Mercurial > repos > deepakjadmin > mayatool3_test2

comparison data/Sample1.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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-1:000000000000 0:4816e4a8ae95
1 Spirilene
2 NPC 12051113412D
3
4 29 32 0 0 0 0 999 V2000
5 9.2769 6.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 8.6077 5.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7 9.6951 5.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8 9.9460 5.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 8.8586 5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 8.5658 6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 9.9879 6.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 9.2769 7.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13 7.8590 10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 7.8172 6.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 7.1479 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 10.7408 6.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17 8.5658 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 8.5658 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 9.9879 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 6.4369 10.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 7.1479 9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 5.7259 9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23 6.4369 8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 5.7259 10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25 5.0190 8.7959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
26 8.5658 9.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27 9.2769 8.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 7.8590 11.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 7.2107 5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30 7.6498 6.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31 6.8552 7.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 6.4160 5.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33 6.2487 6.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34 2 1 1 0 0 0 0
35 3 4 1 0 0 0 0
36 4 1 1 0 0 0 0
37 5 2 1 0 0 0 0
38 6 1 1 0 0 0 0
39 7 1 1 0 0 0 0
40 8 15 1 0 0 0 0
41 9 13 2 0 0 0 0
42 10 2 1 0 0 0 0
43 11 9 1 0 0 0 0
44 12 4 2 0 0 0 0
45 13 22 1 0 0 0 0
46 14 6 1 0 0 0 0
47 15 7 1 0 0 0 0
48 16 11 1 0 0 0 0
49 17 11 2 0 0 0 0
50 18 19 2 0 0 0 0
51 19 17 1 0 0 0 0
52 20 16 2 0 0 0 0
53 21 18 1 0 0 0 0
54 22 23 1 0 0 0 0
55 23 8 1 0 0 0 0
56 24 9 1 0 0 0 0
57 25 10 2 0 0 0 0
58 26 10 1 0 0 0 0
59 27 26 2 0 0 0 0
60 28 25 1 0 0 0 0
61 29 27 1 0 0 0 0
62 8 14 1 0 0 0 0
63 5 3 1 0 0 0 0
64 29 28 2 0 0 0 0
65 18 20 1 0 0 0 0
66 M END
67 > <Name>
68 Spirilene
69
70 > <MolecularFormula>
71 C24H28FN3O
72
73 > <MolecularWeight>
74 393.50
75
76 > <ExactMass>
77 393.2216
78
79 > <HeavyAtoms>
80 29
81
82 > <Rings>
83 4
84
85 > <AromaticRings>
86 2
87
88 > <MolecularVolume>
89 379.26
90
91 > <RotatableBonds>
92 5
93
94 > <HydrogenBondDonors>
95 1
96
97 > <HydrogenBondAcceptors>
98 4
99
100 > <SLogP>
101 5.19
102
103 > <SMR>
104 116.99
105
106 > <TPSA>
107 35.58
108
109 > <Fsp3Carbons>
110 0.38
111
112 > <Sp3Carbons>
113 9
114
115 > <MolecularComplexity>
116 71
117
118 $$$$
119 Etonogestrel
120 NPC 12051113412D
121
122 28 31 0 0 1 0 999 V2000
123 0.2091 1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
124 0.9511 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
125 1.0099 0.6081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
126 0.2954 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
127 -0.4191 0.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
128 -1.1335 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
129 -0.4191 -0.2169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
130 0.2954 -0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
131 0.2954 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
132 -0.4191 -1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
133 -1.1335 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
134 -1.8480 -1.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
135 -2.5625 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
136 -3.2770 -1.8669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
137 -2.5625 -0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
138 -1.8480 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
139 -1.1335 -0.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
140 1.0099 -0.2169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
141 1.7945 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
142 2.2794 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
143 1.7945 0.8630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
144 1.8062 1.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
145 2.4921 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
146 3.1896 1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
147 -1.1335 0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
148 -0.4191 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
149 0.2954 0.1956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
150 1.0099 -1.0419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
151 1 2 1 0 0 0 0
152 3 4 1 0 0 0 0
153 4 5 1 0 0 0 0
154 5 6 2 0 0 0 0
155 5 7 1 0 0 0 0
156 7 8 1 0 0 0 0
157 8 9 1 0 0 0 0
158 9 10 1 0 0 0 0
159 10 11 1 0 0 0 0
160 11 12 2 0 0 0 0
161 12 13 1 0 0 0 0
162 13 14 2 0 0 0 0
163 13 15 1 0 0 0 0
164 15 16 1 0 0 0 0
165 16 17 1 0 0 0 0
166 7 17 1 0 0 0 0
167 11 17 1 0 0 0 0
168 8 18 1 0 0 0 0
169 3 18 1 0 0 0 0
170 18 19 1 0 0 0 0
171 19 20 1 0 0 0 0
172 20 21 1 0 0 0 0
173 3 21 1 0 0 0 0
174 21 22 1 1 0 0 0
175 21 23 1 6 0 0 0
176 23 24 3 0 0 0 0
177 17 25 1 1 0 0 0
178 7 26 1 6 0 0 0
179 8 27 1 1 0 0 0
180 18 28 1 6 0 0 0
181 3 2 1 1 0 0 0
182 M END
183 > <Name>
184 Etonogestrel
185
186 > <MolecularFormula>
187 C22H28O2
188
189 > <MolecularWeight>
190 324.46
191
192 > <ExactMass>
193 324.2089
194
195 > <HeavyAtoms>
196 24
197
198 > <Rings>
199 4
200
201 > <AromaticRings>
202 0
203
204 > <MolecularVolume>
205 344.10
206
207 > <RotatableBonds>
208 1
209
210 > <HydrogenBondDonors>
211 1
212
213 > <HydrogenBondAcceptors>
214 2
215
216 > <SLogP>
217 4.34
218
219 > <SMR>
220 95.53
221
222 > <TPSA>
223 37.30
224
225 > <Fsp3Carbons>
226 0.68
227
228 > <Sp3Carbons>
229 15
230
231 > <MolecularComplexity>
232 43
233
234 $$$$
235 Diacetylmorphine
236 NPC 12051113412D
237
238 29 33 0 0 0 0 999 V2000
239 0.1416 -0.0666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
240 0.1443 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
241 -0.5828 -0.4802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
242 0.8549 -0.4913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
243 0.1416 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
244 -0.5607 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
245 0.8549 1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
246 -1.1741 0.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
247 -0.5828 -1.3128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
248 1.5710 -0.0666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
249 0.8466 -1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
250 1.6598 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
251 -0.5607 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
252 1.5710 0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
253 0.8549 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
254 0.1138 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
255 -1.2656 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
256 2.1261 -0.4913 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
257 0.1443 2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
258 -1.2462 2.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
259 -1.2685 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260 3.1613 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
261 -1.9790 1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
262 -0.3831 -3.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
263 -2.1233 -3.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
264 -1.9707 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
265 -2.7340 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
266 0.8272 0.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
267 -1.3676 -0.7346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
268 1 2 1 0 0 0 0
269 1 3 1 0 0 0 0
270 1 4 1 0 0 0 0
271 1 5 1 1 0 0 0
272 2 6 2 0 0 0 0
273 2 7 1 0 0 0 0
274 3 8 1 0 0 0 0
275 3 9 1 0 0 0 0
276 4 10 1 0 0 0 0
277 4 11 1 0 0 0 0
278 5 12 1 0 0 0 0
279 6 13 1 0 0 0 0
280 7 14 1 0 0 0 0
281 7 15 2 0 0 0 0
282 9 16 1 0 0 0 0
283 9 17 1 6 0 0 0
284 18 10 1 1 0 0 0
285 13 19 2 0 0 0 0
286 13 20 1 0 0 0 0
287 17 21 1 0 0 0 0
288 18 22 1 0 0 0 0
289 20 23 1 0 0 0 0
290 21 24 1 0 0 0 0
291 21 25 2 0 0 0 0
292 23 26 1 0 0 0 0
293 23 27 2 0 0 0 0
294 6 8 1 0 0 0 0
295 10 14 1 0 0 0 0
296 11 16 2 0 0 0 0
297 18 12 1 1 0 0 0
298 15 19 1 0 0 0 0
299 4 28 1 1 0 0 0
300 3 29 1 1 0 0 0
301 M END
302 > <Name>
303 Diacetylmorphine
304
305 > <MolecularFormula>
306 C21H23NO5
307
308 > <MolecularWeight>
309 369.41
310
311 > <ExactMass>
312 369.1576
313
314 > <HeavyAtoms>
315 27
316
317 > <Rings>
318 5
319
320 > <AromaticRings>
321 1
322
323 > <MolecularVolume>
324 338.27
325
326 > <RotatableBonds>
327 4
328
329 > <HydrogenBondDonors>
330 0
331
332 > <HydrogenBondAcceptors>
333 6
334
335 > <SLogP>
336 3.13
337
338 > <SMR>
339 98.79
340
341 > <TPSA>
342 67.14
343
344 > <Fsp3Carbons>
345 0.52
346
347 > <Sp3Carbons>
348 11
349
350 > <MolecularComplexity>
351 60
352
353 $$$$
354 Maraviroc
355 NPC 12051113412D
356
357 37 41 0 0 1 0 999 V2000
358 4.7191 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
359 3.9123 -1.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
360 3.6582 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
361 3.3597 -2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
362 3.5304 -2.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
363 2.8155 -3.3800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
364 2.2030 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
365 1.3959 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
366 2.5393 -2.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
367 2.1275 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
368 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
369 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
370 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
371 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
373 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
374 0.4999 -0.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
375 0.0773 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376 0.4796 1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
377 0.0570 2.0200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
378 0.4593 2.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
379 0.0367 3.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
380 -0.7882 3.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
381 0.4390 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
382 0.0164 4.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
383 0.4187 5.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
384 1.2436 5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
385 1.0888 6.4200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
386 2.0148 5.9028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
387 1.6662 4.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
388 1.2639 4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 -0.7679 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 -1.1702 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 -1.9951 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 -2.4178 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 -2.0154 2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 -1.1905 2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 1 2 1 0 0 0 0
396 2 3 1 0 0 0 0
397 2 4 1 0 0 0 0
398 4 5 2 0 0 0 0
399 5 6 1 0 0 0 0
400 6 7 2 0 0 0 0
401 7 8 1 0 0 0 0
402 7 9 1 0 0 0 0
403 4 9 1 0 0 0 0
404 9 10 1 0 0 0 0
405 10 11 1 0 0 0 0
406 11 12 1 0 0 0 0
407 12 13 1 0 0 0 0
408 13 14 1 0 0 0 0
409 14 15 1 0 0 0 0
410 15 16 1 0 0 0 0
411 10 16 1 0 0 0 0
412 15 17 1 1 0 0 0
413 12 17 1 6 0 0 0
414 17 18 1 0 0 0 0
415 18 19 1 0 0 0 0
416 19 20 1 0 0 0 0
417 20 21 1 1 0 0 0
418 21 22 1 0 0 0 0
419 22 23 2 0 0 0 0
420 22 24 1 0 0 0 0
421 24 25 1 0 0 0 0
422 25 26 1 0 0 0 0
423 26 27 1 0 0 0 0
424 27 28 1 0 0 0 0
425 27 29 1 0 0 0 0
426 27 30 1 0 0 0 0
427 30 31 1 0 0 0 0
428 24 31 1 0 0 0 0
429 20 32 1 0 0 0 0
430 32 33 2 0 0 0 0
431 33 34 1 0 0 0 0
432 34 35 2 0 0 0 0
433 35 36 1 0 0 0 0
434 36 37 2 0 0 0 0
435 32 37 1 0 0 0 0
436 M END
437 > <Name>
438 Maraviroc
439
440 > <MolecularFormula>
441 C29H41F2N5O
442
443 > <MolecularWeight>
444 513.67
445
446 > <ExactMass>
447 513.3279
448
449 > <HeavyAtoms>
450 37
451
452 > <Rings>
453 5
454
455 > <AromaticRings>
456 2
457
458 > <MolecularVolume>
459 486.75
460
461 > <RotatableBonds>
462 8
463
464 > <HydrogenBondDonors>
465 1
466
467 > <HydrogenBondAcceptors>
468 6
469
470 > <SLogP>
471 7.09
472
473 > <SMR>
474 141.51
475
476 > <TPSA>
477 63.05
478
479 > <Fsp3Carbons>
480 0.69
481
482 > <Sp3Carbons>
483 20
484
485 > <MolecularComplexity>
486 72
487
488 $$$$
489 Melagatran
490 NPC 12051113412D
491
492 31 33 0 0 1 0 999 V2000
493 5.5979 -0.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
494 4.9923 0.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
495 5.1747 1.1827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
496 4.2043 0.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
497 3.5987 0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
498 2.8107 0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
499 2.6283 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
500 1.8403 -0.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
501 1.2347 -0.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
502 0.4467 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
503 0.2643 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
504 -0.1588 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
505 -0.1909 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
506 -1.0153 1.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
507 -0.9832 0.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
508 -1.5435 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
509 -1.2992 -1.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
510 -2.3481 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
511 -2.5924 0.6098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
512 -2.0321 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
513 -2.2764 2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
514 -3.0810 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
515 -1.7162 2.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
516 -2.9083 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
517 -3.7129 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
518 -4.2732 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
519 -4.0289 -1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
520 -3.2243 -2.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
521 -2.6640 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
522 3.2339 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
523 4.0219 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
524 1 2 1 0 0 0 0
525 2 3 2 0 0 0 0
526 2 4 1 0 0 0 0
527 4 5 1 0 0 0 0
528 5 6 2 0 0 0 0
529 6 7 1 0 0 0 0
530 7 8 1 0 0 0 0
531 8 9 1 0 0 0 0
532 9 10 1 0 0 0 0
533 10 11 2 0 0 0 0
534 12 10 1 1 0 0 0
535 12 13 1 0 0 0 0
536 13 14 1 0 0 0 0
537 14 15 1 0 0 0 0
538 12 15 1 0 0 0 0
539 15 16 1 0 0 0 0
540 16 17 2 0 0 0 0
541 16 18 1 0 0 0 0
542 18 19 1 1 0 0 0
543 19 20 1 0 0 0 0
544 20 21 1 0 0 0 0
545 21 22 1 0 0 0 0
546 21 23 2 0 0 0 0
547 18 24 1 0 0 0 0
548 24 25 1 0 0 0 0
549 25 26 1 0 0 0 0
550 26 27 1 0 0 0 0
551 27 28 1 0 0 0 0
552 28 29 1 0 0 0 0
553 24 29 1 0 0 0 0
554 7 30 2 0 0 0 0
555 30 31 1 0 0 0 0
556 4 31 2 0 0 0 0
557 M APO 2 12 1 18 1
558 M END
559 > <Name>
560 Melagatran
561
562 > <MolecularFormula>
563 C22H31N5O4
564
565 > <MolecularWeight>
566 429.51
567
568 > <ExactMass>
569 429.2376
570
571 > <HeavyAtoms>
572 31
573
574 > <Rings>
575 3
576
577 > <AromaticRings>
578 1
579
580 > <MolecularVolume>
581 412.86
582
583 > <RotatableBonds>
584 9
585
586 > <HydrogenBondDonors>
587 5
588
589 > <HydrogenBondAcceptors>
590 9
591
592 > <SLogP>
593 1.95
594
595 > <SMR>
596 117.43
597
598 > <TPSA>
599 148.61
600
601 > <Fsp3Carbons>
602 0.55
603
604 > <Sp3Carbons>
605 12
606
607 > <MolecularComplexity>
608 62
609
610 $$$$
611 Elzasonan
612 NPC 12051113412D
613
614 29 32 0 0 0 0 999 V2000
615 3.7519 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
616 3.0374 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
617 2.3229 0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
618 2.3229 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
619 3.0374 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
620 3.7519 1.6493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
621 3.0374 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
622 4.4658 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
