7723 8.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
118 -4.0332 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
119 1 2 1 0
120 3 2 1 6
121 3 4 1 0
122 4 5 1 0
123 6 5 1 6
124 6 7 1 0
125 7 8 1 0
126 3 8 1 0
127 8 9 1 1
128 8 10 1 0
129 10 11 1 0
130 11 12 2 0
131 12 13 1 0
132 13 14 2 0
133 14 15 1 0
134 15 16 2 0
135 11 16 1 0
136 16 17 1 0
137 17 18 1 0
138 18 19 1 0
139 19 20 1 0
140 20 21 1 0
141 21 22 2 0
142 21 23 1 0
143 18 23 2 0
144 23 24 1 0
145 24 25 1 0
146 25 26 2 0
147 26 27 1 0
148 27 28 2 0
149 28 29 1 0
150 29 30 2 0
151 25 30 1 0
152 30 31 1 0
153 6 31 1 0
154 31 32 1 0
155 24 32 2 0
156 32 33 1 0
157 10 33 1 0
158 17 33 2 0
159 4 34 1 6
160 34 35 1 0
161 34 36 1 0
162 36 37 2 0
163 36 38 1 0
164 38 39 2 0
165 39 40 1 0
166 40 41 2 0
167 41 42 1 0
168 42 43 2 0
169 38 43 1 0
170 M END
171 > <mr_id> (2)
172 8573
173
174 > <SMI> (2)
175 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
176
177 > <Cluster> (2)
178 2
179
180 $$$$
181
182 RDKit 2D
183
184 25 28 0 0 0 0 0 0 0 0999 V2000
185 -6.2193 5.8633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
186 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
187 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
188 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
189 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
190 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
191 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
192 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
193 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
194 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
195 -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
196 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
197 -2.5835 -5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
198 -3.8807 -6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
199 -5.1815 -5.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
200 -5.1852 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
201 -3.8880 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
202 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
203 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
204 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
205 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
206 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
207 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
208 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
209 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
210 1 2 1 0
211 2 3 2 0
212 3 4 1 0
213 4 5 2 0
214 5 6 1 0
215 6 7 1 0
216 7 8 2 0
217 8 9 1 0
218 9 10 2 0
219 10 11 1 0
220 11 12 1 0
221 12 13 2 0
222 13 14 1 0
223 14 15 2 0
224 15 16 1 0
225 16 17 2 0
226 12 17 1 0
227 10 18 1 0
228 18 19 2 0
229 19 20 1 0
230 20 21 2 0
231 21 22 1 0
232 22 23 2 0
233 7 23 1 0
234 18 23 1 0
235 5 24 1 0
236 24 25 2 0
237 2 25 1 0
238 M END
239 > <mr_id> (3)
240 4027
241
242 > <SMI> (3)
243 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
244
245 > <Cluster> (3)
246 28
247
248 $$$$
249
250 RDKit 2D
251
252 26 28 0 0 1 0 0 0 0 0999 V2000
253 -1.2878 3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
254 -2.3292 3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
255 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
256 -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
257 -4.9364 4.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
258 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
259 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
261 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
262 -0.9971 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
263 -2.2935 -3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264 -2.2878 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
265 -3.5824 -6.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
266 -3.5736 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
267 -2.2702 -8.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
268 -0.9756 -7.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
269 -0.9844 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
270 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
271 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
272 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
273 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
274 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
275 3.3556 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
276 1.3808 3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
277 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
278 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
279 1 2 1 0
280 3 2 1 1
281 3 4 1 0
282 4 5 1 0
283 3 6 1 0
284 6 7 1 0
285 7 8 2 0
286 8 9 1 0
287 9 10 1 0
288 10 11 1 0
289 11 12 1 0
290 12 13 2 0
291 13 14 1 0
292 14 15 2 0
293 15 16 1 0
294 16 17 2 0
295 12 17 1 0
296 9 18 2 0
297 18 19 1 0
298 19 20 2 0
299 20 21 1 0
300 21 22 1 0
301 22 23 1 0
302 22 24 1 0
303 21 25 1 0
304 18 25 1 0
305 25 26 2 0
306 7 26 1 0
307 M END
308 > <mr_id> (4)
309 600
310
311 > <SMI> (4)
312 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
313
314 > <Cluster> (4)
315 27
316
317 $$$$
318
319 RDKit 2D
320
321 25 28 0 0 0 0 0 0 0 0999 V2000
322 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
323 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
324 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
325 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
326 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
327 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
328 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
329 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
330 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
331 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
332 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
333 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
334 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
335 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
336 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
337 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
338 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
339 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
340 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
341 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
342 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
343 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
344 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
345 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
346 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
347 1 2 1 0
348 2 3 2 0
349 3 4 1 0
350 4 5 2 0
351 5 6 1 0
352 6 7 2 0
353 2 7 1 0
354 5 8 1 0
355 8 9 2 0
356 9 10 1 0
357 10 11 2 0
358 11 12 1 0
359 8 12 1 0
360 11 13 1 0
361 13 14 2 0
362 14 15 1 0
363 15 16 2 0
364 16 17 1 0
365 17 18 2 0
366 13 18 1 0
367 10 19 1 0
368 19 20 2 0
369 20 21 1 0
370 21 22 2 0
371 22 23 1 0
372 22 24 1 0
373 24 25 2 0
374 19 25 1 0
375 M END
376 > <mr_id> (5)
377 8393
378
379 > <SMI> (5)
380 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
381
382 > <Cluster> (5)
383 3
384
385 $$$$
386
387 RDKit 2D
388
389 27 30 0 0 0 0 0 0 0 0999 V2000
390 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
392 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
393 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
397 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
398 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
399 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
400 -2.7390 2.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
401 -4.2067 3.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
402 -4.9546 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
403 -3.9492 0.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
404 -6.4469 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
405 -7.4153 2.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
406 -8.8906 2.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
407 -9.3937 1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
408 -8.4213 0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
409 -6.9460 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
410 -4.8193 4.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
411 -4.0353 5.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
412 -4.7489 7.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
413 -6.2483 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
414 -6.8192 8.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
415 -7.0341 6.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
416 -6.3205 4.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
417 1 2 1 0
418 2 3 2 0
419 2 4 1 0
420 4 5 2 0
421 5 6 1 0
422 6 7 2 0
423 7 8 1 0
424 8 9 2 0
425 4 9 1 0
426 7 10 1 0
427 10 11 2 0
428 11 12 1 0
429 12 13 2 0
430 13 14 1 0
431 10 14 1 0
432 13 15 1 0
433 15 16 2 0
434 16 17 1 0
435 17 18 2 0
436 18 19 1 0
437 19 20 2 0
438 15 20 1 0
439 12 21 1 0
440 21 22 2 0
441 22 23 1 0
442 23 24 2 0
443 24 25 1 0
444 24 26 1 0
445 26 27 2 0
446 21 27 1 0
447 M END
448 > <mr_id> (6)
449 3250
450
451 > <SMI> (6)
452 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
453
454 > <Cluster> (6)
455 3
456
457 $$$$
458
459 RDKit 2D
460
461 29 33 0 0 0 0 0 0 0 0999 V2000
462 -12.5295 0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
463 -11.9608 1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
464 -12.5918 2.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
465 -10.4606 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
466 -9.6699 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
467 -8.1707 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
468 -7.4652 1.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
469 -8.2527 3.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
470 -9.7520 3.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
471 -5.9730 1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
472 -4.9669 0.8711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
473 -3.6168 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
474 -3.7580 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
475 -5.2259 3.2843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
476 -2.6389 3.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
477 -1.1867 3.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
478 -0.1511 4.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
479 -0.5731 6.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
480 -2.0307 6.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
481 -3.0662 5.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
482 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
483 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
484 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
485 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
486 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
487 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
488 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
489 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
490 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
491 1 2 1 0
492 2 3 2 0
493 2 4 1 0
494 4 5 2 0
495 5 6 1 0
496 6 7 2 0
497 7 8 1 0
498 8 9 2 0
499 4 9 1 0
500 7 10 1 0
501 10 11 2 0
502 11 12 1 0
503 12 13 2 0
504 13 14 1 0
505 10 14 1 0
506 13 15 1 0
507 15 16 2 0