623 5.1800 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
624 5.8914 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
625 6.6057 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
626 6.6085 1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
627 5.8929 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
628 5.1787 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
629 5.8928 -0.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
630 5.1786 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
631 5.1799 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
632 5.8954 -2.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
633 6.6096 -1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
634 6.6083 -0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
635 5.8968 -2.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
636 1.6084 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
637 1.6084 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
638 0.8939 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
639 0.1795 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
640 0.1795 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
641 0.8939 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
642 -0.5351 -0.8257 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
643 0.8939 -1.6508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
644 1 2 1 0 0 0 0
645 2 3 1 0 0 0 0
646 3 4 1 0 0 0 0
647 4 5 1 0 0 0 0
648 5 6 1 0 0 0 0
649 1 6 1 0 0 0 0
650 2 7 2 0 0 0 0
651 8 9 1 0 0 0 0
652 9 10 1 0 0 0 0
653 10 11 2 0 0 0 0
654 11 12 1 0 0 0 0
655 12 13 2 0 0 0 0
656 13 14 1 0 0 0 0
657 9 14 2 0 0 0 0
658 15 16 1 0 0 0 0
659 16 17 1 0 0 0 0
660 17 18 1 0 0 0 0
661 18 19 1 0 0 0 0
662 19 20 1 0 0 0 0
663 15 20 1 0 0 0 0
664 18 21 1 0 0 0 0
665 10 15 1 0 0 0 0
666 1 8 2 0 0 0 0
667 22 23 1 0 0 0 0
668 23 24 2 0 0 0 0
669 24 25 1 0 0 0 0
670 25 26 2 0 0 0 0
671 26 27 1 0 0 0 0
672 22 27 2 0 0 0 0
673 25 28 1 0 0 0 0
674 24 29 1 0 0 0 0
675 3 22 1 0 0 0 0
676 M END
677 > <Name>
678 Elzasonan
679
680 > <MolecularFormula>
681 C22H23Cl2N3OS
682
683 > <MolecularWeight>
684 448.41
685
686 > <ExactMass>
687 447.0939
688
689 > <HeavyAtoms>
690 29
691
692 > <Rings>
693 4
694
695 > <AromaticRings>
696 2
697
698 > <MolecularVolume>
699 387.52
700
701 > <RotatableBonds>
702 3
703
704 > <HydrogenBondDonors>
705 0
706
707 > <HydrogenBondAcceptors>
708 4
709
710 > <SLogP>
711 6.57
712
713 > <SMR>
714 128.34
715
716 > <TPSA>
717 26.79
718
719 > <Fsp3Carbons>
720 0.32
721
722 > <Sp3Carbons>
723 7
724
725 > <MolecularComplexity>
726 62
727
728 $$$$
729 Phthalylsulfathiazole
730 NPC 12051113412D
731
732 26 28 0 0 0 0 999 V2000
733 2.3338 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
734 1.5112 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
735 1.0453 -1.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
736 0.2227 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737 -0.1340 -2.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
738 -0.2431 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
739 0.4714 -0.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
740 0.4714 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
741 -0.2431 0.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
742 -0.2431 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
743 0.4714 1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
744 0.4714 2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
745 1.1859 2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
746 1.1859 3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
747 0.4714 4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
748 0.4714 5.0223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
749 -0.2431 3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
750 -0.2431 2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
751 -0.9576 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
752 -0.9576 -0.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
753 -0.7089 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
754 -1.5315 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
755 -1.9973 -2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
756 -1.6406 -3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
757 -0.8180 -3.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
758 -0.3522 -2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
759 1 2 1 0 0 0 0
760 2 3 1 0 0 0 0
761 3 4 1 0 0 0 0
762 4 5 2 0 0 0 0
763 4 6 1 0 0 0 0
764 6 7 1 0 0 0 0
765 7 8 1 0 0 0 0
766 8 9 1 0 0 0 0
767 9 10 1 0 0 0 0
768 10 11 1 0 0 0 0
769 11 12 1 0 0 0 0
770 12 13 1 0 0 0 0
771 13 14 2 0 0 0 0
772 14 15 1 0 0 0 0
773 15 16 1 0 0 0 0
774 15 17 2 0 0 0 0
775 17 18 1 0 0 0 0
776 12 18 2 0 0 0 0
777 9 19 1 0 0 0 0
778 19 20 1 0 0 0 0
779 6 20 1 0 0 0 0
780 6 21 1 0 0 0 0
781 21 22 1 0 0 0 0
782 22 23 2 0 0 0 0
783 23 24 1 0 0 0 0
784 24 25 2 0 0 0 0
785 25 26 1 0 0 0 0
786 21 26 2 0 0 0 0
787 M END
788 > <Name>
789 Phthalylsulfathiazole
790
791 > <MolecularFormula>
792 C22H28N2O2
793
794 > <MolecularWeight>
795 352.47
796
797 > <ExactMass>
798 352.2151
799
800 > <HeavyAtoms>
801 26
802
803 > <Rings>
804 3
805
806 > <AromaticRings>
807 2
808
809 > <MolecularVolume>
810 351.38
811
812 > <RotatableBonds>
813 7
814
815 > <HydrogenBondDonors>
816 1
817
818 > <HydrogenBondAcceptors>
819 4
820
821 > <SLogP>
822 4.55
823
824 > <SMR>
825 106.95
826
827 > <TPSA>
828 55.56
829
830 > <Fsp3Carbons>
831 0.41
832
833 > <Sp3Carbons>
834 9
835
836 > <MolecularComplexity>
837 56
838
839 $$$$
840 Tezosentan
841 NPC 12051113412D
842
843 43 47 0 0 0 0 999 V2000
844 -1.7788 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
845 -2.4933 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
846 -2.4933 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
847 -1.7788 -3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
848 -1.0643 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
849 -1.0643 -2.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
850 -0.3499 -2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
851 -0.3499 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
852 0.3646 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
853 1.0791 -1.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
854 1.7936 -0.8031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
855 1.3811 -0.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
856 2.2061 -1.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
857 2.5080 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
858 3.2225 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
859 3.9370 -0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
860 3.9370 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
861 3.2225 0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
862 2.5080 0.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
863 4.6514 0.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
864 4.6514 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
865 5.3659 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
866 0.3646 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
867 -0.3499 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
868 -1.0643 0.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
869 -1.0643 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
870 -1.7788 -1.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
871 -2.4933 -0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
872 -3.2077 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
873 -3.9222 -0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
874 -0.3499 1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
875 0.3646 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
876 0.3646 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
877 -0.3499 2.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
878 -1.0643 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
879 -1.0643 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
880 -1.7788 2.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
881 -1.8650 3.7299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
882 -2.6720 3.9014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
883 -3.0845 3.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
884 -2.5325 2.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
885 -0.3499 -3.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
886 0.3646 -3.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
887 1 2 1 0 0 0 0
888 2 3 2 0 0 0 0
889 3 4 1 0 0 0 0
890 4 5 2 0 0 0 0
891 5 6 1 0 0 0 0
892 1 6 2 0 0 0 0
893 6 7 1 0 0 0 0
894 7 8 1 0 0 0 0
895 8 9 1 0 0 0 0
896 9 10 1 0 0 0 0
897 10 11 1 0 0 0 0
898 11 12 2 0 0 0 0
899 11 13 2 0 0 0 0
900 11 14 1 0 0 0 0
901 14 15 1 0 0 0 0
902 15 16 2 0 0 0 0
903 16 17 1 0 0 0 0
904 17 18 2 0 0 0 0
905 18 19 1 0 0 0 0
906 14 19 2 0 0 0 0
907 17 20 1 0 0 0 0
908 20 21 1 0 0 0 0
909 20 22 1 0 0 0 0
910 9 23 2 0 0 0 0
911 23 24 1 0 0 0 0
912 24 25 2 0 0 0 0
913 25 26 1 0 0 0 0
914 8 26 2 0 0 0 0
915 26 27 1 0 0 0 0
916 27 28 1 0 0 0 0
917 28 29 1 0 0 0 0
918 29 30 1 0 0 0 0
919 24 31 1 0 0 0 0
920 31 32 1 0 0 0 0
921 32 33 2 0 0 0 0
922 33 34 1 0 0 0 0
923 34 35 2 0 0 0 0
924 35 36 1 0 0 0 0
925 31 36 2 0 0 0 0
926 35 37 1 0 0 0 0
927 37 38 1 0 0 0 0
928 38 39 2 0 0 0 0
929 39 40 1 0 0 0 0
930 40 41 1 0 0 0 0
931 37 41 2 0 0 0 0
932 5 42 1 0 0 0 0
933 42 43 1 0 0 0 0
934 M END
935 > <Name>
936 Tezosentan
937
938 > <MolecularFormula>
939 C27H27N9O6S
940
941 > <MolecularWeight>
942 605.62
943
944 > <ExactMass>
945 605.1805
946
947 > <HeavyAtoms>
948 43
949
950 > <Rings>
951 5
952
953 > <AromaticRings>
954 5
955
956 > <MolecularVolume>
957 492.65
958
959 > <RotatableBonds>
960 11
961
962 > <HydrogenBondDonors>
963 3
964
965 > <HydrogenBondAcceptors>
966 15
967
968 > <SLogP>
969 4.70
970
971 > <SMR>
972 154.17
973
974 > <TPSA>
975 200.11
976
977 > <Fsp3Carbons>
978 0.22
979
980 > <Sp3Carbons>
981 6
982
983 > <MolecularComplexity>
984 95
985
986 $$$$
987 Diosmin
988 NPC 12051113412D
989
990 43 47 0 0 1 0 999 V2000
991 16.3552 -11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
992 16.3552 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
993 17.0663 -11.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
994 15.6441 -11.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
995 17.1081 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
996 15.6441 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
997 17.8192 -11.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
998 17.0663 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
999 14.9330 -11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1000 15.6441 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1001 17.8192 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1002 14.9330 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1003 14.2219 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1004 13.3853 -10.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1005 12.6742 -10.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1006 13.3853 -11.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1007 11.9631 -10.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1008 12.6742 -11.8795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1009 14.0964 -11.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1010 11.9631 -11.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1011 11.2520 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012 12.6742 -12.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1013 11.2520 -11.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1014 18.5303 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 18.5303 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1016 19.2414 -10.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1017 19.2414 -8.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 19.9525 -10.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1019 19.9525 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 19.2414 -8.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1021 20.7054 -8.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1022 21.4165 -9.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1023 10.5342 -10.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1024 8.9682 -8.8963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1025 8.2392 -9.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1026 8.2236 -10.1316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1027 8.9369 -10.5460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1028 9.6659 -10.1356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1029 9.6816 -9.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1030 8.9633 -8.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 7.5054 -8.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1032 7.4946 -10.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1033 8.9213 -11.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1034 17 20 1 0 0 0 0
1035 17 21 1 1 0 0 0
1036 18 22 1 1 0 0 0
1037 20 23 1 6 0 0 0
1038 7 11 2 0 0 0 0
1039 9 12 1 0 0 0 0
1040 18 20 1 0 0 0 0
1041 11 24 1 0 0 0 0
1042 1 2 2 0 0 0 0
1043 1 3 1 0 0 0 0
1044 1 4 1 0 0 0 0
1045 2 5 1 0 0 0 0
1046 2 6 1 0 0 0 0
1047 3 7 1 0 0 0 0
1048 3 8 2 0 0 0 0
1049 4 9 2 0 0 0 0
1050 24 25 1 0 0 0 0
1051 24 26 2 0 0 0 0
1052 25 27 2 0 0 0 0
1053 26 28 1 0 0 0 0
1054 27 29 1 0 0 0 0
1055 27 30 1 0 0 0 0
1056 29 31 1 0 0 0 0
1057 31 32 1 0 0 0 0
1058 28 29 2 0 0 0 0
1059 4 10 1 0 0 0 0
1060 5 11 1 0 0 0 0
1061 6 12 2 0 0 0 0
1062 12 13 1 0 0 0 0
1063 14 13 1 1 0 0 0
1064 14 15 1 0 0 0 0
1065 34 35 1 0 0 0 0
1066 35 36 1 0 0 0 0
1067 36 37 1 0 0 0 0
1068 37 38 1 0 0 0 0
1069 38 39 1 0 0 0 0
1070 39 34 1 0 0 0 0
1071 38 33 1 1 0 0 0
1072 14 16 1 0 0 0 0
1073 34 40 1 6 0 0 0
1074 15 17 1 0 0 0 0
1075 35 41 1 1 0 0 0
1076 16 18 1 0 0 0 0
1077 36 42 1 6 0 0 0
1078 16 19 1 6 0 0 0
1079 37 43 1 6 0 0 0
1080 21 33 1 0 0 0 0
1081 M END
1082 > <Name>
1083 Diosmin
1084
1085 > <MolecularFormula>
1086 C28H32O15
1087
1088 > <MolecularWeight>
1089 608.54
1090
1091 > <ExactMass>
1092 608.1741
1093
1094 > <HeavyAtoms>
1095 43
1096
1097 > <Rings>
1098 5
1099
1100 > <AromaticRings>
1101 3
1102
1103 > <MolecularVolume>
1104 509.19
1105
1106 > <RotatableBonds>
1107 7
1108
1109 > <HydrogenBondDonors>
1110 8
1111
1112 > <HydrogenBondAcceptors>
1113 15
1114
1115 > <SLogP>
1116 2.96
1117
1118 > <SMR>
1119 149.14
1120
1121 > <TPSA>
1122 242.34
1123
1124 > <Fsp3Carbons>
1125 0.46
1126
1127 > <Sp3Carbons>
1128 13
1129
1130 > <MolecularComplexity>
1131 49
1132
1133 $$$$
1134 Perindopril
1135 NPC 12051113412D
1136
1137 28 29 0 0 0 0 999 V2000
1138 2.8829 -6.3071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1139 2.0767 -6.5720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1140 3.3563 -6.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1141 2.9227 -5.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 2.0767 -7.4112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1143 1.3781 -6.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 2.8651 -7.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 4.1554 -6.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 2.2130 -4.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1147 3.6357 -5.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1148 1.3781 -7.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 0.6576 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1150 4.5459 -6.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1151 4.5459 -7.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1152 2.4782 -4.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1153 1.3993 -5.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 0.6576 -7.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1155 3.1911 -3.7736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1156 3.9404 -4.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1157 3.1911 -2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1158 4.6500 -3.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1159 3.9226 -4.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1160 2.5322 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1161 5.3953 -4.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1162 1.6076 -2.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1163 6.1370 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1164 2.0693 -5.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1165 2.0693 -8.2278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1166 3 7 1 0 0 0 0
1167 3 8 1 6 0 0 0
1168 4 9 1 0 0 0 0
1169 4 10 2 0 0 0 0
1170 5 11 1 0 0 0 0
1171 6 12 1 0 0 0 0
1172 8 13 1 0 0 0 0
1173 8 14 2 0 0 0 0
1174 9 15 1 0 0 0 0
1175 9 16 1 1 0 0 0
1176 11 17 1 0 0 0 0
1177 15 18 1 0 0 0 0
1178 18 19 1 1 0 0 0
1179 18 20 1 0 0 0 0
1180 19 21 1 0 0 0 0
1181 19 22 2 0 0 0 0
1182 20 23 1 0 0 0 0
1183 21 24 1 0 0 0 0
1184 23 25 1 0 0 0 0
1185 24 26 1 0 0 0 0
1186 5 7 1 0 0 0 0
1187 12 17 1 0 0 0 0
1188 2 27 1 1 0 0 0
1189 5 28 1 1 0 0 0
1190 1 2 1 0 0 0 0
1191 1 3 1 0 0 0 0
1192 1 4 1 0 0 0 0
1193 2 5 1 0 0 0 0
1194 2 6 1 0 0 0 0
1195 M END
1196 > <Name>
1197 Perindopril
1198
1199 > <MolecularFormula>
1200 C19H32N2O5
1201
1202 > <MolecularWeight>
1203 368.47
1204
1205 > <ExactMass>
1206 368.2311
1207
1208 > <HeavyAtoms>
1209 26
1210
1211 > <Rings>
1212 2
1213
1214 > <AromaticRings>
1215 0
1216