508 16 17 1 0
509 17 18 2 0
510 18 19 1 0
511 19 20 2 0
512 15 20 1 0
513 12 21 1 0
514 21 22 2 0
515 22 23 1 0
516 23 24 2 0
517 24 25 1 0
518 25 26 1 0
519 26 27 1 0
520 27 28 1 0
521 24 28 1 0
522 28 29 2 0
523 21 29 1 0
524 M END
525 > <mr_id> (7)
526 4347423
527
528 > <SMI> (7)
529 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
530
531 > <Cluster> (7)
532 26
533
534 $$$$
535
536 RDKit 2D
537
538 32 34 0 0 0 0 0 0 0 0999 V2000
539 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
540 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
541 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
542 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
543 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
544 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
545 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
546 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
547 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
548 -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
549 -2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
550 -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
551 -5.2112 5.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
552 -6.5072 5.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
553 -6.5010 4.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
554 -7.8111 5.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
555 -9.1072 5.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
556 -10.4114 5.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
557 -11.7053 5.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
558 -11.6949 3.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
559 -12.7299 3.0882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
560 -10.3907 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
561 -9.0969 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
562 -10.3803 1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
563 -11.4150 0.8457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
564 -9.3367 0.8611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
565 -10.3714 0.2536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
566 -3.9021 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
567 -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
568 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
569 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
570 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
571 1 2 1 0
572 2 3 1 0
573 3 4 2 0
574 3 5 1 0
575 5 6 2 0
576 6 7 1 0
577 7 8 1 0
578 8 9 1 0
579 9 10 2 0
580 10 11 1 0
581 11 12 2 0
582 12 13 1 0
583 13 14 1 0
584 14 15 2 0
585 14 16 1 0
586 16 17 1 0
587 17 18 2 0
588 18 19 1 0
589 19 20 2 0
590 20 21 1 0
591 20 22 1 0
592 22 23 2 0
593 17 23 1 0
594 22 24 1 0
595 24 25 1 0
596 24 26 1 0
597 24 27 1 0
598 12 28 1 0
599 28 29 2 0
600 9 29 1 0
601 7 30 2 0
602 30 31 1 0
603 31 32 2 0
604 5 32 1 0
605 M END
606 > <mr_id> (8)
607 4255941
608
609 > <SMI> (8)
610 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
611
612 > <Cluster> (8)
613 25
614
615 $$$$
616
617 RDKit 2D
618
619 35 42 0 0 1 0 0 0 0 0999 V2000
620 -1.9455 5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
621 -2.5513 4.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
622 -1.8100 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
623 -0.2400 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
624 0.5000 2.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
625 -1.0600 2.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
626 -1.8300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
627 -3.0300 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
628 -2.6500 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
629 -4.1471 2.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
630 -4.7748 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
631 -0.9800 -0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
632 -2.1300 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
633 -3.3200 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
634 -4.5500 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
635 -4.5800 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
636 -3.3400 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
637 -2.1300 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
638 0.2400 -2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
639 1.4300 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
640 1.7600 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
641 3.2600 -5.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
642 3.8500 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
643 4.9971 -3.2777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
644 2.6600 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
645 2.6800 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
646 3.7900 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
647 4.9600 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
648 4.9600 2.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
649 3.8100 3.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
650 2.6400 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
651 2.6400 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
652 1.4900 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
653 1.4500 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
654 0.2400 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
655 1 2 1 0
656 3 2 1 6
657 3 4 1 0
658 5 4 1 6
659 5 6 1 0
660 6 7 1 0
661 7 8 1 1
662 7 9 1 0
663 3 9 1 0
664 9 10 1 6
665 10 11 1 0
666 7 12 1 0
667 12 13 1 0
668 13 14 2 0
669 14 15 1 0
670 15 16 2 0
671 16 17 1 0
672 17 18 2 0
673 13 18 1 0
674 18 19 1 0
675 19 20 1 0
676 20 21 1 0
677 21 22 1 0
678 22 23 1 0
679 23 24 2 0
680 23 25 1 0
681 20 25 2 0
682 25 26 1 0
683 26 27 1 0
684 27 28 2 0
685 28 29 1 0
686 29 30 2 0
687 30 31 1 0
688 31 32 2 0
689 27 32 1 0
690 32 33 1 0
691 5 33 1 0
692 33 34 1 0
693 26 34 2 0
694 34 35 1 0
695 12 35 1 0
696 19 35 2 0
697 M END
698 > <mr_id> (9)
699 66
700
701 > <SMI> (9)
702 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
703
704 > <Cluster> (9)
705 2
706
707 $$$$
708
709 RDKit 2D
710
711 32 35 0 0 1 0 0 0 0 0999 V2000
712 7.1381 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
713 6.0456 -2.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
714 4.7409 -1.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
715 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
716 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
717 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
718 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
719 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
720 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
721 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
722 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
723 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
724 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
725 -3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
726 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
727 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
728 4.2542 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
729 3.6559 -5.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
730 5.7448 -4.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
731 6.7580 -5.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
732 6.3978 -6.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
733 8.2231 -4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
734 9.2380 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
735 10.7032 -5.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736 11.0634 -4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
737 11.7181 -6.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
738 13.1833 -6.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
739 14.1993 -7.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
740 15.6630 -7.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
741 16.1108 -5.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
742 15.0949 -4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
743 13.6312 -5.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
744 1 2 1 0
745 2 3 1 0
746 3 4 1 0
747 4 5 1 0
748 5 6 2 0
749 6 7 1 0
750 7 8 2 0
751 7 9 1 0
752 9 10 1 0
753 10 11 2 0
754 11 12 1 0
755 12 13 2 0
756 13 14 1 0
757 13 15 1 0
758 15 16 2 0
759 6 16 1 0
760 10 16 1 0
761 4 17 2 0
762 17 18 1 0
763 17 19 1 0
764 2 19 2 0
765 19 20 1 0
766 20 21 2 0
767 20 22 1 0
768 22 23 1 0
769 23 24 1 0
770 24 25 1 6
771 24 26 1 0
772 26 27 1 0
773 27 28 1 0
774 28 29 1 0
775 29 30 1 0
776 30 31 1 0
777 31 32 1 0
778 27 32 1 0
779 M END
780 > <mr_id> (10)
781 4362206
782
783 > <SMI> (10)
784 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
785
786 > <Cluster> (10)
787 24
788
789 $$$$
790
791 RDKit 2D
792
793 33 37 0 0 0 0 0 0 0 0999 V2000
794 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
795 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
796 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
797 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
798 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
799 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
800 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
801 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
802 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
803 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
804 -3.9069 5.2492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
805 -5.2089 5.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
806 -5.3543 7.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
807 -6.8231 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
808 -7.3167 8.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
809 -7.5665 6.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
810 -6.5572 5.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
811 -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
812 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
813 -6.4939 0.7411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
814 -6.4894 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
815 -7.7846 -1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
816 -7.7770 -3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
817 -6.4742 -3.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
818 -6.4636 -5.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
819 -5.1590 -6.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
820 -4.1238 -5.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
821 -5.1483 -7.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
822 -4.3923 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
823 -5.8923 -8.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
824 -5.1790 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
825 -5.1866 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
826 -3.8967 0.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
827 1 2 1 0
828 2 3 1 0
829 3 4 1 0
830 4 5 1 0
831 5 6 1 0
832 6 7 1 0
833 2 7 1 0
834 5 8 1 0
835 8 9 2 0
836 9 10 1 0
837 10 11 1 0
838 11 12 1 0
839 12 13 2 0
840 13 14 1 0
841 14 15 1 0
842 14 16 2 0
843 16 17 1 0
844 12 17 1 0
845 10 18 2 0
846 18 19 1 0
847 19 20 1 0
848 20 21 1 0
849 21 22 2 0
850 22 23 1 0
851 23 24 2 0
852 24 25 1 0
853 25 26 1 0
854 26 27 2 0
855 26 28 1 0
856 28 29 1 0
857 29 30 1 0