1217 > <MolecularVolume>
1218 370.57
1219
1220 > <RotatableBonds>
1221 9
1222
1223 > <HydrogenBondDonors>
1224 2
1225
1226 > <HydrogenBondAcceptors>
1227 7
1228
1229 > <SLogP>
1230 3.37
1231
1232 > <SMR>
1233 99.10
1234
1235 > <TPSA>
1236 95.94
1237
1238 > <Fsp3Carbons>
1239 0.84
1240
1241 > <Sp3Carbons>
1242 16
1243
1244 > <MolecularComplexity>
1245 55
1246
1247 $$$$
1248 Sebriplatin
1249 NPC 12051113412D
1250
1251 19 21 0 0 0 0 999 V2000
1252 2.0934 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1253 2.7165 0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1254 2.7165 -0.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1255 1.5244 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1256 1.5244 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1257 3.2598 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1258 0.6900 -0.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1259 1.9440 -1.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1260 0.6257 0.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1261 1.8951 1.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1262 -0.2112 -0.0361 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0
1263 -3.2444 0.3657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1264 -3.2444 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1265 -2.5260 0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1266 -3.7156 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1267 -2.5260 -0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1268 -1.7432 0.4300 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
1269 -1.7793 -0.6154 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
1270 -3.6461 0.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1271 1 2 1 0 0 0 0
1272 1 3 1 0 0 0 0
1273 1 4 1 0 0 0 0
1274 1 5 1 0 0 0 0
1275 2 6 1 0 0 0 0
1276 4 7 1 0 0 0 0
1277 4 8 2 0 0 0 0
1278 5 9 1 0 0 0 0
1279 5 10 2 0 0 0 0
1280 7 11 1 0 0 0 0
1281 3 6 1 0 0 0 0
1282 9 11 1 0 0 0 0
1283 12 13 1 0 0 0 0
1284 12 14 1 0 0 0 0
1285 12 15 1 1 0 0 0
1286 13 16 1 0 0 0 0
1287 14 17 1 0 0 0 0
1288 16 18 1 0 0 0 0
1289 12 19 1 6 0 0 0
1290 17 11 1 0 0 0 0
1291 18 11 1 0 0 0 0
1292 M END
1293 > <Name>
1294 Sebriplatin
1295
1296 > <MolecularFormula>
1297 C11H18N2O4Pt
1298
1299 > <MolecularWeight>
1300 437.35
1301
1302 > <ExactMass>
1303 437.0914
1304
1305 > <HeavyAtoms>
1306 18
1307
1308 > <Rings>
1309 3
1310
1311 > <AromaticRings>
1312 0
1313
1314 > <MolecularVolume>
1315 232.83
1316
1317 > <RotatableBonds>
1318 0
1319
1320 > <HydrogenBondDonors>
1321 2
1322
1323 > <HydrogenBondAcceptors>
1324 6
1325
1326 > <SLogP>
1327 0.86
1328
1329 > <SMR>
1330 64.99
1331
1332 > <TPSA>
1333 80.80
1334
1335 > <Fsp3Carbons>
1336 0.82
1337
1338 > <Sp3Carbons>
1339 9
1340
1341 > <MolecularComplexity>
1342 63
1343
1344 $$$$
1345 Pivampicillin
1346 NPC 12051113412D
1347
1348 34 36 0 0 0 0 999 V2000
1349 -0.4676 0.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1350 -0.4676 -0.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1351 -1.2522 0.4085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1352 0.3574 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1353 0.3574 -0.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1354 -1.2522 -0.9264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1355 -1.7371 -0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1356 -1.5071 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1357 0.9408 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1358 1.0871 -1.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1359 -2.5253 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1360 -2.5253 -0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1361 -0.9551 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1362 -2.3141 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1363 1.1186 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1364 -1.2100 2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1365 1.8484 -2.2657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1366 0.4205 -2.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1367 -0.6580 3.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1368 1.8799 -3.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1369 2.5465 -1.8262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1370 -0.9129 3.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1371 1.1817 -3.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1372 2.6096 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1373 -0.3609 4.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1374 -1.7199 4.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1375 1.2132 -4.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1376 2.6411 -4.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1377 -0.9740 5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1378 0.2522 4.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1379 0.1911 5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1380 1.9429 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1381 -0.4914 -1.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1382 0.7423 -1.4012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1383 1 2 1 0 0 0 0
1384 1 3 1 0 0 0 0
1385 1 4 1 0 0 0 0
1386 2 5 1 0 0 0 0
1387 2 6 1 0 0 0 0
1388 3 7 1 0 0 0 0
1389 3 8 1 6 0 0 0
1390 4 9 2 0 0 0 0
1391 5 10 1 1 0 0 0
1392 7 11 1 0 0 0 0
1393 7 12 1 0 0 0 0
1394 8 13 1 0 0 0 0
1395 8 14 2 0 0 0 0
1396 10 15 1 0 0 0 0
1397 13 16 1 0 0 0 0
1398 15 17 1 0 0 0 0
1399 15 18 2 0 0 0 0
1400 16 19 1 0 0 0 0
1401 17 20 1 0 0 0 0
1402 17 21 1 6 0 0 0
1403 19 22 1 0 0 0 0
1404 20 23 2 0 0 0 0
1405 20 24 1 0 0 0 0
1406 22 25 1 0 0 0 0
1407 22 26 2 0 0 0 0
1408 23 27 1 0 0 0 0
1409 24 28 2 0 0 0 0
1410 25 29 1 0 0 0 0
1411 25 30 1 0 0 0 0
1412 25 31 1 0 0 0 0
1413 27 32 2 0 0 0 0
1414 4 5 1 0 0 0 0
1415 6 7 1 0 0 0 0
1416 28 32 1 0 0 0 0
1417 2 33 1 6 0 0 0
1418 5 34 1 6 0 0 0
1419 M END
1420 > <Name>
1421 Pivampicillin
1422
1423 > <MolecularFormula>
1424 C22H29N3O6S
1425
1426 > <MolecularWeight>
1427 463.55
1428
1429 > <ExactMass>
1430 463.1777
1431
1432 > <HeavyAtoms>
1433 32
1434
1435 > <Rings>
1436 3
1437
1438 > <AromaticRings>
1439 1
1440
1441 > <MolecularVolume>
1442 426.95
1443
1444 > <RotatableBonds>
1445 9
1446
1447 > <HydrogenBondDonors>
1448 2
1449
1450 > <HydrogenBondAcceptors>
1451 9
1452
1453 > <SLogP>
1454 2.47
1455
1456 > <SMR>
1457 119.95
1458
1459 > <TPSA>
1460 128.03
1461
1462 > <Fsp3Carbons>
1463 0.55
1464
1465 > <Sp3Carbons>
1466 12
1467
1468 > <MolecularComplexity>
1469 63
1470
1471 $$$$
1472 Tigemonam
1473 NPC 12051113412D
1474
1475 28 29 0 0 0 0 999 V2000
1476 3.8712 -2.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1477 4.6971 -1.8063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1478 3.8712 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1479 4.6971 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1480 5.4188 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 2.4736 -2.5988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1482 6.1320 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1483 4.7471 -4.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1484 5.4104 -1.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1485 6.1237 -1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1486 3.1619 -3.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1487 4.0839 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1488 5.1601 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1489 4.3341 -5.3854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1490 6.8453 -4.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1491 3.2829 -1.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1492 2.9326 -1.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1493 2.0190 -3.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1494 8.9853 -4.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1495 6.8411 -1.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1496 8.2720 -4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1497 7.5587 -4.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1498 1.7854 -2.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1499 8.9853 -3.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1500 3.2996 -4.3424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1501 5.4313 -2.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1502 5.1226 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1503 9.6986 -4.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1504 2 4 1 0 0 0 0
1505 3 1 1 0 0 0 0
1506 4 1 1 0 0 0 0
1507 5 7 1 0 0 0 0
1508 6 11 1 0 0 0 0
1509 7 10 1 0 0 0 0
1510 8 5 1 0 0 0 0
1511 2 9 1 1 0 0 0
1512 10 9 1 0 0 0 0
1513 11 1 1 0 0 0 0
1514 12 8 2 0 0 0 0
1515 13 5 2 0 0 0 0
1516 14 13 1 0 0 0 0
1517 15 7 2 0 0 0 0
1518 16 3 2 0 0 0 0
1519 17 6 2 0 0 0 0
1520 18 6 2 0 0 0 0
1521 19 21 1 0 0 0 0
1522 20 10 2 0 0 0 0
1523 21 22 1 0 0 0 0
1524 22 15 1 0 0 0 0
1525 23 6 1 0 0 0 0
1526 24 19 2 0 0 0 0
1527 25 12 1 0 0 0 0
1528 26 4 1 0 0 0 0
1529 27 4 1 0 0 0 0
1530 28 19 1 0 0 0 0
1531 2 3 1 0 0 0 0
1532 14 12 1 0 0 0 0
1533 M END
1534 > <Name>
1535 Tigemonam
1536
1537 > <MolecularFormula>
1538 C12H15N5O9S2
1539
1540 > <MolecularWeight>
1541 437.41
1542
1543 > <ExactMass>
1544 437.0311
1545
1546 > <HeavyAtoms>
1547 28
1548
1549 > <Rings>
1550 2
1551
1552 > <AromaticRings>
1553 1
1554
1555 > <MolecularVolume>
1556 335.83
1557
1558 > <RotatableBonds>
1559 8
1560
1561 > <HydrogenBondDonors>
1562 4
1563
1564 > <HydrogenBondAcceptors>
1565 14
1566
1567 > <SLogP>
1568 0.48
1569
1570 > <SMR>
1571 93.56
1572
1573 > <TPSA>
1574 210.81
1575
1576 > <Fsp3Carbons>
1577 0.42
1578
1579 > <Sp3Carbons>
1580 5
1581
1582 > <MolecularComplexity>
1583 87
1584
1585 $$$$
1586 Tigecycline
1587 NPC 12051113412D
1588
1589 44 47 0 0 0 0 999 V2000
1590 6.1585 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1591 6.8730 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1592 6.8730 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1593 6.1585 -0.5076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1594 5.4440 -0.0951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1595 4.7295 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1596 4.0150 -0.0951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1597 3.3005 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1598 2.5861 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1599 1.8716 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 1.1571 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1601 1.1571 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 1.8716 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1603 2.5861 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1604 3.3005 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1605 4.0151 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1606 4.7295 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1607 5.4440 0.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1608 7.5875 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1609 7.5875 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1610 8.3019 0.7299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1611 3.3005 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1612 6.1585 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1613 5.4440 1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1614 4.7295 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1615 1.8716 1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1616 7.5875 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1617 0.4426 1.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1618 -0.2719 0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1619 -0.9864 1.1424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1620 -0.2719 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1621 -0.9864 -0.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1622 -1.7009 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1623 -2.4153 0.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1624 -1.2883 0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1625 -2.1134 -0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1626 1.8716 -1.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1627 1.1571 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1628 2.5861 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1629 6.1585 -1.3326 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
1630 6.8730 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1631 5.4440 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1632 5.4440 -0.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1633 4.0150 -0.9201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1634 1 2 1 0 0 0 0
1635 2 3 2 0 0 0 0
1636 3 4 1 0 0 0 0
1637 4 5 1 0 0 0 0
1638 5 6 1 0 0 0 0
1639 6 7 1 0 0 0 0
1640 7 8 1 0 0 0 0
1641 8 9 1 0 0 0 0
1642 9 10 1 0 0 0 0
1643 10 11 2 0 0 0 0
1644 11 12 1 0 0 0 0
1645 12 13 2 0 0 0 0
1646 13 14 1 0 0 0 0
1647 9 14 2 0 0 0 0
1648 14 15 1 0 0 0 0
1649 15 16 1 0 0 0 0
1650 7 16 1 0 0 0 0
1651 16 17 2 0 0 0 0
1652 17 18 1 0 0 0 0
1653 5 18 1 0 0 0 0
1654 1 18 1 0 0 0 0
1655 19 20 2 0 0 0 0
1656 19 21 1 0 0 0 0
1657 2 19 1 0 0 0 0
1658 15 22 2 0 0 0 0
1659 1 23 2 0 0 0 0
1660 18 24 1 1 0 0 0
1661 17 25 1 0 0 0 0
1662 13 26 1 0 0 0 0
1663 3 27 1 0 0 0 0
1664 29 30 2 0 0 0 0
1665 29 31 1 0 0 0 0
1666 33 34 1 0 0 0 0
1667 33 35 1 0 0 0 0
1668 33 36 1 0 0 0 0
1669 32 33 1 0 0 0 0
1670 31 32 1 0 0 0 0
1671 28 29 1 0 0 0 0
1672 12 28 1 0 0 0 0
1673 37 38 1 0 0 0 0
1674 37 39 1 0 0 0 0
1675 10 37 1 0 0 0 0
1676 40 41 1 0 0 0 0
1677 40 42 1 0 0 0 0
1678 4 40 1 1 0 0 0
1679 5 43 1 1 0 0 0
1680 7 44 1 1 0 0 0
1681 M END
1682 > <Name>
1683 Tigecycline
1684
1685 > <MolecularFormula>
1686 C29H39N5O8
1687
1688 > <MolecularWeight>
1689 585.65
1690
1691 > <ExactMass>
1692 585.2799
1693
1694 > <HeavyAtoms>
1695 42
1696
1697 > <Rings>
1698 4
1699
1700 > <AromaticRings>
1701 1
1702
1703 > <MolecularVolume>
1704 551.48
1705
1706 > <RotatableBonds>
1707 7
1708
1709 > <HydrogenBondDonors>
1710 7
1711
1712 > <HydrogenBondAcceptors>
1713 13
1714
1715 > <SLogP>
1716 1.66
1717
1718 > <SMR>
1719 156.41
1720
1721 > <TPSA>
1722 205.76
1723
1724 > <Fsp3Carbons>
1725 0.52
1726
1727 > <Sp3Carbons>
1728 15
1729
1730 > <MolecularComplexity>
1731 71
1732
1733 $$$$
1734 Ruboxistaurin
1735 NPC 12051113412D
1736
1737 35 40 0 0 0 0 999 V2000
1738 -0.7895 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1739 -0.5337 1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1740 -1.2020 1.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1741 -0.3016 3.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1742 0.5298 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1743 -0.5593 4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1744 0.1131 4.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1745 0.7854 4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1746 1.0177 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1747 1.4288 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1748 0.7566 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1749 1.4288 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1750 -1.2021 0.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1751 0.7141 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1752 -0.4832 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1753 0.7099 -0.6232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1754 -0.4789 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1755 1.2978 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1756 2.1270 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1757 2.5400 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1758 2.5432 -1.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1759 -1.6187 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1760 -1.8705 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1761 -2.6796 1.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1762 -3.2342 2.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1763 -2.9755 3.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1764 -2.1671 3.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1765 2.1012 1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1766 1.8462 2.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1767 2.3968 3.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1768 3.2026 3.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1769 3.4578 2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1770 2.9047 1.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1771 1.5729 4.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1772 -1.3472 4.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1773 22 1 1 0 0 0 0
1774 1 2 2 0 0 0 0
1775 1 4 1 0 0 0 0
1776 2 3 1 0 0 0 0
1777 3 23 1 0 0 0 0
1778 3 13 1 0 0 0 0
1779 5 4 2 0 0 0 0
1780 4 6 1 0 0 0 0
1781 8 5 1 0 0 0 0
1782 5 9 1 0 0 0 0
1783 6 7 1 0 0 0 0
1784 6 35 2 0 0 0 0
1785 7 8 1 0 0 0 0
1786 8 34 2 0 0 0 0
1787 9 29 1 0 0 0 0
1788 11 9 2 0 0 0 0
1789 28 10 1 0 0 0 0
1790 10 11 1 0 0 0 0
1791 10 12 1 0 0 0 0
1792 12 14 1 0 0 0 0
1793 13 15 1 0 0 0 0
1794 14 16 1 0 0 0 0
1795 15 17 1 0 0 0 0
1796 16 17 1 0 0 0 0
1797 16 18 1 1 0 0 0
1798 18 19 1 0 0 0 0
1799 19 20 1 0 0 0 0
1800 19 21 1 0 0 0 0
1801 22 23 2 0 0 0 0
1802 27 22 1 0 0 0 0
1803 23 24 1 0 0 0 0
1804 24 25 2 0 0 0 0
1805 25 26 1 0 0 0 0
1806 26 27 2 0 0 0 0