858 28 30 1 0
859 24 31 1 0
860 31 32 2 0
861 21 32 1 0
862 19 33 2 0
863 8 33 1 0
864 M END
865 > <mr_id> (11)
866 4270681
867
868 > <SMI> (11)
869 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
870
871 > <Cluster> (11)
872 23
873
874 $$$$
875
876 RDKit 2D
877
878 28 31 0 0 0 0 0 0 0 0999 V2000
879 -3.8915 7.2028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
880 -3.8958 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
881 -2.5995 5.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
882 -2.6050 3.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
883 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
884 -3.9091 1.5019 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
885 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
886 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
887 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
888 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
889 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
890 1.2964 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
891 2.5942 -3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
892 3.6345 -3.1520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
893 2.5918 -5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
894 1.2915 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
895 -0.0063 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
896 -0.0038 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
897 -1.0421 -3.1443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
898 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
899 3.6321 -1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
900 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
901 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
902 0.0000 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
903 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
904 -5.2030 3.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905 -6.2444 3.1613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
906 -5.1976 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
907 1 2 1 0
908 2 3 2 0
909 3 4 1 0
910 4 5 2 0
911 5 6 1 0
912 6 7 1 0
913 7 8 1 0
914 8 9 2 0
915 9 10 1 0
916 10 11 2 0
917 11 12 1 0
918 12 13 2 0
919 13 14 1 0
920 13 15 1 0
921 15 16 2 0
922 16 17 1 0
923 17 18 2 0
924 12 18 1 0
925 18 19 1 0
926 11 20 1 0
927 20 21 2 0
928 20 22 1 0
929 22 23 2 0
930 23 24 1 0
931 10 24 1 0
932 24 25 1 0
933 7 25 2 0
934 5 26 1 0
935 26 27 1 0
936 26 28 2 0
937 2 28 1 0
938 M END
939 > <mr_id> (12)
940 13932
941
942 > <SMI> (12)
943 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
944
945 > <Cluster> (12)
946 22
947
948 $$$$
949
950 RDKit 2D
951
952 30 33 0 0 0 0 0 0 0 0999 V2000
953 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
954 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
955 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
956 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
957 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
958 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
959 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
960 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
961 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
962 5.1985 3.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
963 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
964 6.2450 5.8341 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
965 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
966 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
967 1.5685 5.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
968 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
969 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
970 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
971 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
972 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
973 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
974 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
975 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
976 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
977 -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
978 -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
979 -7.8028 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
980 -8.8419 -5.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
981 -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
982 -6.5041 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
983 1 2 1 0
984 2 3 1 0
985 3 4 2 0
986 4 5 1 0
987 5 6 2 0
988 6 7 1 0
989 7 8 1 0
990 8 9 2 0
991 9 10 1 0
992 10 11 2 0
993 11 12 1 0
994 11 13 1 0
995 13 14 2 0
996 8 14 1 0
997 14 15 1 0
998 6 16 1 0
999 16 17 2 0
1000 17 18 1 0
1001 18 19 2 0
1002 5 19 1 0
1003 19 20 1 0
1004 20 21 2 0
1005 3 21 1 0
1006 21 22 1 0
1007 22 23 1 0
1008 23 24 1 0
1009 24 25 1 0
1010 25 26 1 0
1011 26 27 1 0
1012 27 28 1 0
1013 27 29 1 0
1014 29 30 1 0
1015 24 30 1 0
1016 M END
1017 > <mr_id> (13)
1018 13669
1019
1020 > <SMI> (13)
1021 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
1022
1023 > <Cluster> (13)
1024 0
1025
1026 $$$$
1027
1028 RDKit 2D
1029
1030 28 31 0 0 0 0 0 0 0 0999 V2000
1031 -7.2684 9.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 -6.2336 10.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 -6.2447 11.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1034 -4.9512 12.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1035 -3.6467 12.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1036 -2.6119 12.6100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1037 -3.6355 10.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1038 -2.3318 9.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1039 -2.3229 8.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1040 -3.3587 7.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1041 -1.0191 7.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1042 -1.0102 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1043 0.2918 5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1044 0.2976 3.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1045 -0.9982 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1046 -2.3004 3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1047 -2.3063 5.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1048 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1049 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1050 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1051 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1052 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1053 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1054 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1055 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1056 2.0825 2.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1057 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1058 -4.9291 9.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1059 1 2 1 0
1060 2 3 2 0
1061 3 4 1 0
1062 4 5 2 0
1063 5 6 1 0
1064 5 7 1 0
1065 7 8 1 0
1066 8 9 1 0
1067 9 10 2 0
1068 9 11 1 0
1069 11 12 1 0
1070 12 13 2 0
1071 13 14 1 0
1072 14 15 2 0
1073 15 16 1 0
1074 16 17 2 0
1075 12 17 1 0
1076 15 18 1 0
1077 18 19 2 0
1078 19 20 1 0
1079 20 21 2 0
1080 21 22 1 0
1081 22 23 1 0
1082 23 24 1 0
1083 24 25 2 0
1084 25 26 1 0
1085 25 27 1 0
1086 18 27 1 0
1087 22 27 2 0
1088 7 28 2 0
1089 2 28 1 0
1090 M END
1091 > <mr_id> (14)
1092 4343227
1093
1094 > <SMI> (14)
1095 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
1096
1097 > <Cluster> (14)
1098 21
1099
1100 $$$$
1101
1102 RDKit 2D
1103
1104 28 31 0 0 0 0 0 0 0 0999 V2000
1105 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1106 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1107 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1108 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1109 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1110 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1111 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1112 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1113 -3.6217 1.4865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1114 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1115 -4.9050 -0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1116 -6.2216 1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1117 -6.2319 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1118 -7.5360 3.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1119 -8.8299 2.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1120 -8.8197 1.4467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1121 -7.5156 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1122 -7.5085 -0.7952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1123 -8.8042 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1124 -8.7971 -3.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1125 -10.0910 -3.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1126 -10.0809 -5.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1127 -8.7768 -6.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1128 -7.4829 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1129 -7.4930 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1130 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1132 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1133 1 2 1 0
1134 2 3 1 0
1135 2 4 1 0
1136 4 5 1 0
1137 5 6 1 0
1138 6 7 2 0
1139 7 8 1 0
1140 8 9 1 0
1141 9 10 1 0
1142 10 11 2 0
1143 10 12 1 0
1144 12 13 2 0
1145 13 14 1 0
1146 14 15 2 0
1147 15 16 1 0
1148 16 17 2 0
1149 12 17 1 0
1150 17 18 1 0
1151 18 19 1 0
1152 19 20 1 0
1153 20 21 2 0
1154 21 22 1 0
1155 22 23 2 0
1156 23 24 1 0
1157 24 25 2 0
1158 20 25 1 0
1159 8 26 2 0
1160 26 27 1 0
1161 27 28 2 0
1162 6 28 1 0
1163 2 28 1 0
1164 M END
1165 > <mr_id> (15)
1166 4309480
1167
1168 > <SMI> (15)
1169 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
1170
1171 > <Cluster> (15)
1172 20
1173
1174 $$$$
1175
1176 RDKit 2D
1177
1178 38 41 0 0 0 0 0 0 0 0999 V2000
1179 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1180 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1181 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1182 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1183 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1184 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1185 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1186 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1187 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1188 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1189 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1190 -7.7907 -1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1191 -9.0920 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1192 -9.0940 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1193 -10.3907 -1.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1194 -11.6919 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1195 -12.9910 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1196 -14.2901 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1197 -14.2901 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1198 -15.5883 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1199 -15.5861 2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1200 -16.8826 3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1201 -16.8774 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1202 -18.1730 5.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1203 -18.1671 7.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1204 -15.5758 5.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1205 -14.2793 5.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1206 -14.2845 3.7271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1207 -12.9910 1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1208 -11.6920 0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1209 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1210 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1211 -5.2060 2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1212 -6.2469 3.5887 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1213 -4.1686 3.5950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1214 -5.2096 4.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1215 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1216 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1217 1 2 1 0
1218 2 3 1 0
1219 3 4 1 0
1220 4 5 1 0
1221 5 6 1 0
1222 6 7 1 0
1223 7 8 1 0
1224 8 9 2 0
1225 9 10 1 0
1226 10 11 2 0
1227 11 12 1 0
1228 12 13 1 0
1229 13 14 2 0
1230 13 15 1 0
1231 15 16 1 0
1232 16 17 2 0
1233 17 18 1 0
1234 18 19 2 0
1235 19 20 1 0
1236 20 21 1 0
1237 21 22 2 0
1238 22 23 1 0
1239 23 24 1 0
1240 24 25 1 0
1241 23 26 2 0
1242 26 27 1 0
1243 27 28 2 0
1244 21 28 1 0
1245 19 29 1 0
1246 29 30 2 0
1247 16 30 1 0
1248 11 31 1 0
1249 31 32 2 0
1250 8 32 1 0
1251 32 33 1 0
1252 33 34 1 0
1253 33 35 1 0
1254 33 36 1 0
1255 6 37 1 0
1256 37 38 1 0
1257 3 38 1 0
1258 M END
1259 > <mr_id> (16)
1260 4210240
1261
1262 > <SMI> (16)
1263 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
1264
1265 > <Cluster> (16)
1266 19
1267
1268 $$$$
1269
1270 RDKit 2D
1271
1272 37 40 0 0 0 0 0 0 0 0999 V2000
1273 -7.8008 4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1274 -7.8002 5.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1275 -6.5006 6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1276 -6.4983 7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1277 -7.7964 8.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1278 -7.7945 9.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1279 -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1280 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1281 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1282 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1283 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1289 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 2.7434 -5.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 4.2117 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 4.8286 -6.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 6.3220 -7.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 7.0222 -6.0742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1295 6.9400 -8.4163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1296 8.4334 -8.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 9.0531 -9.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1298 10.5459 -10.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 11.4192 -8.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 10.7995 -7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 11.4981 -6.5169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1302 9.3067 -7.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1303 4.9571 -4.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1304 3.9496 -3.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1305 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1306 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1307 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1308 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1309 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1310 1 2 1 0
1311 2 3 1 0
1312 3 4 1 0
1313 4 5 1 0
1314 5 6 1 0
1315 3 7 1 0
1316 7 8 1 0
1317 8 9 1 0
1318 9 10 1 0
1319 10 11 1 0
1320 11 12 2 0
1321 12 13 1 0
1322 13 14 2 0
1323 14 15 1 0
1324 15 16 1 0
1325 16 17 1 0
1326 17 18 1 0
1327 18 19 2 0
1328 19 20 1 0
1329 20 21 1 0
1330 21 22 2 0
1331 21 23 1 0
1332 23 24 1 0
1333 24 25 2 0
1334 25 26 1 0
1335 26 27 2 0
1336 27 28 1 0
1337 28 29 1 0
1338 28 30 2 0
1339 24 30 1 0
1340 19 31 1 0
1341 31 32 1 0
1342 17 32 2 0
1343 15 33 2 0
1344 33 34 1 0
1345 34 35 2 0
1346 35 36 1 0
1347 14 36 1 0
1348 36 37 2 0
1349 11 37 1 0
1350 M END
1351 > <mr_id> (17)
1352 4345887
1353
1354 > <SMI> (17)
1355 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
1356
1357 > <Cluster> (17)
1358 0
1359
1360 $$$$
1361
1362 RDKit 2D
1363
1364 39 43 0 0 0 0 0 0 0 0999 V2000
1365 0.0203 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1366 -0.8122 10.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1367 -0.3969 9.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1368 -1.4375 8.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1369 -2.8881 8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1370 -3.3087 9.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1371 -2.2681 11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1372 -4.0118 7.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1373 -5.4782 7.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1374 -6.2314 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1375 -5.2305 5.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1376 -3.8775 6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1377 -2.5812 5.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1378 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1379 -3.6288 3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1380 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1381 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1382 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1383 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1384 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1385 -1.2907 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1386 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1387 -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1388 -3.8775 -6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1389 -3.8739 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1390 -5.1711 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1391 -6.4720 -7.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1392 -6.4757 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1393 -5.1785 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1394 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1395 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1396 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1397 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1398 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1399 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1400 -7.7218 6.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1401 -8.4254 7.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1402 -8.2123 5.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1403 -8.9155 6.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1404 1 2 1 0
1405 2 3 2 0
1406 3 4 1 0
1407 4 5 2 0
1408 5 6 1 0
1409 6 7 2 0
1410 2 7 1 0
1411 5 8 1 0
1412 8 9 1 0
1413 9 10 2 0
1414 10 11 1 0
1415 11 12 2 0
1416 8 12 1 0
1417 12 13 1 0
1418 13 14 1 0
1419 14 15 2 0
1420 14 16 1 0
1421 16 17 1 0
1422 17 18 2 0
1423 18 19 1 0
1424 19 20 2 0
1425 20 21 1 0
1426 21 22 1 0
1427 22 23 1 0
1428 23 24 1 0
1429 24 25 1 0
1430 25 26 1 0
1431 26 27 1 0
1432 27 28 1 0
1433 28 29 1 0
1434 24 29 1 0
1435 20 30 1 0
1436 30 31 2 0
1437 31 32 1 0
1438 32 33 2 0
1439 33 34 1 0
1440 34 35 2 0
1441 17 35 1 0
1442 30 35 1 0
1443 10 36 1 0
1444 36 37 1 0
1445 36 38 1 0
1446 36 39 1 0
1447 M END
1448 > <mr_id> (18)
1449 7815
1450
1451 > <SMI> (18)
1452 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
1453
1454 > <Cluster> (18)
1455 18
1456
1457 $$$$
1458
1459 RDKit 2D
1460
1461 25 27 0 0 0 0 0 0 0 0999 V2000
1462 14.5283 -3.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1463 13.4887 -3.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1464 13.4884 -5.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1465 14.5277 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1466 12.1912 -3.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1467 12.0344 -1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1468 10.5671 -1.2623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1469 9.8389 -2.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1470 8.3466 -2.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1471 7.7381 -4.0910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1472 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1473 5.4984 -5.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1474 4.0312 -5.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1475 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1476 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1477 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1478 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1479 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1480 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1482 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1483 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1484 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1485 5.2447 -3.1359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1486 10.8209 -3.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1487 1 2 1 0
1488 2 3 1 0
1489 2 4 1 0
1490 2 5 1 0
1491 5 6 2 0
1492 6 7 1 0
1493 7 8 2 0
1494 8 9 1 0
1495 9 10 1 0
1496 10 11 1 0
1497 11 12 2 0
1498 12 13 1 0
1499 13 14 2 0
1500 14 15 1 0
1501 15 16 1 0
1502 16 17 2 0
1503 16 18 1 0
1504 18 19 1 0
1505 19 20 1 0
1506 20 21 1 0
1507 21 22 1 0
1508 22 23 1 0
1509 18 23 1 0
1510 14 24 1 0
1511 11 24 1 0
1512 8 25 1 0
1513 5 25 1 0
1514 M END
1515 > <mr_id> (19)
1516 4209966
1517
1518 > <SMI> (19)
1519 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
1520
1521 > <Cluster> (19)
1522 17
1523
1524 $$$$
1525
1526 RDKit 2D
1527
1528 29 33 0 0 0 0 0 0 0 0999 V2000
1529 -10.5010 9.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1530 -9.9159 8.5706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1531 -8.4160 8.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1532 -7.6846 7.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1533 -8.4529 5.9513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1534 -9.9528 5.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1535 -10.6842 7.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1536 -7.7211 4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1537 -8.4898 3.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1538 -7.7577 2.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1539 -6.2537 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1540 -5.2684 0.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1541 -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1542 -4.0309 2.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1543 -5.4850 3.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1544 -6.2015 4.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1545 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1546 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1547 -1.2928 2.6973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1548 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1549 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1550 1.2964 2.6973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1551 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1553 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1555 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1556 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1557 -3.6486 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1558 1 2 1 0