1807 28 29 2 0 0 0 0
1808 33 28 1 0 0 0 0
1809 29 30 1 0 0 0 0
1810 30 31 2 0 0 0 0
1811 31 32 1 0 0 0 0
1812 32 33 2 0 0 0 0
1813 M END
1814 > <Name>
1815 Ruboxistaurin
1816
1817 > <MolecularFormula>
1818 C28H28N4O3
1819
1820 > <MolecularWeight>
1821 468.55
1822
1823 > <ExactMass>
1824 468.2161
1825
1826 > <HeavyAtoms>
1827 35
1828
1829 > <Rings>
1830 6
1831
1832 > <AromaticRings>
1833 4
1834
1835 > <MolecularVolume>
1836 416.53
1837
1838 > <RotatableBonds>
1839 2
1840
1841 > <HydrogenBondDonors>
1842 1
1843
1844 > <HydrogenBondAcceptors>
1845 7
1846
1847 > <SLogP>
1848 4.37
1849
1850 > <SMR>
1851 138.24
1852
1853 > <TPSA>
1854 70.57
1855
1856 > <Fsp3Carbons>
1857 0.29
1858
1859 > <Sp3Carbons>
1860 8
1861
1862 > <MolecularComplexity>
1863 66
1864
1865 $$$$
1866 Anidoxime
1867 NPC 12051113412D
1868
1869 27 28 0 0 0 0 999 V2000
1870 1.5425 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1871 2.1316 -0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1872 1.7416 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1873 0.7512 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1874 1.9267 -1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1875 2.9285 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1876 1.1527 1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1877 0.1537 0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1878 2.5272 -2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1879 3.5175 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1880 1.3490 1.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1881 -0.6346 -0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1882 3.3154 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1883 0.7569 2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1884 2.1430 2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1885 -1.2295 0.4240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1886 -0.8396 -0.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1887 -0.0313 2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1888 2.7378 1.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1889 -2.0234 0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1890 -2.6155 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1891 -2.2311 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1892 -3.4094 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1893 -3.0252 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1894 -3.6172 -0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1895 -4.4055 -0.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1896 -4.6133 -1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1897 1 2 1 0 0 0 0
1898 1 3 1 0 0 0 0
1899 1 4 2 0 0 0 0
1900 2 5 2 0 0 0 0
1901 2 6 1 0 0 0 0
1902 3 7 1 0 0 0 0
1903 4 8 1 0 0 0 0
1904 5 9 1 0 0 0 0
1905 6 10 2 0 0 0 0
1906 7 11 1 0 0 0 0
1907 8 12 1 0 0 0 0
1908 9 13 2 0 0 0 0
1909 11 14 1 0 0 0 0
1910 11 15 1 0 0 0 0
1911 12 16 1 0 0 0 0
1912 12 17 2 0 0 0 0
1913 14 18 1 0 0 0 0
1914 15 19 1 0 0 0 0
1915 16 20 1 0 0 0 0
1916 20 21 2 0 0 0 0
1917 20 22 1 0 0 0 0
1918 21 23 1 0 0 0 0
1919 22 24 2 0 0 0 0
1920 23 25 2 0 0 0 0
1921 25 26 1 0 0 0 0
1922 26 27 1 0 0 0 0
1923 10 13 1 0 0 0 0
1924 24 25 1 0 0 0 0
1925 M END
1926 > <Name>
1927 Anidoxime
1928
1929 > <MolecularFormula>
1930 C21H27N3O3
1931
1932 > <MolecularWeight>
1933 369.46
1934
1935 > <ExactMass>
1936 369.2052
1937
1938 > <HeavyAtoms>
1939 27
1940
1941 > <Rings>
1942 2
1943
1944 > <AromaticRings>
1945 2
1946
1947 > <MolecularVolume>
1948 363.59
1949
1950 > <RotatableBonds>
1951 11
1952
1953 > <HydrogenBondDonors>
1954 1
1955
1956 > <HydrogenBondAcceptors>
1957 6
1958
1959 > <SLogP>
1960 5.23
1961
1962 > <SMR>
1963 109.95
1964
1965 > <TPSA>
1966 63.16
1967
1968 > <Fsp3Carbons>
1969 0.33
1970
1971 > <Sp3Carbons>
1972 7
1973
1974 > <MolecularComplexity>
1975 68
1976
1977 $$$$
1978 Leurubicin
1979 NPC 12051113412D
1980
1981 48 52 0 0 0 0 999 V2000
1982 -3.0519 -3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1983 -3.0531 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1984 -2.3382 -4.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1985 -2.3400 -2.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1986 -1.6245 -3.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1987 -1.6211 -4.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1988 -0.9057 -4.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1989 -0.9125 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1990 -0.1926 -3.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1991 -0.1901 -4.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1992 0.5240 -4.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1993 0.5150 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1994 1.2297 -3.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1995 1.2333 -4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1996 1.9441 -4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1997 2.6560 -4.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1998 2.6524 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1999 1.9370 -2.8141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2000 -2.3462 -2.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2001 -1.6336 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2002 -0.9168 -2.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2003 0.5084 -2.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2004 -0.9126 -5.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2005 0.5168 -5.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2006 3.3672 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2007 3.3630 -5.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2008 4.0798 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2009 4.7925 -4.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2010 2.6504 -4.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2011 1.9295 -1.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2012 2.6421 -1.5710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2013 3.3591 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2014 4.0696 -1.5688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2015 4.0693 -0.7430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2016 3.3522 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2017 2.6355 -0.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2018 1.9253 -1.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2019 3.3463 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2020 4.7800 -0.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2021 4.7800 -1.9795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2022 5.4926 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2023 5.4884 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2024 6.2052 -1.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2025 6.9178 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2026 7.6304 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2027 7.6262 -2.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2028 8.3430 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2029 6.2010 -2.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2030 5 6 1 0 0 0 0
2031 7 23 2 0 0 0 0
2032 10 11 1 0 0 0 0
2033 11 24 1 0 0 0 0
2034 11 14 2 0 0 0 0
2035 16 25 1 0 0 0 0
2036 25 26 2 0 0 0 0
2037 13 12 2 0 0 0 0
2038 25 27 1 0 0 0 0
2039 12 9 1 0 0 0 0
2040 27 28 1 0 0 0 0
2041 13 14 1 0 0 0 0
2042 16 29 1 1 0 0 0
2043 2 3 1 0 0 0 0
2044 18 30 1 1 0 0 0
2045 3 6 2 0 0 0 0
2046 30 31 1 0 0 0 0
2047 31 32 1 0 0 0 0
2048 1 2 2 0 0 0 0
2049 5 8 1 0 0 0 0
2050 6 7 1 0 0 0 0
2051 7 10 1 0 0 0 0
2052 13 18 1 0 0 0 0
2053 31 36 1 0 0 0 0
2054 32 33 1 0 0 0 0
2055 33 34 1 0 0 0 0
2056 34 35 1 0 0 0 0
2057 35 36 1 0 0 0 0
2058 14 15 1 0 0 0 0
2059 31 37 1 1 0 0 0
2060 15 16 1 0 0 0 0
2061 35 38 1 1 0 0 0
2062 16 17 1 0 0 0 0
2063 34 39 1 1 0 0 0
2064 17 18 1 0 0 0 0
2065 33 40 1 1 0 0 0
2066 9 8 1 0 0 0 0
2067 40 41 1 0 0 0 0
2068 4 19 1 0 0 0 0
2069 41 42 2 0 0 0 0
2070 5 4 2 0 0 0 0
2071 41 43 1 0 0 0 0
2072 19 20 1 0 0 0 0
2073 43 44 1 0 0 0 0
2074 4 1 1 0 0 0 0
2075 44 45 1 0 0 0 0
2076 8 21 2 0 0 0 0
2077 45 46 1 0 0 0 0
2078 9 10 2 0 0 0 0
2079 45 47 1 0 0 0 0
2080 12 22 1 0 0 0 0
2081 43 48 1 6 0 0 0
2082 M END
2083 > <Name>
2084 Leurubicin
2085
2086 > <MolecularFormula>
2087 C33H40N2O12
2088
2089 > <MolecularWeight>
2090 656.68
2091
2092 > <ExactMass>
2093 656.2581
2094
2095 > <HeavyAtoms>
2096 47
2097
2098 > <Rings>
2099 5
2100
2101 > <AromaticRings>
2102 2
2103
2104 > <MolecularVolume>
2105 596.94
2106
2107 > <RotatableBonds>
2108 9
2109
2110 > <HydrogenBondDonors>
2111 7
2112
2113 > <HydrogenBondAcceptors>
2114 14
2115
2116 > <SLogP>
2117 2.54
2118
2119 > <SMR>
2120 166.70
2121
2122 > <TPSA>
2123 237.24
2124
2125 > <Fsp3Carbons>
2126 0.52
2127
2128 > <Sp3Carbons>
2129 17
2130
2131 > <MolecularComplexity>
2132 71
2133
2134 $$$$
2135 Algestone
2136 NPC 12051113412D
2137
2138 31 35 0 0 0 0 999 V2000
2139 1.3249 0.7095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2140 0.5414 0.4531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2141 1.8036 0.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2142 1.8036 1.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2143 1.0999 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2144 0.5414 -0.3647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2145 -0.1738 0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2146 0.6269 1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2147 1.3249 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2148 2.5958 0.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2149 2.5958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2150 0.2963 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2151 1.6697 2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2152 -0.1738 -0.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2153 -0.8834 0.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2154 3.4222 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2155 2.7724 1.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2156 -0.8834 -0.3647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2157 -0.1738 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2158 -1.6042 -0.7779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2159 -0.8834 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2160 -1.6042 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2161 -2.3110 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2162 -1.6042 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2163 -2.3110 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2164 -3.0317 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2165 -3.0317 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2166 -3.7527 -2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2167 -0.1738 0.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2168 -0.8834 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2169 0.5414 -1.1898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2170 1 2 1 0 0 0 0
2171 1 3 1 0 0 0 0
2172 1 4 1 6 0 0 0
2173 1 5 1 0 0 0 0
2174 2 6 1 0 0 0 0
2175 2 7 1 0 0 0 0
2176 2 8 1 1 0 0 0
2177 3 9 1 0 0 0 0
2178 3 10 1 6 0 0 0
2179 4 11 1 0 0 0 0
2180 5 12 1 0 0 0 0
2181 5 13 2 0 0 0 0
2182 6 14 1 0 0 0 0
2183 7 15 1 0 0 0 0
2184 11 16 1 0 0 0 0
2185 11 17 1 0 0 0 0
2186 14 18 1 0 0 0 0
2187 14 19 1 0 0 0 0
2188 18 20 1 0 0 0 0
2189 19 21 1 0 0 0 0
2190 20 22 1 0 0 0 0
2191 20 23 1 0 0 0 0
2192 20 24 1 1 0 0 0
2193 22 25 2 0 0 0 0
2194 23 26 1 0 0 0 0
2195 25 27 1 0 0 0 0
2196 27 28 2 0 0 0 0
2197 6 9 1 0 0 0 0
2198 10 11 1 0 0 0 0
2199 15 18 1 0 0 0 0
2200 21 22 1 0 0 0 0
2201 26 27 1 0 0 0 0
2202 14 29 1 1 0 0 0
2203 18 30 1 6 0 0 0
2204 6 31 1 6 0 0 0
2205 M END
2206 > <Name>
2207 Algestone
2208
2209 > <MolecularFormula>
2210 C24H34O4
2211
2212 > <MolecularWeight>
2213 386.52
2214
2215 > <ExactMass>
2216 386.2457
2217
2218 > <HeavyAtoms>
2219 28
2220
2221 > <Rings>
2222 5
2223
2224 > <AromaticRings>
2225 0
2226
2227 > <MolecularVolume>
2228 389.20
2229
2230 > <RotatableBonds>
2231 1
2232
2233 > <HydrogenBondDonors>
2234 0
2235
2236 > <HydrogenBondAcceptors>
2237 4
2238
2239 > <SLogP>
2240 5.47
2241
2242 > <SMR>
2243 107.08
2244
2245 > <TPSA>
2246 56.74
2247
2248 > <Fsp3Carbons>
2249 0.83
2250
2251 > <Sp3Carbons>
2252 20
2253
2254 > <MolecularComplexity>
2255 43
2256
2257 $$$$
2258 Lutein
2259 NPC 12051113412D
2260
2261 42 43 0 0 0 0 999 V2000
2262 -5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2263 -5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2264 -5.0013 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2265 -4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2266 -3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2267 -3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2268 -4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2269 -2.8579 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2270 -4.6741 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2271 -3.8995 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2272 -5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2273 -5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2274 -6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2275 -6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2276 -7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2277 -7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2278 -7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2279 -7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2280 -8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2281 -8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2282 -9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2283 -9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2284 -8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2285 -10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2286 -10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2287 -10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2288 -10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2289 -10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2290 -11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2291 -12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2292 -12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2293 -13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2294 -14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2295 -14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2296 -13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2297 -12.8605 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2298 -12.4233 -0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2299 -12.0360 -1.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2300 -15.0039 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2301 -13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2302 -8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2303 -7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2304 1 2 1 0 0 0 0
2305 2 3 2 0 0 0 0
2306 3 4 1 0 0 0 0
2307 4 5 1 0 0 0 0
2308 5 6 1 0 0 0 0
2309 6 7 1 0 0 0 0
2310 2 7 1 0 0 0 0
2311 6 8 1 0 0 0 0
2312 4 9 1 0 0 0 0
2313 4 10 1 0 0 0 0
2314 3 11 1 0 0 0 0
2315 11 12 2 0 0 0 0
2316 12 13 1 0 0 0 0
2317 13 14 2 0 0 0 0
2318 14 15 1 0 0 0 0
2319 15 16 2 0 0 0 0
2320 16 17 1 0 0 0 0
2321 17 18 2 0 0 0 0
2322 18 19 1 0 0 0 0
2323 19 20 2 0 0 0 0
2324 20 21 1 0 0 0 0
2325 21 22 2 0 0 0 0
2326 22 23 1 0 0 0 0
2327 22 24 1 0 0 0 0
2328 24 25 2 0 0 0 0
2329 25 26 1 0 0 0 0
2330 26 27 2 0 0 0 0
2331 27 28 1 0 0 0 0
2332 27 29 1 0 0 0 0
2333 29 30 2 0 0 0 0
2334 30 31 1 0 0 0 0
2335 31 32 1 0 0 0 0
2336 32 33 2 0 0 0 0
2337 33 34 1 0 0 0 0
2338 34 35 1 0 0 0 0
2339 35 36 1 0 0 0 0
2340 31 36 1 0 0 0 0
2341 36 37 1 0 0 0 0
2342 36 38 1 0 0 0 0
2343 34 39 1 0 0 0 0
2344 32 40 1 0 0 0 0
2345 17 41 1 0 0 0 0
2346 13 42 1 0 0 0 0
2347 M END
2348 > <Name>
2349 Lutein
2350
2351 > <MolecularFormula>
2352 C40H56O2
2353
2354 > <MolecularWeight>
2355 568.87
2356
2357 > <ExactMass>
2358 568.4280
2359
2360 > <HeavyAtoms>
2361 42
2362
2363 > <Rings>
2364 2
2365
2366 > <AromaticRings>
2367 0
2368
2369 > <MolecularVolume>
2370 664.38
2371
2372 > <RotatableBonds>
2373 10
2374
2375 > <HydrogenBondDonors>
2376 2
2377
2378 > <HydrogenBondAcceptors>
2379 2
2380
2381 > <SLogP>
2382 10.98
2383
2384 > <SMR>
2385 185.13
2386
2387 > <TPSA>
2388 40.46
2389
2390 > <Fsp3Carbons>
2391 0.45
2392
2393 > <Sp3Carbons>
2394 18
2395
2396 > <MolecularComplexity>
2397 32
2398
2399 $$$$
2400 Cinfenine
2401 NPC 12051113412D
2402
2403 27 29 0 0 0 0 999 V2000