1559 2 3 1 0
1560 3 4 1 0
1561 4 5 1 0
1562 5 6 1 0
1563 6 7 1 0
1564 2 7 1 0
1565 5 8 1 0
1566 8 9 2 0
1567 9 10 1 0
1568 10 11 2 0
1569 11 12 1 0
1570 12 13 2 0
1571 13 14 1 0
1572 14 15 1 0
1573 11 15 1 0
1574 15 16 2 0
1575 8 16 1 0
1576 13 17 1 0
1577 17 18 2 0
1578 18 19 1 0
1579 18 20 1 0
1580 20 21 2 0
1581 21 22 1 0
1582 21 23 1 0
1583 23 24 2 0
1584 24 25 1 0
1585 25 26 2 0
1586 20 26 1 0
1587 26 27 1 0
1588 27 28 1 0
1589 17 28 1 0
1590 28 29 2 0
1591 M END
1592 > <mr_id> (20)
1593 4362207
1594
1595 > <SMI> (20)
1596 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
1597
1598 > <Cluster> (20)
1599 16
1600
1601 $$$$
1602
1603 RDKit 2D
1604
1605 37 41 0 0 0 0 0 0 0 0999 V2000
1606 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1607 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1608 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1609 4.0872 0.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1610 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1611 6.3207 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1612 7.0514 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1613 6.2823 3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1614 4.7825 3.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1615 4.0518 2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1616 7.0134 5.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1617 8.2133 5.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1618 6.3978 6.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1619 7.5975 6.3266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1620 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1621 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1622 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1623 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1624 -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1625 -4.9153 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1626 -6.2219 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1627 -7.5133 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1628 -7.4980 -0.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1629 -6.1914 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1630 -4.9001 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1631 -6.1761 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1632 -7.3795 -3.9124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1633 -6.8992 -5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1634 -5.3993 -5.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1635 -4.9526 -3.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1636 -4.5045 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1637 -4.9789 -7.6197 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1638 -3.3126 -6.3777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1639 -3.7873 -7.4796 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1640 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1641 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1642 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1643 1 2 1 0
1644 2 3 1 0
1645 3 4 1 0
1646 4 5 1 0
1647 5 6 2 0
1648 6 7 1 0
1649 7 8 2 0
1650 8 9 1 0
1651 9 10 2 0
1652 5 10 1 0
1653 8 11 1 0
1654 11 12 1 0
1655 11 13 1 0
1656 11 14 1 0
1657 3 15 2 0
1658 15 16 1 0
1659 16 17 2 0
1660 17 18 1 0
1661 18 19 1 0
1662 19 20 1 0
1663 20 21 2 0
1664 21 22 1 0
1665 22 23 2 0
1666 23 24 1 0
1667 24 25 2 0
1668 20 25 1 0
1669 24 26 1 0
1670 26 27 2 0
1671 27 28 1 0
1672 28 29 2 0
1673 29 30 1 0
1674 26 30 1 0
1675 29 31 1 0
1676 31 32 1 0
1677 31 33 1 0
1678 31 34 1 0
1679 18 35 2 0
1680 35 36 1 0
1681 36 37 2 0
1682 2 37 1 0
1683 16 37 1 0
1684 M END
1685 > <mr_id> (21)
1686 4349584
1687
1688 > <SMI> (21)
1689 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
1690
1691 > <Cluster> (21)
1692 15
1693
1694 $$$$
1695
1696 RDKit 2D
1697
1698 34 37 0 0 0 0 0 0 0 0999 V2000
1699 -6.2193 5.8633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1700 -5.1815 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1701 -3.8807 6.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1702 -2.5835 5.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1703 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1704 -1.2907 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1705 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1706 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1707 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1708 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1709 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1710 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1711 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1712 3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1713 3.8890 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1714 5.1872 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1715 5.1850 -5.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1716 6.4832 -6.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1717 6.4833 -7.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1718 7.7823 -8.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1719 9.0814 -7.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1720 9.0814 -6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721 7.7824 -5.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1722 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723 3.8911 1.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1724 3.8890 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1725 2.8487 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1726 5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727 5.1855 4.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1728 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1729 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1730 -3.8880 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1731 -5.1852 3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1732 -6.2259 3.1633 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1733 1 2 1 0
1734 2 3 2 0
1735 3 4 1 0
1736 4 5 2 0
1737 5 6 1 0
1738 6 7 1 0
1739 7 8 2 0
1740 8 9 1 0
1741 9 10 2 0
1742 10 11 1 0
1743 11 12 2 0
1744 12 13 1 0
1745 13 14 1 0
1746 14 15 1 0
1747 15 16 1 0
1748 16 17 1 0
1749 17 18 1 0
1750 18 19 1 0
1751 19 20 1 0
1752 20 21 1 0
1753 21 22 1 0
1754 22 23 1 0
1755 18 23 1 0
1756 13 24 2 0
1757 24 25 1 0
1758 25 26 1 0
1759 26 27 2 0
1760 26 28 1 0
1761 28 29 2 0
1762 24 30 1 0
1763 30 31 2 0
1764 7 31 1 0
1765 11 31 1 0
1766 5 32 1 0
1767 32 33 2 0
1768 2 33 1 0
1769 33 34 1 0
1770 M END
1771 > <mr_id> (22)
1772 902
1773
1774 > <SMI> (22)
1775 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
1776
1777 > <Cluster> (22)
1778 0
1779
1780 $$$$
1781
1782 RDKit 2D
1783
1784 23 25 0 0 1 0 0 0 0 0999 V2000
1785 -3.5973 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1786 -3.5944 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1787 -4.8917 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1788 -4.8881 5.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1789 -3.5873 6.0231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1790 -2.2900 5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1791 -2.2935 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1792 -0.9971 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1793 0.0446 3.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1794 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1795 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1796 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1797 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1798 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1799 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1800 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1801 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1802 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1803 -3.5806 7.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1804 -4.6174 8.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1805 -2.2781 8.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1806 -2.2714 9.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1807 -2.2661 10.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1808 2 1 1 6
1809 2 3 1 0
1810 3 4 1 0
1811 4 5 1 0
1812 5 6 1 0
1813 6 7 1 0
1814 2 7 1 0
1815 7 8 1 6
1816 8 9 1 0
1817 8 10 1 0
1818 10 11 2 0
1819 11 12 1 0
1820 12 13 2 0
1821 13 14 1 0
1822 14 15 1 0
1823 15 16 1 0
1824 16 17 2 0
1825 17 18 1 0
1826 10 18 1 0
1827 14 18 2 0
1828 5 19 1 0
1829 19 20 2 0
1830 19 21 1 0
1831 21 22 1 0
1832 22 23 3 0
1833 M END
1834 > <mr_id> (23)
1835 4362208
1836
1837 > <SMI> (23)
1838 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
1839
1840 > <Cluster> (23)
1841 14
1842
1843 $$$$
1844
1845 RDKit 2D
1846
1847 33 36 0 0 0 0 0 0 0 0999 V2000
1848 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1849 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1850 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1851 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1852 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1853 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1854 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1855 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1856 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1857 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1858 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1859 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1860 2.5205 -6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1861 2.0570 -7.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1862 0.5570 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1863 -0.3261 -8.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1864 -1.8185 -8.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1865 -2.7045 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1866 -4.1957 -9.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 -4.8011 -8.2639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1868 -3.9152 -7.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1869 -4.3995 -5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1870 -2.4240 -7.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1871 -5.0821 -10.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1872 -4.4789 -12.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1873 -5.3668 -13.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1874 -6.8577 -13.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1875 -7.7485 -14.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1876 -9.2401 -14.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1877 -9.9523 -15.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1878 -7.4609 -11.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1879 -6.5731 -10.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1880 0.0935 -6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1881 1 2 1 0
1882 2 3 2 0
1883 3 4 1 0
1884 4 5 2 0
1885 5 6 1 0
1886 6 7 1 0
1887 6 8 2 0
1888 2 8 1 0
1889 8 9 1 0
1890 9 10 1 0
1891 10 11 2 0
1892 10 12 1 0
1893 12 13 2 0
1894 13 14 1 0
1895 14 15 2 0
1896 15 16 1 0
1897 16 17 1 0
1898 17 18 2 0
1899 18 19 1 0
1900 19 20 2 0
1901 20 21 1 0
1902 21 22 1 0
1903 21 23 2 0
1904 17 23 1 0
1905 19 24 1 0
1906 24 25 1 0
1907 25 26 1 0
1908 26 27 1 0
1909 27 28 1 0
1910 28 29 1 0
1911 29 30 1 0
1912 27 31 1 0
1913 31 32 1 0
1914 24 32 1 0
1915 15 33 1 0
1916 12 33 1 0
1917 M END
1918 > <mr_id> (24)
1919 4272835
1920
1921 > <SMI> (24)
1922 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
1923
1924 > <Cluster> (24)
1925 13
1926
1927 $$$$
1928
1929 RDKit 2D
1930
1931 33 35 0 0 0 0 0 0 0 0999 V2000
1932 -4.9447 3.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1933 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1934 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1935 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1936 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1937 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1938 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1939 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1940 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1941 3.8926 -1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1942 4.9319 -2.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1943 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1944 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1945 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1946 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1947 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1948 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1949 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1950 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1951 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1952 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1953 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1954 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1955 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1956 -3.9091 -1.5019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1957 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1958 -2.8664 -3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1959 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1960 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1961 -6.5006 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1962 -6.4983 -7.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1963 -7.5362 -8.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1964 -5.4579 -8.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1965 1 2 1 0
1966 2 3 1 0
1967 3 4 1 0
1968 4 5 2 0
1969 5 6 1 0
1970 6 7 2 0
1971 7 8 1 0
1972 8 9 2 0
1973 9 10 1 0
1974 10 11 3 0
1975 9 12 1 0
1976 12 13 1 0
1977 13 14 1 0
1978 14 15 2 0
1979 15 16 1 0
1980 16 17 2 0
1981 17 18 1 0
1982 17 19 1 0
1983 19 20 1 0
1984 19 21 2 0
1985 14 21 1 0
1986 12 22 2 0
1987 6 22 1 0
1988 22 23 1 0
1989 23 24 2 0
1990 4 24 1 0
1991 24 25 1 0
1992 25 26 1 0
1993 26 27 2 0
1994 26 28 1 0
1995 28 29 2 0
1996 29 30 1 0
1997 30 31 1 0
1998 31 32 1 0
1999 31 33 1 0
2000 M END
2001 > <mr_id> (25)
2002 2423880
2003
2004 > <SMI> (25)
2005 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
2006
2007 > <Cluster> (25)
2008 1
2009
2010 $$$$
2011
2012 RDKit 2D
2013
2014 29 31 0 0 0 0 0 0 0 0999 V2000
2015 -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2016 -5.2025 5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2017 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2018 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2019 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2020 -2.6111 0.7486 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 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2023 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2024 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2025 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2026 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2027 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2028 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2029 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2030 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2031 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2032 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2033 6.4956 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2034 7.5328 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2035 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2036 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2037 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2038 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2039 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2040 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2041 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2042 -5.2025 -5.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2043 -6.2404 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2044 1 2 1 0
2045 2 3 1 0
2046 3 4 1 0
2047 4 5 1 0
2048 5 6 1 0
2049 6 7 2 0
2050 7 8 1 0
2051 8 9 2 0
2052 9 10 1 0
2053 10 11 2 0
2054 11 12 1 0
2055 12 13 1 0
2056 13 14 1 0
2057 14 15 2 0
2058 15 16 1 0
2059 16 17 2 0
2060 17 18 1 0
2061 18 19 1 0
2062 19 20 3 0
2063 18 21 2 0
2064 14 21 1 0
2065 12 22 2 0
2066 8 22 1 0
2067 22 23 1 0
2068 23 24 2 0
2069 6 24 1 0
2070 24 25 1 0
2071 25 26 1 0
2072 26 27 1 0
2073 27 28 1 0
2074 28 29 1 0
2075 M END
2076 > <mr_id> (26)
2077 2050
2078
2079 > <SMI> (26)
2080 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
2081
2082 > <Cluster> (26)
2083 0
2084
2085 $$$$
2086
2087 RDKit 2D
2088
2089 28 31 0 0 1 0 0 0 0 0999 V2000
2090 -1.2770 7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2091 -1.2813 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2092 -2.5829 5.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2093 -2.5882 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2094 -1.2919 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2095 0.0099 3.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2096 1.0470 3.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2097 0.0151 5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2098 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2099 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2100 -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2101 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2102 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2103 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2104 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2105 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2106 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2107 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2108 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2109 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2110 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2111 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2112 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2113 6.4908 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2114 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2115 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2116 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2117 2.8568 3.6007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2118 1 2 1 0
2119 2 3 1 0
2120 3 4 1 0
2121 4 5 1 0
2122 5 6 1 0
2123 6 7 1 1
2124 6 8 1 0
2125 2 8 1 0
2126 5 9 1 1
2127 9 10 2 0
2128 10 11 1 0
2129 10 12 1 0
2130 12 13 2 0
2131 13 14 1 0
2132 13 15 1 0
2133 15 16 1 0
2134 16 17 2 0
2135 16 18 1 0
2136 18 19 2 0
2137 19 20 1 0
2138 20 21 1 0
2139 9 21 1 0
2140 15 21 2 0
2141 19 22 1 0
2142 22 23 2 0
2143 23 24 1 0
2144 24 25 2 0
2145 25 26 1 0
2146 26 27 2 0
2147 22 27 1 0
2148 27 28 1 0
2149 M END
2150 > <mr_id> (27)
2151 3645
2152
2153 > <SMI> (27)
2154 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
2155
2156 > <Cluster> (27)
2157 12
2158
2159 $$$$
2160
2161 RDKit 2D
2162
2163 31 34 0 0 0 0 0 0 0 0999 V2000
2164 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2165 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2166 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2167 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2168 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2169 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2170 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2171 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2172 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2173 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2174 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2175 2.6056 -5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2176 3.9072 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2177 5.2037 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2178 6.2450 -5.8341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2179 5.1985 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2180 6.2356 -3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2181 3.8969 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2182 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2183 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2184 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2185 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2186 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2187 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2188 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2189 -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2190 -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2191 -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2192 -9.0986 -7.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2193 -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2194 -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2195 1 2 1 0
2196 2 3 1 0
2197 3 4 2 0
2198 4 5 1 0
2199 5 6 2 0
2200 6 7 1 0
2201 7 8 2 0
2202 8 9 1 0
2203 9 10 1 0
2204 10 11 1 0
2205 11 12 2 0
2206 12 13 1 0
2207 13 14 2 0
2208 14 15 1 0
2209 14 16 1 0
2210 16 17 1 0
2211 16 18 2 0
2212 11 18 1 0
2213 9 19 2 0
2214 5 19 1 0
2215 19 20 1 0
2216 20 21 2 0
2217 3 21 1 0
2218 21 22 1 0
2219 22 23 1 0
2220 23 24 1 0
2221 24 25 1 0
2222 25 26 1 0
2223 26 27 1 0
2224 27 28 1 0
2225 28 29 1 0
2226 29 30 1 0
2227 30 31 1 0
2228 26 31 1 0
2229 M END
2230 > <mr_id> (28)
2231 7006
2232
2233 > <SMI> (28)
2234 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
2235
2236 > <Cluster> (28)
2237 0
2238
2239 $$$$
2240
2241 RDKit 2D
2242
2243 27 29 0 0 0 0 0 0 0 0999 V2000