2404 3.7854 -2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2405 4.1979 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2406 5.0229 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2407 5.4354 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2408 6.2604 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2409 6.6729 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2410 7.4979 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2411 7.9104 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2412 7.4979 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2413 6.6729 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2414 4.1979 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2415 2.9604 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2416 2.5479 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2417 1.7229 -1.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2418 1.3104 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2419 0.4854 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2420 0.0729 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2421 -0.7521 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2422 -1.1646 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2423 -0.7521 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2424 0.0729 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2425 1.7229 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2426 1.3104 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2427 1.7229 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2428 2.5479 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2429 2.9604 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2430 2.5479 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2431 2 3 1 0 0 0 0
2432 3 4 2 0 0 0 0
2433 4 5 1 0 0 0 0
2434 5 6 1 0 0 0 0
2435 6 7 2 0 0 0 0
2436 7 8 1 0 0 0 0
2437 8 9 2 0 0 0 0
2438 9 10 1 0 0 0 0
2439 5 10 2 0 0 0 0
2440 1 2 1 0 0 0 0
2441 1 11 1 0 0 0 0
2442 12 13 1 0 0 0 0
2443 14 15 1 0 0 0 0
2444 16 17 1 0 0 0 0
2445 17 18 2 0 0 0 0
2446 18 19 1 0 0 0 0
2447 19 20 2 0 0 0 0
2448 20 21 1 0 0 0 0
2449 16 21 2 0 0 0 0
2450 15 16 1 0 0 0 0
2451 22 23 1 0 0 0 0
2452 23 24 2 0 0 0 0
2453 24 25 1 0 0 0 0
2454 25 26 2 0 0 0 0
2455 26 27 1 0 0 0 0
2456 22 27 2 0 0 0 0
2457 15 22 1 0 0 0 0
2458 13 14 1 0 0 0 0
2459 1 12 1 0 0 0 0
2460 M END
2461 > <Name>
2462 Cinfenine
2463
2464 > <MolecularFormula>
2465 C25H27NO
2466
2467 > <MolecularWeight>
2468 357.49
2469
2470 > <ExactMass>
2471 357.2093
2472
2473 > <HeavyAtoms>
2474 27
2475
2476 > <Rings>
2477 3
2478
2479 > <AromaticRings>
2480 3
2481
2482 > <MolecularVolume>
2483 364.67
2484
2485 > <RotatableBonds>
2486 9
2487
2488 > <HydrogenBondDonors>
2489 0
2490
2491 > <HydrogenBondAcceptors>
2492 2
2493
2494 > <SLogP>
2495 6.29
2496
2497 > <SMR>
2498 115.12
2499
2500 > <TPSA>
2501 12.47
2502
2503 > <Fsp3Carbons>
2504 0.20
2505
2506 > <Sp3Carbons>
2507 5
2508
2509 > <MolecularComplexity>
2510 43
2511
2512 $$$$
2513 Pinoxepin
2514 NPC 12051113412D
2515
2516 28 31 0 0 0 0 999 V2000
2517 4.2304 -3.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2518 4.8722 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2519 3.4286 -3.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2520 4.4139 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2521 4.8722 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2522 5.5857 -3.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2523 3.0700 -4.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2524 2.9641 -3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2525 5.2017 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2526 4.2296 -5.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2527 5.5857 -5.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2528 6.3027 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2529 3.4291 -5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2530 2.2468 -4.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2531 2.1389 -3.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2532 5.3806 -1.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2533 6.3027 -4.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2534 7.0245 -3.6142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2535 1.7844 -3.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2536 6.1649 -1.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2537 6.3484 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2538 6.7768 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2539 7.1388 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2540 7.5608 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2541 7.7457 -0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2542 8.5403 -0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2543 8.7213 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2544 9.5096 0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2545 1 2 1 0 0 0 0
2546 1 3 1 0 0 0 0
2547 1 4 2 0 0 0 0
2548 2 5 1 0 0 0 0
2549 2 6 2 0 0 0 0
2550 3 7 1 0 0 0 0
2551 3 8 2 0 0 0 0
2552 4 9 1 0 0 0 0
2553 5 10 1 0 0 0 0
2554 5 11 2 0 0 0 0
2555 6 12 1 0 0 0 0
2556 7 13 1 0 0 0 0
2557 7 14 2 0 0 0 0
2558 8 15 1 0 0 0 0
2559 9 16 1 0 0 0 0
2560 11 17 1 0 0 0 0
2561 12 18 1 0 0 0 0
2562 14 19 1 0 0 0 0
2563 16 20 1 0 0 0 0
2564 20 21 1 0 0 0 0
2565 20 22 1 0 0 0 0
2566 21 23 1 0 0 0 0
2567 22 24 1 0 0 0 0
2568 23 25 1 0 0 0 0
2569 25 26 1 0 0 0 0
2570 26 27 1 0 0 0 0
2571 27 28 1 0 0 0 0
2572 10 13 1 0 0 0 0
2573 12 17 2 0 0 0 0
2574 15 19 2 0 0 0 0
2575 24 25 1 0 0 0 0
2576 M END
2577 > <Name>
2578 Pinoxepin
2579
2580 > <MolecularFormula>
2581 C23H27ClN2O2
2582
2583 > <MolecularWeight>
2584 398.93
2585
2586 > <ExactMass>
2587 398.1761
2588
2589 > <HeavyAtoms>
2590 28
2591
2592 > <Rings>
2593 4
2594
2595 > <AromaticRings>
2596 2
2597
2598 > <MolecularVolume>
2599 371.53
2600
2601 > <RotatableBonds>
2602 5
2603
2604 > <HydrogenBondDonors>
2605 1
2606
2607 > <HydrogenBondAcceptors>
2608 4
2609
2610 > <SLogP>
2611 5.66
2612
2613 > <SMR>
2614 117.32
2615
2616 > <TPSA>
2617 38.01
2618
2619 > <Fsp3Carbons>
2620 0.39
2621
2622 > <Sp3Carbons>
2623 9
2624
2625 > <MolecularComplexity>
2626 58
2627
2628 $$$$
2629 Rotigotine
2630 NPC 12051113412D
2631
2632 22 24 0 0 1 0 999 V2000
2633 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2634 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2635 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2636 -2.1434 -0.4125 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
2637 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2638 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2639 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2640 0.0392 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2641 0.5912 -2.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2642 0.1787 -3.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2643 -0.6282 -2.8830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2644 -2.1434 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2645 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2646 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2647 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2648 -2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2649 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2650 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2651 -3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2652 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2653 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2654 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2655 1 2 1 0 0 0 0
2656 2 3 1 0 0 0 0
2657 3 4 1 0 0 0 0
2658 4 5 1 0 0 0 0
2659 5 6 1 0 0 0 0
2660 6 7 1 0 0 0 0
2661 7 8 2 0 0 0 0
2662 8 9 1 0 0 0 0
2663 9 10 2 0 0 0 0
2664 10 11 1 0 0 0 0
2665 7 11 1 0 0 0 0
2666 12 4 1 6 0 0 0
2667 12 13 1 0 0 0 0
2668 13 14 1 0 0 0 0
2669 14 15 1 0 0 0 0
2670 15 16 2 0 0 0 0
2671 16 17 1 0 0 0 0
2672 12 17 1 0 0 0 0
2673 16 18 1 0 0 0 0
2674 18 19 2 0 0 0 0
2675 19 20 1 0 0 0 0
2676 20 21 2 0 0 0 0
2677 15 21 1 0 0 0 0
2678 21 22 1 0 0 0 0
2679 M END
2680 > <Name>
2681 Rotigotine
2682
2683 > <MolecularFormula>
2684 C19H25NOS
2685
2686 > <MolecularWeight>
2687 315.47
2688
2689 > <ExactMass>
2690 315.1657
2691
2692 > <HeavyAtoms>
2693 22
2694
2695 > <Rings>
2696 3
2697
2698 > <AromaticRings>
2699 2
2700
2701 > <MolecularVolume>
2702 303.48
2703
2704 > <RotatableBonds>
2705 6
2706
2707 > <HydrogenBondDonors>
2708 1
2709
2710 > <HydrogenBondAcceptors>
2711 2
2712
2713 > <SLogP>
2714 5.12
2715
2716 > <SMR>
2717 95.30
2718
2719 > <TPSA>
2720 23.47
2721
2722 > <Fsp3Carbons>
2723 0.47
2724
2725 > <Sp3Carbons>
2726 9
2727
2728 > <MolecularComplexity>
2729 58
2730
2731 $$$$
2732 Fluoxymesterone
2733 NPC 12051113412D
2734
2735 26 29 0 0 1 0 999 V2000
2736 2.0292 1.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2737 2.0409 1.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2738 2.5142 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2739 2.0292 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2740 1.2446 -0.0618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2741 0.5301 -0.4743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2742 0.5301 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2743 -0.1843 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2744 -0.8988 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2745 -1.6133 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2746 -2.3277 -1.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2747 -3.0422 -1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2748 -2.3277 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2749 -1.6133 -0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2750 -0.8988 -0.4743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2751 -0.8772 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2752 -0.1843 -0.0618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2753 -0.1939 -0.8868 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2754 -0.1843 0.7632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2755 -0.8988 1.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2756 0.5301 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2757 1.2446 0.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2758 1.1859 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2759 1.2446 -0.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2760 0.5301 0.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2761 2.7437 1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2762 1 2 1 1 0 0 0
2763 1 3 1 0 0 0 0
2764 3 4 1 0 0 0 0
2765 5 4 1 0 0 0 0
2766 5 6 1 0 0 0 0
2767 6 7 1 0 0 0 0
2768 7 8 1 0 0 0 0
2769 8 9 1 0 0 0 0
2770 9 10 2 0 0 0 0
2771 10 11 1 0 0 0 0
2772 11 12 2 0 0 0 0
2773 11 13 1 0 0 0 0
2774 13 14 1 0 0 0 0
2775 14 15 1 0 0 0 0
2776 9 15 1 0 0 0 0
2777 15 16 1 1 0 0 0
2778 15 17 1 0 0 0 0
2779 6 17 1 0 0 0 0
2780 17 18 1 6 0 0 0
2781 17 19 1 0 0 0 0
2782 19 20 1 1 0 0 0
2783 19 21 1 0 0 0 0
2784 21 22 1 0 0 0 0
2785 1 22 1 0 0 0 0
2786 5 22 1 0 0 0 0
2787 22 23 1 1 0 0 0
2788 5 24 1 6 0 0 0
2789 6 25 1 1 0 0 0
2790 1 26 1 6 0 0 0
2791 M END
2792 > <Name>
2793 Fluoxymesterone
2794
2795 > <MolecularFormula>
2796 C20H29FO3
2797
2798 > <MolecularWeight>
2799 336.44
2800
2801 > <ExactMass>
2802 336.2101
2803
2804 > <HeavyAtoms>
2805 24
2806
2807 > <Rings>
2808 4
2809
2810 > <AromaticRings>
2811 0
2812
2813 > <MolecularVolume>
2814 332.28
2815
2816 > <RotatableBonds>
2817 0
2818
2819 > <HydrogenBondDonors>
2820 2
2821
2822 > <HydrogenBondAcceptors>
2823 3
2824
2825 > <SLogP>
2826 4.19
2827
2828 > <SMR>
2829 90.61
2830
2831 > <TPSA>
2832 57.53
2833
2834 > <Fsp3Carbons>
2835 0.85
2836
2837 > <Sp3Carbons>
2838 17
2839
2840 > <MolecularComplexity>
2841 45
2842
2843 $$$$
2844 Mometasone
2845 NPC 12051113412D
2846
2847 30 33 0 0 1 0 999 V2000
2848 3.0257 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2849 2.2007 0.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2850 1.7158 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2851 0.9312 -0.3458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2852 0.2167 -0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2853 0.2167 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2854 -0.4978 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2855 -1.2123 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2856 -1.9267 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2857 -2.6412 -1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2858 -3.3557 -1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2859 -2.6412 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2860 -1.9267 -0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2861 -1.2123 -0.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2862 -1.2249 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2863 -0.4978 -0.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2864 -0.5131 -1.1707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2865 -0.4978 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2866 -1.2123 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2867 0.2167 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2868 0.9312 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2869 0.8724 1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2870 1.7158 0.7341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2871 2.1912 1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2872 1.7275 1.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2873 2.4477 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2874 1.0189 1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2875 1.0306 2.8065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2876 0.2167 0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2877 0.9312 -1.1708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2878 2 1 1 6 0 0 0
2879 2 3 1 0 0 0 0
2880 4 3 1 0 0 0 0
2881 4 5 1 0 0 0 0
2882 5 6 1 0 0 0 0
2883 6 7 1 0 0 0 0
2884 7 8 1 0 0 0 0
2885 8 9 2 0 0 0 0
2886 9 10 1 0 0 0 0
2887 10 11 2 0 0 0 0
2888 10 12 1 0 0 0 0
2889 12 13 2 0 0 0 0
2890 13 14 1 0 0 0 0
2891 8 14 1 0 0 0 0
2892 14 15 1 1 0 0 0
2893 14 16 1 0 0 0 0
2894 5 16 1 0 0 0 0
2895 16 17 1 6 0 0 0
2896 16 18 1 0 0 0 0
2897 18 19 1 1 0 0 0
2898 18 20 1 0 0 0 0
2899 20 21 1 0 0 0 0
2900 4 21 1 0 0 0 0
2901 21 22 1 1 0 0 0
2902 21 23 1 0 0 0 0
2903 2 23 1 0 0 0 0
2904 23 24 1 6 0 0 0
2905 23 25 1 1 0 0 0
2906 25 26 2 0 0 0 0
2907 25 27 1 0 0 0 0
2908 27 28 1 0 0 0 0
2909 5 29 1 1 0 0 0
2910 4 30 1 6 0 0 0
2911 M END
2912 > <Name>
2913 Mometasone
2914
2915 > <MolecularFormula>
2916 C22H28Cl2O4
2917
2918 > <MolecularWeight>
2919 427.36
2920
2921 > <ExactMass>
2922 426.1365
2923
2924 > <HeavyAtoms>
2925 28
2926
2927 > <Rings>
2928 4
2929
2930 > <AromaticRings>
2931 0
2932
2933 > <MolecularVolume>
2934 394.74
2935
2936 > <RotatableBonds>
2937 2
2938
2939 > <HydrogenBondDonors>
2940 2
2941
2942 > <HydrogenBondAcceptors>
2943 4
2944
2945 > <SLogP>
2946 4.56
2947
2948 > <SMR>
2949 110.35
2950
2951 > <TPSA>
2952 74.60
2953
2954 > <Fsp3Carbons>
2955 0.73
2956
2957 > <Sp3Carbons>
2958 16
2959
2960 > <MolecularComplexity>
2961 48
2962
2963 $$$$
2964 Femoxetine
2965 NPC 12051113412D
2966
2967 23 25 0 0 1 0 999 V2000
2968 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2969 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2970 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2971 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2972 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2973 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2974 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2975 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2976 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2977 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2978 4.2868 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2979 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2980 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2981 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2982 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2983 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2984 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2985 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2986 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2987 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2988 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2989 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2990 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2991 1 2 1 0 0 0 0
2992 2 3 1 0 0 0 0
2993 3 4 2 0 0 0 0
2994 4 5 1 0 0 0 0
2995 5 6 2 0 0 0 0
2996 6 7 1 0 0 0 0
2997 7 8 1 0 0 0 0
2998 9 8 1 1 0 0 0
2999 9 10 1 0 0 0 0
3000 10 11 1 0 0 0 0
3001 11 12 1 0 0 0 0
3002 11 13 1 0 0 0 0
3003 13 14 1 0 0 0 0
3004 14 15 1 0 0 0 0
3005 9 15 1 0 0 0 0
3006 15 16 1 6 0 0 0
3007 16 17 2 0 0 0 0
3008 17 18 1 0 0 0 0
3009 18 19 2 0 0 0 0
3010 19 20 1 0 0 0 0
3011 20 21 2 0 0 0 0
3012 16 21 1 0 0 0 0
3013 6 22 1 0 0 0 0
3014 22 23 2 0 0 0 0
3015 3 23 1 0 0 0 0
3016 M END
3017 > <Name>
3018 Femoxetine
3019
3020 > <MolecularFormula>
3021 C20H25NO2
3022
3023 > <MolecularWeight>
3024 311.42
3025
3026 > <ExactMass>
3027 311.1885
3028
3029 > <HeavyAtoms>
3030 23
3031
3032 > <Rings>
3033 3
3034
3035 > <AromaticRings>
3036 2
3037
3038 > <MolecularVolume>
3039 308.42
3040
3041 > <RotatableBonds>
3042 5
3043
3044 > <HydrogenBondDonors>
3045 0
3046
3047 > <HydrogenBondAcceptors>
3048 3
3049
3050 > <SLogP>
3051 4.66
3052
3053 > <SMR>
3054 94.75
3055
3056 > <TPSA>
3057 21.70
3058
3059 > <Fsp3Carbons>
3060 0.40
3061
3062 > <Sp3Carbons>
3063 8
3064
3065 > <MolecularComplexity>
3066 53
3067
3068 $$$$
3069 Lonafarnib
3070 NPC 12051113412D
3071
3072 36 40 0 0 1 0 999 V2000