2244 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2245 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2246 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2247 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2248 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2249 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2250 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2251 -3.8990 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2252 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2253 -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2254 -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2255 -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2256 -9.0998 3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2257 -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2258 -10.3933 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2259 -11.6898 0.7340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2260 -12.9914 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2261 -14.0285 0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2262 -12.9966 2.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2263 -11.7002 3.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2264 -11.7044 4.9340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2265 -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2266 -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2267 -6.5025 -0.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2268 -7.5426 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2269 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2270 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2271 1 2 1 0
2272 2 3 1 0
2273 3 4 2 0
2274 4 5 1 0
2275 5 6 2 0
2276 6 7 1 0
2277 7 8 1 0
2278 8 9 1 0
2279 9 10 2 0
2280 10 11 1 0
2281 11 12 2 0
2282 12 13 1 0
2283 13 14 1 0
2284 14 15 2 0
2285 15 16 1 0
2286 16 17 2 0
2287 17 18 1 0
2288 17 19 1 0
2289 19 20 2 0
2290 14 20 1 0
2291 20 21 1 0
2292 12 22 1 0
2293 22 23 2 0
2294 9 23 1 0
2295 23 24 1 0
2296 24 25 1 0
2297 6 26 1 0
2298 26 27 2 0
2299 3 27 1 0
2300 M END
2301 > <mr_id> (29)
2302 4362210
2303
2304 > <SMI> (29)
2305 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
2306
2307 > <Cluster> (29)
2308 11
2309
2310 $$$$
2311
2312 RDKit 2D
2313
2314 31 34 0 0 0 0 0 0 0 0999 V2000
2315 -4.6549 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2316 -3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2317 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2318 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2319 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2320 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2321 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2322 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2323 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2324 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2325 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2326 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2327 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2328 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2329 -4.9282 3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2330 -4.9331 5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2331 -3.6365 5.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2332 -2.3350 5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2333 -1.0361 5.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2334 0.2650 5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2335 1.5642 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2336 2.8631 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2337 2.8628 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2338 3.9020 3.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2339 1.5637 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2340 0.2648 3.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2341 1.5634 1.4998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2342 2.6021 0.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2343 0.5238 0.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2344 1.5626 0.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2345 -2.3301 3.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2346 1 2 1 0
2347 2 3 1 0
2348 3 4 1 0
2349 4 5 2 0
2350 5 6 1 0
2351 6 7 2 0
2352 7 8 1 0
2353 7 9 1 0
2354 9 10 1 0
2355 9 11 1 0
2356 11 12 2 0
2357 6 12 1 0
2358 12 13 1 0
2359 3 13 2 0
2360 2 14 1 0
2361 14 15 2 0
2362 15 16 1 0
2363 16 17 2 0
2364 17 18 1 0
2365 18 19 1 0
2366 19 20 1 0
2367 20 21 2 0
2368 21 22 1 0
2369 22 23 2 0
2370 23 24 1 0
2371 23 25 1 0
2372 25 26 2 0
2373 20 26 1 0
2374 25 27 1 0
2375 27 28 2 0
2376 27 29 2 0
2377 27 30 1 0
2378 18 31 2 0
2379 14 31 1 0
2380 M END
2381 > <mr_id> (30)
2382 4303161
2383
2384 > <SMI> (30)
2385 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
2386
2387 > <Cluster> (30)
2388 10
2389
2390 $$$$
2391
2392 RDKit 2D
2393
2394 37 41 0 0 0 0 0 0 0 0999 V2000
2395 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2396 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2397 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2398 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2399 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2400 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2401 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2402 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2403 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2404 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2405 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2406 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2407 -7.7876 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2408 -8.8299 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2409 -7.7802 -3.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2410 -9.0758 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2411 -9.0707 -5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2412 -10.3671 -6.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2413 -11.6687 -5.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2414 -12.7059 -5.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2415 -11.6740 -3.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2416 -12.9748 -3.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2417 -12.9779 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2418 -14.2769 -0.7892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2419 -14.2770 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2420 -12.9780 1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2421 -11.6789 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2422 -11.6789 -0.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2423 -10.3792 1.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2424 -10.3768 2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2425 -9.0766 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2426 -7.7787 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2427 -7.7811 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2428 -9.0813 0.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2429 -10.3776 -3.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2430 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2431 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2432 1 2 1 0
2433 2 3 1 0
2434 3 4 1 0
2435 4 5 1 0
2436 5 6 1 0
2437 6 7 1 0
2438 7 8 2 0
2439 8 9 1 0
2440 9 10 2 0
2441 10 11 1 0
2442 11 12 2 0
2443 7 12 1 0
2444 10 13 1 0
2445 13 14 2 0
2446 13 15 1 0
2447 15 16 1 0
2448 16 17 2 0
2449 17 18 1 0
2450 18 19 2 0
2451 19 20 1 0
2452 19 21 1 0
2453 21 22 1 0
2454 22 23 1 0
2455 23 24 2 0
2456 24 25 1 0
2457 25 26 2 0
2458 26 27 1 0
2459 27 28 2 0
2460 23 28 1 0
2461 27 29 1 0
2462 29 30 2 0
2463 30 31 1 0
2464 31 32 2 0
2465 32 33 1 0
2466 33 34 2 0
2467 29 34 1 0
2468 21 35 2 0
2469 16 35 1 0
2470 5 36 1 0
2471 36 37 1 0
2472 2 37 1 0
2473 M END
2474 > <mr_id> (31)
2475 2087
2476
2477 > <SMI> (31)
2478 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
2479
2480 > <Cluster> (31)
2481 9
2482
2483 $$$$
2484
2485 RDKit 2D
2486
2487 27 29 0 0 0 0 0 0 0 0999 V2000
2488 4.0391 -6.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2489 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2490 3.8056 -3.8679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2491 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2492 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2493 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2494 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2495 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2496 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2497 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499 -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2500 -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2501 -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2502 -3.6383 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2503 1.3786 -3.8595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2504 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2505 0.9498 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2506 1.4321 -7.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2507 -0.5420 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2508 -1.4322 -7.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2509 -0.9518 -8.6377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2510 -2.9229 -7.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2511 -3.5234 -5.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2512 -2.6333 -4.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2513 -1.1427 -4.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2514 -0.4306 -3.9902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2515 1 2 1 0
2516 2 3 2 0
2517 3 4 1 0
2518 4 5 1 0
2519 5 6 1 0
2520 6 7 2 0
2521 7 8 1 0
2522 8 9 2 0
2523 9 10 1 0
2524 10 11 2 0
2525 6 11 1 0
2526 9 12 1 0
2527 12 13 2 0
2528 12 14 2 0
2529 12 15 1 0
2530 4 16 2 0
2531 16 17 1 0
2532 2 17 1 0
2533 17 18 1 0
2534 18 19 2 0
2535 18 20 1 0
2536 20 21 2 0
2537 21 22 1 0
2538 21 23 1 0
2539 23 24 2 0
2540 24 25 1 0
2541 25 26 2 0
2542 20 26 1 0
2543 26 27 1 0
2544 M END
2545 > <mr_id> (32)
2546 4197090
2547
2548 > <SMI> (32)
2549 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
2550
2551 > <Cluster> (32)
2552 8
2553
2554 $$$$
2555
2556 RDKit 2D
2557
2558 40 44 0 0 0 0 0 0 0 0999 V2000
2559 -12.6605 -0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2560 -11.9527 -1.2335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2561 -12.4383 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2562 -13.1458 -1.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2563 -10.4605 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 -9.8531 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2565 -8.3610 0.4613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2566 -7.7536 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2567 -6.2640 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2568 -5.5150 3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2569 -4.0476 2.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2570 -3.9086 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 -5.2594 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2572 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2573 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2574 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2575 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2576 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2577 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2578 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2579 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2580 1.2995 2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2581 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2582 2.6056 5.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2583 3.9072 5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2584 5.2037 5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2585 6.5045 5.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2586 6.5075 7.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2587 7.8083 8.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2588 7.8136 9.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2589 9.1152 10.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2590 10.4116 9.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2591 10.4065 8.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2592 11.4437 7.6233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2593 9.1049 7.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2594 5.1985 3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2595 6.2356 3.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2596 3.8969 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2597 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2598 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2599 1 2 1 0