3073 0.1153 5.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3074 -0.5969 5.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3075 -1.3136 5.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3076 -0.5924 4.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3077 -1.3046 4.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3078 -1.3001 3.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3079 -0.5834 2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3080 -0.5789 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3081 0.1378 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3082 0.8500 1.9764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3083 0.1423 0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3084 -0.5699 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3085 -0.5654 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3086 0.1513 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3087 0.8635 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3088 0.8590 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3089 0.1558 -1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3090 -0.5856 -2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3091 -1.1934 -1.5441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3092 -1.9804 -1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3093 -2.1596 -2.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3094 -2.9466 -2.8443 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3095 -1.5518 -3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3096 -0.7648 -2.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3097 -0.2469 -3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3098 0.5781 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3099 1.0890 -2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3100 1.8786 -3.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3101 2.4803 -2.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3102 3.2700 -2.8104 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3103 2.2924 -1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3104 1.5027 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3105 1.3147 -0.7261 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3106 0.9010 -2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3107 0.1288 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3108 0.1243 4.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3109 1 2 1 0 0 0 0
3110 2 3 2 0 0 0 0
3111 2 4 1 0 0 0 0
3112 4 5 1 0 0 0 0
3113 5 6 1 0 0 0 0
3114 6 7 1 0 0 0 0
3115 7 8 1 0 0 0 0
3116 8 9 1 0 0 0 0
3117 9 10 2 0 0 0 0
3118 9 11 1 0 0 0 0
3119 11 12 1 0 0 0 0
3120 12 13 1 0 0 0 0
3121 13 14 1 0 0 0 0
3122 14 15 1 0 0 0 0
3123 15 16 1 0 0 0 0
3124 11 16 1 0 0 0 0
3125 14 17 1 0 0 0 0
3126 17 18 1 0 0 0 0
3127 18 19 1 0 0 0 0
3128 19 20 2 0 0 0 0
3129 20 21 1 0 0 0 0
3130 21 22 1 0 0 0 0
3131 21 23 2 0 0 0 0
3132 23 24 1 0 0 0 0
3133 18 24 2 0 0 0 0
3134 24 25 1 0 0 0 0
3135 25 26 1 0 0 0 0
3136 26 27 1 0 0 0 0
3137 27 28 1 0 0 0 0
3138 28 29 2 0 0 0 0
3139 29 30 1 0 0 0 0
3140 29 31 1 0 0 0 0
3141 31 32 2 0 0 0 0
3142 32 33 1 0 0 0 0
3143 32 34 1 0 0 0 0
3144 17 34 1 6 0 0 0
3145 27 34 2 0 0 0 0
3146 7 35 1 0 0 0 0
3147 35 36 1 0 0 0 0
3148 4 36 1 0 0 0 0
3149 M APO 1 17 1
3150 M END
3151 > <Name>
3152 Lonafarnib
3153
3154 > <MolecularFormula>
3155 C27H31Br2ClN4O2
3156
3157 > <MolecularWeight>
3158 638.82
3159
3160 > <ExactMass>
3161 636.0502
3162
3163 > <HeavyAtoms>
3164 36
3165
3166 > <Rings>
3167 5
3168
3169 > <AromaticRings>
3170 2
3171
3172 > <MolecularVolume>
3173 486.29
3174
3175 > <RotatableBonds>
3176 4
3177
3178 > <HydrogenBondDonors>
3179 1
3180
3181 > <HydrogenBondAcceptors>
3182 6
3183
3184 > <SLogP>
3185 7.05
3186
3187 > <SMR>
3188 150.10
3189
3190 > <TPSA>
3191 79.53
3192
3193 > <Fsp3Carbons>
3194 0.52
3195
3196 > <Sp3Carbons>
3197 14
3198
3199 > <MolecularComplexity>
3200 64
3201
3202 $$$$
3203 Benidipine
3204 NPC 12051113412D
3205
3206 37 40 0 0 0 0 999 V2000
3207 1.8211 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3208 1.0975 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3209 1.8456 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3210 2.5258 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3211 1.0775 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3212 1.1415 1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3213 2.5675 1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3214 2.5056 -1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3215 1.7818 -1.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3216 0.3561 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3217 1.1580 2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3218 2.5869 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3219 3.2085 -1.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3220 1.8815 2.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3221 0.3926 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3222 -0.3311 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3223 0.4113 0.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3224 -1.0360 0.1573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3225 -1.7505 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3226 -2.4649 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3227 -2.4649 0.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3228 -1.7505 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3229 -1.0360 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3230 -3.1794 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3231 -3.8939 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3232 -4.6083 1.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3233 -5.3228 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3234 -5.3228 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3235 -4.6083 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3236 -3.8939 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3237 3.2501 0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3238 3.9543 -0.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3239 3.2702 0.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3240 4.6786 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3241 3.3106 2.5397 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3242 3.3294 3.3645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3243 4.0155 2.1110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3244 1 2 1 0 0 0 0
3245 1 3 1 0 0 0 0
3246 1 4 1 0 0 0 0
3247 2 5 2 0 0 0 0
3248 3 6 1 0 0 0 0
3249 3 7 2 0 0 0 0
3250 4 8 2 0 0 0 0
3251 5 9 1 0 0 0 0
3252 5 10 1 0 0 0 0
3253 6 11 2 0 0 0 0
3254 7 12 1 0 0 0 0
3255 8 13 1 0 0 0 0
3256 11 14 1 0 0 0 0
3257 8 9 1 0 0 0 0
3258 12 14 2 0 0 0 0
3259 2 15 1 0 0 0 0
3260 15 16 1 0 0 0 0
3261 15 17 2 0 0 0 0
3262 22 18 1 0 0 0 0
3263 18 23 1 0 0 0 0
3264 19 20 1 0 0 0 0
3265 20 21 1 0 0 0 0
3266 21 22 1 0 0 0 0
3267 19 23 1 0 0 0 0
3268 21 24 1 0 0 0 0
3269 24 25 1 0 0 0 0
3270 29 25 1 0 0 0 0
3271 25 30 2 0 0 0 0
3272 26 27 2 0 0 0 0
3273 27 28 1 0 0 0 0
3274 28 29 2 0 0 0 0
3275 26 30 1 0 0 0 0
3276 18 16 1 1 0 0 0
3277 4 31 1 0 0 0 0
3278 31 32 1 0 0 0 0
3279 31 33 2 0 0 0 0
3280 32 34 1 0 0 0 0
3281 12 35 1 0 0 0 0
3282 35 36 1 0 0 0 0
3283 35 37 2 0 0 0 0
3284 M CHG 2 35 1 36 -1
3285 M END
3286 > <Name>
3287 Benidipine
3288
3289 > <MolecularFormula>
3290 C28H31N3O6
3291
3292 > <MolecularWeight>
3293 505.56
3294
3295 > <ExactMass>
3296 505.2213
3297
3298 > <HeavyAtoms>
3299 37
3300
3301 > <Rings>
3302 4
3303
3304 > <AromaticRings>
3305 2
3306
3307 > <MolecularVolume>
3308 478.42
3309
3310 > <RotatableBonds>
3311 9
3312
3313 > <HydrogenBondDonors>
3314 1
3315
3316 > <HydrogenBondAcceptors>
3317 9
3318
3319 > <SLogP>
3320 5.07
3321
3322 > <SMR>
3323 138.71
3324
3325 > <TPSA>
3326 111.01
3327
3328 > <Fsp3Carbons>
3329 0.36
3330
3331 > <Sp3Carbons>
3332 10
3333
3334 > <MolecularComplexity>
3335 71
3336
3337 $$$$
3338 Sertraline
3339 NPC 12051113412D
3340
3341 20 22 0 0 0 0 999 V2000
3342 -0.2585 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3343 -0.2585 -5.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3344 0.4541 -6.2563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3345 0.4541 -4.6047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3346 1.1669 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3347 1.1653 -5.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3348 1.8768 -6.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3349 2.5907 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3350 2.5883 -5.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3351 1.8760 -4.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3352 0.4462 -3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3353 0.4462 -7.0822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3354 1.1599 -3.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3355 1.1524 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3356 0.4327 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3357 -0.2809 -2.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3358 -0.2699 -3.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3359 0.4254 -1.3013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3360 1.8643 -2.1147 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3361 1.1595 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3362 9 10 2 0 0 0 0
3363 10 5 1 0 0 0 0
3364 4 11 1 1 0 0 0
3365 1 2 1 0 0 0 0
3366 3 12 1 1 0 0 0
3367 5 6 2 0 0 0 0
3368 11 13 2 0 0 0 0
3369 1 4 1 0 0 0 0
3370 13 14 1 0 0 0 0
3371 6 7 1 0 0 0 0
3372 14 15 2 0 0 0 0
3373 2 3 1 0 0 0 0
3374 15 16 1 0 0 0 0
3375 7 8 2 0 0 0 0
3376 16 17 2 0 0 0 0
3377 17 11 1 0 0 0 0
3378 3 6 1 0 0 0 0
3379 15 18 1 0 0 0 0
3380 8 9 1 0 0 0 0
3381 14 19 1 0 0 0 0
3382 5 4 1 0 0 0 0
3383 12 20 1 0 0 0 0
3384 M END
3385 > <Name>
3386 Sertraline
3387
3388 > <MolecularFormula>
3389 C17H17Cl2N
3390
3391 > <MolecularWeight>
3392 306.23
3393
3394 > <ExactMass>
3395 305.0738
3396
3397 > <HeavyAtoms>
3398 20
3399
3400 > <Rings>
3401 3
3402
3403 > <AromaticRings>
3404 2
3405
3406 > <MolecularVolume>
3407 269.36
3408
3409 > <RotatableBonds>
3410 2
3411
3412 > <HydrogenBondDonors>
3413 1
3414
3415 > <HydrogenBondAcceptors>
3416 1
3417
3418 > <SLogP>
3419 5.18
3420
3421 > <SMR>
3422 85.78
3423
3424 > <TPSA>
3425 12.03
3426
3427 > <Fsp3Carbons>
3428 0.29
3429
3430 > <Sp3Carbons>
3431 5
3432
3433 > <MolecularComplexity>
3434 44
3435
3436 $$$$
3437 Siratiazem
3438 NPC 12051113412D
3439
3440 33 35 0 0 0 0 999 V2000
3441 -2.4872 0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3442 -2.4884 -0.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3443 -1.7739 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3444 -1.0578 -0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3445 -1.0607 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3446 -1.7757 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3447 1.0939 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3448 1.0927 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3449 1.8072 -1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3450 2.5233 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3451 2.5204 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3452 1.8054 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3453 0.3748 -0.1832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3454 -0.3415 -0.5914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3455 -0.3206 -1.4160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3456 -0.1082 -2.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3457 0.8996 -2.2197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3458 -3.2067 1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3459 -3.9231 0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3460 -1.4368 -2.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3461 -2.1531 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3462 -2.8694 -2.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3463 -2.1572 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3464 -0.6955 -2.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3465 1.4826 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3466 2.1947 -2.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3467 2.9069 -2.7986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3468 2.9028 -3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3469 3.6190 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3470 3.6149 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3471 4.3312 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3472 -0.1280 0.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3473 -1.1175 -1.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3474 7 8 2 0 0 0 0
3475 15 16 1 0 0 0 0
3476 8 17 1 0 0 0 0
3477 16 17 1 0 0 0 0
3478 14 4 1 1 0 0 0
3479 8 9 1 0 0 0 0
3480 1 18 1 0 0 0 0
3481 4 5 1 0 0 0 0
3482 18 19 1 0 0 0 0
3483 9 10 2 0 0 0 0
3484 15 20 1 1 0 0 0
3485 2 3 1 0 0 0 0
3486 20 21 1 0 0 0 0
3487 10 11 1 0 0 0 0
3488 21 22 1 0 0 0 0
3489 5 6 2 0 0 0 0
3490 21 23 2 0 0 0 0
3491 11 12 2 0 0 0 0
3492 16 24 2 0 0 0 0
3493 12 7 1 0 0 0 0
3494 17 25 1 0 0 0 0
3495 6 1 1 0 0 0 0
3496 25 26 1 0 0 0 0
3497 7 13 1 0 0 0 0
3498 26 27 1 0 0 0 0
3499 1 2 2 0 0 0 0
3500 27 28 1 0 0 0 0
3501 13 14 1 0 0 0 0
3502 27 29 1 0 0 0 0
3503 3 4 2 0 0 0 0
3504 29 30 1 0 0 0 0
3505 14 15 1 0 0 0 0
3506 29 31 1 0 0 0 0
3507 14 32 1 6 0 0 0
3508 15 33 1 6 0 0 0
3509 M END
3510 > <Name>
3511 Siratiazem
3512
3513 > <MolecularFormula>
3514 C24H30N2O4S
3515
3516 > <MolecularWeight>
3517 442.57
3518
3519 > <ExactMass>
3520 442.1926
3521
3522 > <HeavyAtoms>
3523 31
3524
3525 > <Rings>
3526 3
3527
3528 > <AromaticRings>
3529 2
3530
3531 > <MolecularVolume>
3532 419.43
3533
3534 > <RotatableBonds>
3535 8
3536
3537 > <HydrogenBondDonors>
3538 0
3539
3540 > <HydrogenBondAcceptors>
3541 6
3542
3543 > <SLogP>
3544 5.29
3545
3546 > <SMR>
3547 125.71
3548
3549 > <TPSA>
3550 59.08
3551
3552 > <Fsp3Carbons>
3553 0.42
3554
3555 > <Sp3Carbons>
3556 10
3557
3558 > <MolecularComplexity>
3559 70
3560
3561 $$$$
3562 Brovincamine
3563 NPC 12051113412D
3564
3565 28 32 0 0 1 0 999 V2000
3566 1.6999 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3567 1.1481 -1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3568 1.1289 -0.8820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3569 1.8458 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3570 2.5641 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3571 2.5747 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3572 1.8666 0.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3573 1.8630 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3574 1.1409 1.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3575 0.4236 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3576 0.4634 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3577 1.1535 -0.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3578 -0.2678 0.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3579 -0.8128 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3580 -1.6360 0.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3581 -2.0395 1.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3582 -2.8613 1.3177 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3583 -1.6198 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3584 -0.7953 2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3585 -0.3892 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3586 -0.3107 -0.8140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3587 -0.9716 -0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3588 0.3876 -1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3589 1.1535 0.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3590 -0.8941 -1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3591 -1.6910 -1.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3592 -0.6805 -2.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3593 -2.2743 -1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3594 1 2 1 0 0 0 0
3595 3 2 1 6 0 0 0
3596 3 4 1 0 0 0 0
3597 4 5 1 0 0 0 0
3598 5 6 1 0 0 0 0
3599 6 7 1 0 0 0 0
3600 7 8 1 0 0 0 0
3601 8 9 1 0 0 0 0
3602 9 10 1 0 0 0 0
3603 10 11 2 0 0 0 0
3604 12 11 1 0 0 0 0
3605 3 12 1 0 0 0 0
3606 7 12 1 0 0 0 0
3607 11 13 1 0 0 0 0
3608 13 14 1 0 0 0 0
3609 14 15 1 0 0 0 0
3610 15 16 2 0 0 0 0
3611 16 17 1 0 0 0 0
3612 16 18 1 0 0 0 0
3613 18 19 2 0 0 0 0
3614 19 20 1 0 0 0 0
3615 10 20 1 0 0 0 0
3616 14 20 2 0 0 0 0
3617 13 21 1 0 0 0 0
3618 21 22 1 1 0 0 0
3619 21 23 1 0 0 0 0
3620 3 23 1 0 0 0 0
3621 12 24 1 6 0 0 0
3622 21 25 1 6 0 0 0
3623 25 26 1 0 0 0 0
3624 25 27 2 0 0 0 0
3625 26 28 1 0 0 0 0
3626 M END
3627 > <Name>
3628 Brovincamine
3629
3630 > <MolecularFormula>
3631 C21H25BrN2O3
3632
3633 > <MolecularWeight>
3634 433.34
3635
3636 > <ExactMass>
3637 432.1049
3638
3639 > <HeavyAtoms>
3640 27
3641
3642 > <Rings>
3643 5
3644
3645 > <AromaticRings>
3646 2
3647
3648 > <MolecularVolume>
3649 342.71
3650
3651 > <RotatableBonds>
3652 3
3653
3654 > <HydrogenBondDonors>
3655 1
3656
3657 > <HydrogenBondAcceptors>
3658 5
3659
3660 > <SLogP>
3661 4.28
3662
3663 > <SMR>
3664 107.42
3665
3666 > <TPSA>
3667 54.70
3668
3669 > <Fsp3Carbons>
3670 0.57
3671
3672 > <Sp3Carbons>
3673 12
3674
3675 > <MolecularComplexity>
3676 73
3677
3678 $$$$
3679 Oxendolone
3680 NPC 12051113412D
3681
3682 26 29 0 0 0 0 999 V2000
3683 0.8738 0.0435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3684 0.1674 -0.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3685 0.8738 0.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3686 1.6739 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3687 -0.5557 0.0234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3688 0.1674 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3689 1.6739 1.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3690 0.1473 1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3691 0.8738 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3692 2.1928 0.4486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3693 -1.2522 -0.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3694 -0.5557 0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3695 -0.5457 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3696 1.6739 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3697 2.9696 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3698 -1.2522 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3699 -1.9820 0.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3700 3.5655 1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3701 -1.9652 -1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3702 -2.6817 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3703 -2.6817 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3704 -3.3881 -1.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3705 0.8972 -0.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3706 -0.5591 -0.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3707 0.1545 0.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3708 -1.2603 0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3709 1 2 1 0 0 0 0
3710 1 3 1 0 0 0 0
3711 1 4 1 0 0 0 0
3712 2 5 1 0 0 0 0
3713 2 6 1 0 0 0 0
3714 3 7 1 0 0 0 0
3715 3 8 1 0 0 0 0
3716 3 9 1 1 0 0 0
3717 4 10 1 0 0 0 0
3718 5 11 1 0 0 0 0
3719 5 12 1 0 0 0 0
3720 6 13 1 0 0 0 0
3721 7 14 1 1 0 0 0
3722 10 15 1 1 0 0 0
3723 11 16 1 0 0 0 0
3724 11 17 1 0 0 0 0
3725 15 18 1 0 0 0 0
3726 16 19 2 0 0 0 0
3727 17 20 1 0 0 0 0
3728 19 21 1 0 0 0 0
3729 21 22 2 0 0 0 0
3730 7 10 1 0 0 0 0
3731 8 12 1 0 0 0 0
3732 13 16 1 0 0 0 0
3733 20 21 1 0 0 0 0
3734 1 23 1 6 0 0 0
3735 5 24 1 6 0 0 0
3736 2 25 1 1 0 0 0
3737 11 26 1 1 0 0 0
3738 M END
3739 > <Name>
3740 Oxendolone
3741
3742 > <MolecularFormula>
3743 C20H30O2
3744
3745 > <MolecularWeight>
3746 302.45
3747
3748 > <ExactMass>
3749 302.2246
3750
3751 > <HeavyAtoms>
3752 22
3753
3754 > <Rings>
3755 4
3756
3757 > <AromaticRings>
3758 0
3759
3760 > <MolecularVolume>
3761 317.42
3762
3763 > <RotatableBonds>
3764 1
3765
3766 > <HydrogenBondDonors>
3767 1
3768
3769 > <HydrogenBondAcceptors>
3770 2
3771
3772 > <SLogP>
3773 4.41
3774
3775 > <SMR>
3776 87.78
3777
3778 > <TPSA>
3779 37.30
3780
3781 > <Fsp3Carbons>
3782 0.85
3783
3784 > <Sp3Carbons>
3785 17
3786
3787 > <MolecularComplexity>
3788 41
3789
3790 $$$$
3791 Paromomycin
3792 NPC 12051113412D
3793
3794 42 45 0 0 0 0 999 V2000
3795 4.8545 -1.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3796 4.8545 -2.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3797 5.5665 -2.5334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3798 6.2785 -2.1251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3799 6.2785 -1.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3800 5.5665 -0.8834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3801 2.5527 -2.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3802 3.3777 -2.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3803 3.6345 -1.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3804 2.9651 -0.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3805 2.3002 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3806 0.8792 1.2418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3807 0.8792 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3808 1.5913 0.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3809 2.3033 0.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3810 2.3033 1.2418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3811 1.5913 1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3812 -1.9668 1.2418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3813 -1.9668 0.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3814 -1.2547 0.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3815 -0.5426 0.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3816 -0.5426 1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3817 -1.2547 1.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3818 -1.2584 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3819 -1.9709 2.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3820 -2.6824 1.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3821 -2.6806 0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3822 -1.2547 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3823 0.1667 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3824 0.1635 1.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3825 3.0191 1.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3826 3.0172 0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3827 1.5913 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3828 1.9043 -2.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3829 4.0785 -2.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3830 4.2778 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3831 4.2711 -0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3832 5.5665 -3.3585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3833 6.9925 -2.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3834 6.9943 -0.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3835 5.5665 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3836 6.2753 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3837 22 23 1 0 0 0 0
3838 11 7 1 0 0 0 0
3839 23 24 1 1 0 0 0
3840 12 13 1 0 0 0 0
3841 24 25 1 0 0 0 0
3842 3 4 1 0 0 0 0
3843 18 26 1 6 0 0 0
3844 4 5 1 0 0 0 0
3845 19 27 1 1 0 0 0
3846 5 6 1 0 0 0 0
3847 20 28 1 6 0 0 0
3848 7 8 1 0 0 0 0
3849 21 29 1 6 0 0 0
3850 29 13 1 0 0 0 0
3851 12 30 1 1 0 0 0
3852 16 31 1 1 0 0 0
3853 12 17 1 0 0 0 0
3854 15 32 1 6 0 0 0
3855 13 14 1 0 0 0 0
3856 14 33 1 1 0 0 0
3857 33 11 1 0 0 0 0
3858 14 15 1 0 0 0 0
3859 7 34 1 1 0 0 0
3860 15 16 1 0 0 0 0
3861 8 35 1 1 0 0 0
3862 16 17 1 0 0 0 0
3863 9 36 1 6 0 0 0
3864 18 19 1 0 0 0 0
3865 36 37 1 0 0 0 0
3866 2 35 1 1 0 0 0
3867 1 2 1 0 0 0 0
3868 3 38 1 1 0 0 0
3869 1 6 1 0 0 0 0
3870 4 39 1 6 0 0 0
3871 2 3 1 0 0 0 0
3872 5 40 1 1 0 0 0
3873 8 9 1 0 0 0 0
3874 6 41 1 1 0 0 0
3875 9 10 1 0 0 0 0
3876 41 42 1 0 0 0 0
3877 10 11 1 0 0 0 0
3878 18 23 1 0 0 0 0
3879 19 20 1 0 0 0 0
3880 20 21 1 0 0 0 0
3881 21 22 1 0 0 0 0
3882 M END
3883 > <Name>
3884 Paromomycin
3885
3886 > <MolecularFormula>
3887 C23H45N5O14
3888
3889 > <MolecularWeight>
3890 615.63
3891
3892 > <ExactMass>
3893 615.2963
3894
3895 > <HeavyAtoms>
3896 42
3897
3898 > <Rings>
3899 4
3900
3901 > <AromaticRings>
3902 0
3903
3904 > <MolecularVolume>
3905 535.08
3906
3907 > <RotatableBonds>
3908 9
3909
3910 > <HydrogenBondDonors>
3911 13
3912
3913 > <HydrogenBondAcceptors>
3914 19
3915
3916 > <SLogP>
3917 -2.57
3918
3919 > <SMR>
3920 147.59
3921
3922 > <TPSA>
3923 353.53
3924
3925 > <Fsp3Carbons>
3926 1.00
3927
3928 > <Sp3Carbons>
3929 23
3930
3931 > <MolecularComplexity>
3932 51
3933
3934 $$$$
3935 Viquidil
3936 NPC 12051113412D
3937
3938 24 26 0 0 0 0 999 V2000
3939 0.9621 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3940 0.9609 -2.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3941 1.6765 -2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3942 1.6747 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3943 2.3909 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3944 2.3917 -2.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3945 3.1077 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3946 3.8235 -2.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3947 3.8187 -1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3948 3.1020 -1.0834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3949 3.1094 -3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3950 2.3951 -3.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3951 3.8255 -3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3952 4.5382 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3953 5.2515 -3.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3954 5.2522 -4.7899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3955 5.9613 -5.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3956 6.6744 -4.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3957 6.6738 -3.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3958 5.9600 -3.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3959 4.5382 -5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3960 3.8249 -4.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3961 0.2461 -2.7405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3962 -0.4672 -2.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3963 2 3 1 0 0 0 0
3964 11 12 2 0 0 0 0
3965 5 6 1 0 0 0 0
3966 11 13 1 0 0 0 0
3967 3 6 2 0 0 0 0
3968 13 14 1 0 0 0 0
3969 6 7 1 0 0 0 0
3970 15 14 1 6 0 0 0
3971 15 16 1 0 0 0 0
3972 1 2 2 0 0 0 0
3973 7 8 2 0 0 0 0
3974 5 4 2 0 0 0 0
3975 8 9 1 0 0 0 0
3976 4 1 1 0 0 0 0
3977 15 20 1 0 0 0 0
3978 16 17 1 0 0 0 0
3979 17 18 1 0 0 0 0
3980 18 19 1 0 0 0 0
3981 19 20 1 0 0 0 0
3982 9 10 2 0 0 0 0
3983 16 21 1 6 0 0 0
3984 10 5 1 0 0 0 0
3985 21 22 2 0 0 0 0
3986 2 23 1 0 0 0 0
3987 7 11 1 0 0 0 0
3988 23 24 1 0 0 0 0
3989 M END
3990 > <Name>
3991 Viquidil
3992
3993 > <MolecularFormula>
3994 C20H24N2O2
3995
3996 > <MolecularWeight>
3997 324.42
3998
3999 > <ExactMass>
4000 324.1838
4001
4002 > <HeavyAtoms>
4003 24
4004
4005 > <Rings>
4006 3
4007
4008 > <AromaticRings>
4009 2
4010
4011 > <MolecularVolume>
4012 316.78
4013
4014 > <RotatableBonds>
4015 6
4016
4017 > <HydrogenBondDonors>
4018 1
4019
4020 > <HydrogenBondAcceptors>
4021 4
4022
4023 > <SLogP>
4024 4.19
4025
4026 > <SMR>
4027 97.50
4028
4029 > <TPSA>
4030 51.22
4031
4032 > <Fsp3Carbons>
4033 0.40
4034
4035 > <Sp3Carbons>
4036 8
4037
4038 > <MolecularComplexity>
4039 63
4040
4041 $$$$
4042 Tipredane
4043 NPC 12051113412D
4044
4045 30 33 0 0 0 0 999 V2000
4046 -0.5966 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4047 0.1142 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4048 -1.3189 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4049 -0.5966 0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4050 -0.6051 -0.7536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4051 0.8279 -0.1827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4052 0.1142 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4053 -1.3189 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4054 -2.0268 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4055 -1.3189 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4056 0.1142 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4057 -1.3189 1.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4058 0.8279 0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4059 1.6072 -0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4060 -0.5966 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4061 -2.0268 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4062 -2.7491 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4063 1.6072 0.8936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4064 0.8194 1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4065 2.1010 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4066 -2.7491 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4067 2.3322 1.3075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4068 1.3703 1.6472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4069 -3.4628 -1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4070 3.0460 0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4071 2.0440 2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4072 3.7510 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4073 0.1142 0.2284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4074 -0.5966 1.4587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4075 0.9118 -1.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4076 1 2 1 0 0 0 0
4077 1 3 1 0 0 0 0
4078 1 4 1 0 0 0 0
4079 1 5 1 6 0 0 0
4080 2 6 1 0 0 0 0
4081 2 7 1 0 0 0 0
4082 3 8 1 0 0 0 0
4083 3 9 1 0 0 0 0
4084 3 10 1 1 0 0 0
4085 4 11 1 0 0 0 0
4086 4 12 1 1 0 0 0
4087 6 13 1 0 0 0 0
4088 6 14 1 0 0 0 0
4089 7 15 1 0 0 0 0
4090 8 16 2 0 0 0 0
4091 9 17 2 0 0 0 0
4092 13 18 1 0 0 0 0
4093 13 19 1 1 0 0 0
4094 14 20 1 0 0 0 0
4095 16 21 1 0 0 0 0
4096 18 22 1 6 0 0 0
4097 18 23 1 1 0 0 0
4098 21 24 2 0 0 0 0
4099 22 25 1 0 0 0 0
4100 23 26 1 0 0 0 0
4101 25 27 1 0 0 0 0
4102 8 15 1 0 0 0 0
4103 11 13 1 0 0 0 0
4104 17 21 1 0 0 0 0
4105 18 20 1 0 0 0 0
4106 2 28 1 1 0 0 0
4107 4 29 1 6 0 0 0
4108 6 30 1 6 0 0 0
4109 M END
4110 > <Name>
4111 Tipredane
4112
4113 > <MolecularFormula>
4114 C22H31FO2S2
4115
4116 > <MolecularWeight>
4117 410.61
4118
4119 > <ExactMass>
4120 410.1749
4121
4122 > <HeavyAtoms>
4123 27
4124
4125 > <Rings>
4126 4
4127
4128 > <AromaticRings>
4129 0
4130
4131 > <MolecularVolume>
4132 392.47
4133
4134 > <RotatableBonds>
4135 3
4136
4137 > <HydrogenBondDonors>
4138 1
4139
4140 > <HydrogenBondAcceptors>
4141 2
4142
4143 > <SLogP>
4144 6.31
4145
4146 > <SMR>
4147 114.76
4148
4149 > <TPSA>
4150 37.30
4151
4152 > <Fsp3Carbons>
4153 0.77
4154
4155 > <Sp3Carbons>
4156 17
4157
4158 > <MolecularComplexity>
4159 51
4160
4161 $$$$
4162 Tagorizine
4163 NPC 12051113412D
4164
4165 35 38 0 0 0 0 999 V2000
4166 10.4055 -4.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4167 10.4044 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4168 11.1193 -5.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4169 11.8359 -5.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4170 11.8331 -4.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4171 11.1175 -3.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4172 2.5715 -5.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4173 2.5715 -6.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4174 3.2838 -6.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4175 3.9960 -6.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4176 3.9960 -5.5765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4177 3.2838 -5.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4178 1.8547 -6.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4179 1.1378 -6.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4180 1.8505 -7.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4181 4.7054 -5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4182 5.4181 -5.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4183 6.1308 -5.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4184 6.8435 -5.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4185 7.5562 -5.1764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4186 8.2689 -5.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4187 8.9816 -5.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4188 9.6943 -5.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4189 12.5450 -3.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4190 1.1395 -5.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4191 0.4235 -5.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4192 -0.2933 -5.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4193 -0.2895 -6.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4194 0.4271 -6.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4195 1.1314 -8.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4196 1.1269 -8.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4197 1.8400 -9.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4198 2.5592 -8.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4199 2.5602 -8.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4200 8.2671 -6.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4201 4 5 1 0 0 0 0
4202 17 18 1 0 0 0 0
4203 2 3 1 0 0 0 0
4204 18 19 1 0 0 0 0
4205 5 6 2 0 0 0 0
4206 19 20 1 0 0 0 0
4207 7 12 1 0 0 0 0
4208 20 21 1 0 0 0 0
4209 8 9 1 0 0 0 0
4210 21 22 1 0 0 0 0
4211 9 10 1 0 0 0 0
4212 22 23 2 0 0 0 0
4213 23 2 1 0 0 0 0
4214 10 11 1 0 0 0 0
4215 11 12 1 0 0 0 0
4216 5 24 1 0 0 0 0
4217 6 1 1 0 0 0 0
4218 14 25 2 0 0 0 0
4219 8 13 1 0 0 0 0
4220 25 26 1 0 0 0 0
4221 7 8 1 0 0 0 0
4222 26 27 2 0 0 0 0
4223 13 14 1 0 0 0 0
4224 27 28 1 0 0 0 0
4225 1 2 2 0 0 0 0
4226 28 29 2 0 0 0 0
4227 29 14 1 0 0 0 0
4228 13 15 1 0 0 0 0
4229 15 30 2 0 0 0 0
4230 3 4 2 0 0 0 0
4231 30 31 1 0 0 0 0
4232 11 16 1 0 0 0 0
4233 31 32 2 0 0 0 0
4234 32 33 1 0 0 0 0
4235 16 17 1 0 0 0 0
4236 33 34 2 0 0 0 0
4237 34 15 1 0 0 0 0
4238 21 35 2 0 0 0 0
4239 M END
4240 > <Name>
4241 Tagorizine
4242
4243 > <MolecularFormula>
4244 C30H36N4O
4245
4246 > <MolecularWeight>
4247 468.63
4248
4249 > <ExactMass>
4250 468.2889
4251
4252 > <HeavyAtoms>
4253 35
4254
4255 > <Rings>
4256 4
4257
4258 > <AromaticRings>
4259 3
4260
4261 > <MolecularVolume>
4262 469.17
4263
4264 > <RotatableBonds>
4265 10
4266
4267 > <HydrogenBondDonors>
4268 1
4269
4270 > <HydrogenBondAcceptors>
4271 5
4272
4273 > <SLogP>
4274 6.42
4275
4276 > <SMR>
4277 145.93
4278
4279 > <TPSA>
4280 48.47
4281
4282 > <Fsp3Carbons>
4283 0.33
4284
4285 > <Sp3Carbons>
4286 10
4287
4288 > <MolecularComplexity>
4289 56
4290
4291 $$$$
4292 Mycophenolate
4293 NPC 12051113412D
4294
4295 31 33 0 0 0 0 999 V2000