2600 2 3 2 0
2601 2 4 2 0
2602 2 5 1 0
2603 5 6 1 0
2604 6 7 1 0
2605 7 8 1 0
2606 8 9 1 0
2607 9 10 2 0
2608 10 11 1 0
2609 11 12 2 0
2610 12 13 1 0
2611 9 13 1 0
2612 12 14 1 0
2613 14 15 2 0
2614 15 16 1 0
2615 16 17 2 0
2616 17 18 1 0
2617 18 19 2 0
2618 19 20 1 0
2619 20 21 2 0
2620 21 22 1 0
2621 22 23 1 0
2622 23 24 2 0
2623 24 25 1 0
2624 25 26 2 0
2625 26 27 1 0
2626 27 28 1 0
2627 28 29 1 0
2628 29 30 2 0
2629 30 31 1 0
2630 31 32 2 0
2631 32 33 1 0
2632 33 34 1 0
2633 33 35 2 0
2634 29 35 1 0
2635 26 36 1 0
2636 36 37 1 0
2637 36 38 2 0
2638 23 38 1 0
2639 21 39 1 0
2640 17 39 1 0
2641 39 40 2 0
2642 14 40 1 0
2643 M END
2644 > <mr_id> (33)
2645 2424686
2646
2647 > <SMI> (33)
2648 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
2649
2650 > <Cluster> (33)
2651 7
2652
2653 $$$$
2654
2655 RDKit 2D
2656
2657 35 40 0 0 1 0 0 0 0 0999 V2000
2658 -8.6033 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2659 -7.5631 -0.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2660 -7.5616 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2661 -6.2641 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2662 -4.9600 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2663 -3.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2664 -2.2900 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2665 -0.9500 -1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2666 0.2800 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2667 1.5200 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2668 2.8600 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2669 2.8600 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2670 4.3300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2671 4.6977 2.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2672 5.2300 0.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2673 4.3300 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2674 4.7095 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2675 1.5200 1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2676 0.2800 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2677 -0.9500 1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2678 -2.2700 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2679 -3.6200 1.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2680 -4.9500 0.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2681 -0.4800 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2682 -1.2400 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2683 -0.4700 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2684 1.0500 5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2685 1.8200 4.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2686 1.0500 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2687 1.0400 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2688 1.8200 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2689 1.0400 -5.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2690 -0.4900 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2691 -1.2500 -4.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2692 -0.4800 -2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2693 1 2 1 0
2694 2 3 1 0
2695 2 4 1 0
2696 5 4 1 1
2697 5 6 1 0
2698 6 7 1 0
2699 7 8 1 0
2700 8 9 1 0
2701 9 10 2 0
2702 10 11 1 0
2703 11 12 2 0
2704 12 13 1 0
2705 13 14 2 0
2706 13 15 1 0
2707 15 16 1 0
2708 11 16 1 0
2709 16 17 2 0
2710 12 18 1 0
2711 18 19 2 0
2712 19 20 1 0
2713 20 21 1 0
2714 21 22 1 0
2715 22 23 1 0
2716 5 23 1 0
2717 20 24 1 0
2718 24 25 2 0
2719 25 26 1 0
2720 26 27 2 0
2721 27 28 1 0
2722 28 29 2 0
2723 18 29 1 0
2724 24 29 1 0
2725 10 30 1 0
2726 30 31 2 0
2727 31 32 1 0
2728 32 33 2 0
2729 33 34 1 0
2730 34 35 2 0
2731 8 35 1 0
2732 30 35 1 0
2733 M END
2734 > <mr_id> (34)
2735 67
2736
2737 > <SMI> (34)
2738 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
2739
2740 > <Cluster> (34)
2741 6
2742
2743 $$$$
2744
2745 RDKit 2D
2746
2747 41 45 0 0 0 0 0 0 0 0999 V2000
2748 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2749 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2750 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2751 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2752 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2753 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2754 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2755 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2756 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2757 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2758 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2759 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2760 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2761 -3.9067 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2762 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2763 -5.2025 -5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2764 -6.5006 -6.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2765 -6.5005 -7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2766 -7.7994 -8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2767 -9.0986 -7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2768 -9.0988 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2769 -7.7999 -5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2770 1.2964 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2771 2.5942 3.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2772 2.5918 5.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2773 1.2915 5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2774 -0.0063 5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2775 -0.0038 3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2776 1.2859 7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2777 2.3231 8.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2778 -0.0161 8.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2779 -0.0217 9.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2780 -1.3220 10.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2781 -1.3245 11.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2782 -0.0267 12.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2783 -0.0261 14.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2784 1.2735 14.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2785 1.2739 16.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2786 2.3127 14.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2787 1.2736 11.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2788 1.2761 10.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2789 1 2 1 0
2790 2 3 1 0
2791 3 4 2 0
2792 4 5 1 0
2793 5 6 2 0
2794 6 7 1 0
2795 7 8 2 0
2796 8 9 1 0
2797 9 10 2 0
2798 5 10 1 0
2799 10 11 1 0
2800 11 12 2 0
2801 3 12 1 0
2802 12 13 1 0
2803 13 14 1 0
2804 14 15 1 0
2805 15 16 1 0
2806 16 17 1 0
2807 17 18 1 0
2808 18 19 1 0
2809 19 20 1 0
2810 20 21 1 0
2811 21 22 1 0
2812 17 22 1 0
2813 6 23 1 0
2814 23 24 1 0
2815 24 25 1 0
2816 25 26 1 0
2817 26 27 1 0
2818 27 28 1 0
2819 23 28 1 0
2820 26 29 1 0
2821 29 30 2 0
2822 29 31 1 0
2823 31 32 1 0
2824 32 33 2 0
2825 33 34 1 0
2826 34 35 2 0
2827 35 36 1 0
2828 36 37 1 0
2829 37 38 1 0
2830 37 39 1 0
2831 35 40 1 0
2832 40 41 2 0
2833 32 41 1 0
2834 M END
2835 > <mr_id> (35)
2836 4291116
2837
2838 > <SMI> (35)
2839 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
2840
2841 > <Cluster> (35)
2842 5
2843
2844 $$$$
2845
2846 RDKit 2D
2847
2848 34 38 0 0 0 0 0 0 0 0999 V2000
2849 -5.7794 -9.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2850 -4.8342 -9.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2851 -3.7215 -9.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2852 -5.0445 -7.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2853 -6.4347 -6.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2854 -6.6418 -5.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2855 -5.4588 -4.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2856 -5.6629 -3.0890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2857 -4.4777 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2858 -4.6909 -0.7107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2859 -3.5360 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2860 -2.1322 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2861 -1.1017 0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2862 0.4087 0.6930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2863 1.2438 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2864 2.7297 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2865 3.5918 -1.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2866 3.0835 -2.6775 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2867 5.0862 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2868 5.7221 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2869 4.8635 1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2870 3.3690 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2871 2.6835 1.9830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2872 0.7996 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2873 1.9546 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2874 1.7236 -4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2875 2.6594 -5.1934 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2876 0.3554 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2877 -0.8174 -3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2878 -0.5686 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2879 -1.8835 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2880 -3.0918 -2.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2881 -4.0686 -5.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2882 -3.8615 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2883 1 2 1 0
2884 2 3 2 0
2885 2 4 1 0
2886 4 5 2 0
2887 5 6 1 0
2888 6 7 2 0
2889 7 8 1 0
2890 8 9 1 0
2891 9 10 2 0
2892 10 11 1 0
2893 11 12 2 0
2894 12 13 1 0
2895 13 14 1 0
2896 14 15 2 0
2897 15 16 1 0
2898 16 17 2 0
2899 17 18 1 0
2900 17 19 1 0
2901 19 20 2 0
2902 20 21 1 0
2903 21 22 2 0
2904 16 22 1 0
2905 22 23 1 0
2906 15 24 1 0
2907 24 25 2 0
2908 25 26 1 0
2909 26 27 1 0
2910 26 28 2 0
2911 28 29 1 0
2912 29 30 2 0
2913 24 30 1 0
2914 30 31 1 0
2915 12 31 1 0
2916 31 32 2 0
2917 9 32 1 0
2918 7 33 1 0
2919 33 34 2 0
2920 4 34 1 0
2921 M END
2922 > <mr_id> (36)
2923 4297285
2924
2925 > <SMI> (36)
2926 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
2927
2928 > <Cluster> (36)
2929 4
2930
2931 $$$$