4296 -6.2557 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4297 -6.2557 -0.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4298 -5.5413 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4299 -4.8268 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4300 -4.8268 0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4301 -5.5413 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4302 -4.1123 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4303 -3.3978 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4304 -2.6834 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4305 -1.9689 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4306 -1.2544 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4307 -1.9689 -0.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4308 -0.5400 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4309 0.1745 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4310 0.8890 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4311 0.1745 1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4312 1.6035 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4313 2.3179 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4314 2.3179 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4315 3.0324 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4316 3.0324 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4317 3.7469 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4318 3.7469 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4319 4.5315 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4320 5.0164 -0.1932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4321 4.5315 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4322 3.0324 1.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4323 1.6035 -1.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4324 3.0324 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4325 4.7864 1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4326 1.6035 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4327 1 2 1 0 0 0 0
4328 14 16 1 0 0 0 0
4329 7 8 1 0 0 0 0
4330 15 17 1 0 0 0 0
4331 1 6 1 0 0 0 0
4332 17 18 1 0 0 0 0
4333 8 9 1 0 0 0 0
4334 18 19 2 0 0 0 0
4335 2 3 1 0 0 0 0
4336 19 20 1 0 0 0 0
4337 20 23 2 0 0 0 0
4338 9 10 1 0 0 0 0
4339 22 21 2 0 0 0 0
4340 21 18 1 0 0 0 0
4341 22 23 1 0 0 0 0
4342 3 4 1 0 0 0 0
4343 10 11 1 0 0 0 0
4344 4 5 1 0 0 0 0
4345 10 12 2 0 0 0 0
4346 5 6 1 0 0 0 0
4347 24 25 1 0 0 0 0
4348 25 26 1 0 0 0 0
4349 26 22 1 0 0 0 0
4350 23 24 1 0 0 0 0
4351 11 13 1 0 0 0 0
4352 21 27 1 0 0 0 0
4353 19 28 1 0 0 0 0
4354 13 14 1 0 0 0 0
4355 20 29 1 0 0 0 0
4356 5 7 1 0 0 0 0
4357 26 30 2 0 0 0 0
4358 14 15 2 0 0 0 0
4359 28 31 1 0 0 0 0
4360 M END
4361 > <Name>
4362 Mycophenolate
4363
4364 > <MolecularFormula>
4365 C23H31NO7
4366
4367 > <MolecularWeight>
4368 433.49
4369
4370 > <ExactMass>
4371 433.2101
4372
4373 > <HeavyAtoms>
4374 31
4375
4376 > <Rings>
4377 3
4378
4379 > <AromaticRings>
4380 1
4381
4382 > <MolecularVolume>
4383 415.17
4384
4385 > <RotatableBonds>
4386 10
4387
4388 > <HydrogenBondDonors>
4389 1
4390
4391 > <HydrogenBondAcceptors>
4392 8
4393
4394 > <SLogP>
4395 4.23
4396
4397 > <SMR>
4398 116.37
4399
4400 > <TPSA>
4401 98.67
4402
4403 > <Fsp3Carbons>
4404 0.57
4405
4406 > <Sp3Carbons>
4407 13
4408
4409 > <MolecularComplexity>
4410 65
4411
4412 $$$$
4413 Zuclopenthixol
4414 NPC 12051113412D
4415
4416 30 33 0 0 0 0 999 V2000
4417 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4418 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4419 -1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4420 -2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4421 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4422 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4423 -0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4424 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4425 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4426 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4427 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4428 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4429 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4430 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4431 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4432 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4433 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4434 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4435 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4436 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4437 2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4438 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4439 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4440 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4441 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4442 -0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4443 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4444 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4445 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4446 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4447 1 2 1 0 0 0 0
4448 2 3 2 0 0 0 0
4449 2 4 1 0 0 0 0
4450 4 5 1 0 0 0 0
4451 5 6 1 0 0 0 0
4452 6 7 1 0 0 0 0
4453 7 8 1 0 0 0 0
4454 8 9 1 0 0 0 0
4455 9 10 1 0 0 0 0
4456 10 11 1 0 0 0 0
4457 11 12 1 0 0 0 0
4458 12 13 1 0 0 0 0
4459 13 14 2 0 0 0 0
4460 14 15 1 0 0 0 0
4461 15 16 2 0 0 0 0
4462 16 17 1 0 0 0 0
4463 17 18 2 0 0 0 0
4464 18 19 1 0 0 0 0
4465 19 20 2 0 0 0 0
4466 15 20 1 0 0 0 0
4467 20 21 1 0 0 0 0
4468 21 22 1 0 0 0 0
4469 22 23 2 0 0 0 0
4470 14 23 1 0 0 0 0
4471 23 24 1 0 0 0 0
4472 24 25 2 0 0 0 0
4473 25 26 1 0 0 0 0
4474 25 27 1 0 0 0 0
4475 27 28 2 0 0 0 0
4476 22 28 1 0 0 0 0
4477 10 29 1 0 0 0 0
4478 29 30 1 0 0 0 0
4479 7 30 1 0 0 0 0
4480 M END
4481 > <Name>
4482 Zuclopenthixol
4483
4484 > <MolecularFormula>
4485 C24H27ClN2O2S
4486
4487 > <MolecularWeight>
4488 443.00
4489
4490 > <ExactMass>
4491 442.1482
4492
4493 > <HeavyAtoms>
4494 30
4495
4496 > <Rings>
4497 4
4498
4499 > <AromaticRings>
4500 2
4501
4502 > <MolecularVolume>
4503 404.70
4504
4505 > <RotatableBonds>
4506 7
4507
4508 > <HydrogenBondDonors>
4509 0
4510
4511 > <HydrogenBondAcceptors>
4512 4
4513
4514 > <SLogP>
4515 6.80
4516
4517 > <SMR>
4518 126.66
4519
4520 > <TPSA>
4521 32.78
4522
4523 > <Fsp3Carbons>
4524 0.38
4525
4526 > <Sp3Carbons>
4527 9
4528
4529 > <MolecularComplexity>
4530 60
4531
4532 $$$$
4533 Sulprostone
4534 NPC 12051113412D
4535
4536 33 34 0 0 0 0 999 V2000
4537 4.2504 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4538 5.0771 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4539 5.3344 -2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4540 4.6637 -1.9791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4541 3.9974 -2.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4542 6.0458 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4543 6.7598 -2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4544 7.5824 -2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4545 8.2964 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4546 9.0103 -2.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4547 9.7243 -2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4548 10.4383 -2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4549 11.1523 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4550 11.8662 -2.4509 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4551 12.5802 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4552 10.4401 -3.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4553 11.4529 -3.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4554 12.4424 -3.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4555 4.6596 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4556 3.9457 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4557 3.9457 0.0752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4558 3.2317 0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4559 4.6609 0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4560 2.5164 0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4561 1.7998 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4562 1.8015 1.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4563 1.0857 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4564 0.3695 1.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4565 0.3734 0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4566 1.0898 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4567 3.2110 -2.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4568 5.5623 -3.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4569 3.9457 0.9002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4570 12 16 2 0 0 0 0
4571 7 8 2 0 0 0 0
4572 14 17 2 0 0 0 0
4573 3 4 1 0 0 0 0
4574 14 18 2 0 0 0 0
4575 8 9 1 0 0 0 0
4576 4 19 1 6 0 0 0
4577 4 5 1 0 0 0 0
4578 19 20 2 0 0 0 0
4579 9 10 1 0 0 0 0
4580 20 21 1 0 0 0 0
4581 5 1 1 0 0 0 0
4582 21 22 1 0 0 0 0
4583 10 11 1 0 0 0 0
4584 21 23 1 6 0 0 0
4585 1 2 1 0 0 0 0
4586 22 24 1 0 0 0 0
4587 11 12 1 0 0 0 0
4588 24 25 1 0 0 0 0
4589 3 6 1 0 0 0 0
4590 25 26 2 0 0 0 0
4591 12 13 1 0 0 0 0
4592 26 27 1 0 0 0 0
4593 27 28 2 0 0 0 0
4594 13 14 1 0 0 0 0
4595 28 29 1 0 0 0 0
4596 6 7 1 0 0 0 0
4597 29 30 2 0 0 0 0
4598 30 25 1 0 0 0 0
4599 14 15 1 0 0 0 0
4600 5 31 1 6 0 0 0
4601 2 3 1 0 0 0 0
4602 2 32 2 0 0 0 0
4603 21 33 1 1 0 0 0
4604 M END
4605 > <Name>
4606 Sulprostone
4607
4608 > <MolecularFormula>
4609 C23H31NO7S
4610
4611 > <MolecularWeight>
4612 465.56
4613
4614 > <ExactMass>
4615 465.1821
4616
4617 > <HeavyAtoms>
4618 32
4619
4620 > <Rings>
4621 2
4622
4623 > <AromaticRings>
4624 1
4625
4626 > <MolecularVolume>
4627 443.40
4628
4629 > <RotatableBonds>
4630 11
4631
4632 > <HydrogenBondDonors>
4633 3
4634
4635 > <HydrogenBondAcceptors>
4636 8
4637
4638 > <SLogP>
4639 3.68
4640
4641 > <SMR>
4642 121.85
4643
4644 > <TPSA>
4645 130.00
4646
4647 > <Fsp3Carbons>
4648 0.48
4649
4650 > <Sp3Carbons>
4651 11
4652
4653 > <MolecularComplexity>
4654 70
4655
4656 $$$$
4657 Alclometasone
4658 NPC 12051113412D
4659
4660 31 34 0 0 0 0 999 V2000
4661 -3.0938 1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4662 -3.8082 0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4663 -3.8082 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4664 -3.0938 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4665 -2.3793 -0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4666 -1.6648 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4667 -0.9504 2.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4668 0.5487 0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4669 -2.3793 0.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4670 -2.3793 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4671 -1.6648 1.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4672 -0.2359 1.8688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4673 -0.2359 2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4674 0.9761 2.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4675 1.8009 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4676 1.0336 1.4563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4677 1.8586 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4678 0.5487 2.1237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4679 -0.2359 1.0438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4680 -0.9504 -0.1938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4681 -4.5227 -0.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4682 -2.3793 2.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4683 0.5786 3.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4684 2.2283 3.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4685 1.3737 2.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4686 -0.2359 0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4687 -0.3670 -0.7771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4688 -0.9504 0.6313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4689 -0.9504 1.4563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4690 -1.6648 1.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4691 -1.6648 0.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4692 1 2 2 0 0 0 0
4693 1 9 1 0 0 0 0
4694 2 3 1 0 0 0 0
4695 3 4 1 0 0 0 0
4696 4 5 2 0 0 0 0
4697 30 9 1 0 0 0 0
4698 9 5 1 0 0 0 0
4699 5 6 1 0 0 0 0
4700 6 20 1 0 0 0 0
4701 20 28 1 0 0 0 0
4702 28 19 1 0 0 0 0
4703 30 28 1 0 0 0 0
4704 11 30 1 0 0 0 0
4705 7 11 1 0 0 0 0
4706 7 12 1 0 0 0 0
4707 18 12 1 0 0 0 0
4708 12 19 1 0 0 0 0
4709 19 8 1 0 0 0 0
4710 18 16 1 0 0 0 0
4711 8 16 1 0 0 0 0
4712 3 21 2 0 0 0 0
4713 9 10 1 1 0 0 0
4714 11 22 1 1 0 0 0
4715 12 13 1 1 0 0 0
4716 18 14 1 1 0 0 0
4717 14 23 2 0 0 0 0
4718 14 15 1 0 0 0 0
4719 15 24 1 0 0 0 0
4720 16 17 1 6 0 0 0
4721 18 25 1 6 0 0 0
4722 19 26 1 6 0 0 0
4723 20 27 1 6 0 0 0
4724 28 29 1 1 0 0 0
4725 30 31 1 6 0 0 0
4726 M END
4727 > <Name>
4728 Alclometasone
4729
4730 > <MolecularFormula>
4731 C22H29ClO5
4732
4733 > <MolecularWeight>
4734 408.92
4735
4736 > <ExactMass>
4737 408.1704
4738
4739 > <HeavyAtoms>
4740 28
4741
4742 > <Rings>
4743 4
4744
4745 > <AromaticRings>
4746 0
4747
4748 > <MolecularVolume>
4749 388.32
4750
4751 > <RotatableBonds>
4752 2
4753
4754 > <HydrogenBondDonors>
4755 3
4756
4757 > <HydrogenBondAcceptors>
4758 5
4759
4760 > <SLogP>
4761 3.16
4762
4763 > <SMR>
4764 106.65
4765
4766 > <TPSA>
4767 94.83
4768
4769 > <Fsp3Carbons>
4770 0.73
4771
4772 > <Sp3Carbons>
4773 16
4774
4775 > <MolecularComplexity>
4776 50
4777
4778 $$$$
4779 Cyprenorphine
4780 NPC 12051113412D
4781
4782 32 38 0 0 0 0 999 V2000
4783 -0.5972 -0.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4784 -0.2364 0.5171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4785 -0.3103 -1.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4786 -1.4211 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4787 -0.9068 0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4788 -0.6796 1.2132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4789 0.9000 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4790 0.6388 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4791 0.7568 -1.1498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4792 -1.0915 -1.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4793 -1.7934 -0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4794 -1.8758 0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4795 0.3234 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4796 -0.1852 1.7275 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
4797 -1.5007 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4798 1.3119 -0.4018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4799 0.3626 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4800 1.0507 -1.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4801 -2.6372 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4802 -2.6998 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4803 0.5592 2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4804 2.0395 -0.3950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4805 0.5706 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4806 -3.0890 -0.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4807 -2.9980 -1.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4808 1.3376 2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4809 2.1247 -1.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4810 2.8634 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4811 2.2668 0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4812 2.0707 1.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4813 2.0195 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4814 -0.0968 -1.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4815 1 2 1 0 0 0 0
4816 1 3 1 0 0 0 0
4817 1 4 1 0 0 0 0
4818 1 5 1 1 0 0 0
4819 2 6 1 0 0 0 0
4820 2 7 1 0 0 0 0
4821 2 8 1 6 0 0 0
4822 3 9 1 0 0 0 0
4823 3 10 1 0 0 0 0
4824 4 11 2 0 0 0 0
4825 4 12 1 0 0 0 0
4826 5 13 1 0 0 0 0
4827 6 14 1 1 0 0 0
4828 6 15 1 0 0 0 0
4829 7 16 1 0 0 0 0
4830 8 17 2 0 0 0 0
4831 9 18 1 0 0 0 0
4832 11 19 1 0 0 0 0
4833 12 20 2 0 0 0 0
4834 14 21 1 0 0 0 0
4835 16 22 1 6 0 0 0
4836 18 23 1 0 0 0 0
4837 19 24 2 0 0 0 0
4838 19 25 1 0 0 0 0
4839 21 26 1 0 0 0 0
4840 22 27 1 0 0 0 0
4841 22 28 1 0 0 0 0
4842 22 29 1 0 0 0 0
4843 26 30 1 0 0 0 0
4844 26 31 1 0 0 0 0
4845 9 16 1 0 0 0 0
4846 9 17 1 6 0 0 0
4847 10 11 1 0 0 0 0
4848 12 15 1 0 0 0 0
4849 13 14 1 0 0 0 0
4850 20 24 1 0 0 0 0
4851 30 31 1 0 0 0 0
4852 3 32 1 1 0 0 0
4853 M END
4854 > <Name>
4855 Cyprenorphine
4856
4857 > <MolecularFormula>
4858 C26H33NO4
4859
4860 > <MolecularWeight>
4861 423.54
4862
4863 > <ExactMass>
4864 423.2410
4865
4866 > <HeavyAtoms>
4867 31
4868
4869 > <Rings>
4870 8
4871
4872 > <AromaticRings>
4873 1
4874
4875 > <MolecularVolume>
4876 392.74
4877
4878 > <RotatableBonds>
4879 4
4880
4881 > <HydrogenBondDonors>
4882 2
4883
4884 > <HydrogenBondAcceptors>
4885 5
4886
4887 > <SLogP>
4888 4.88
4889
4890 > <SMR>
4891 119.35
4892
4893 > <TPSA>
4894 64.23
4895
4896 > <Fsp3Carbons>
4897 0.69
4898
4899 > <Sp3Carbons>
4900 18
4901
4902 > <MolecularComplexity>
4903 64
4904
4905 $$$$
4906 Ornoprostil
4907 NPC 12051113412D
4908
4909 33 33 0 0 0 0 999 V2000
4910 3.6249 -2.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4911 4.4300 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4912 5.1433 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4913 5.8566 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4914 6.5699 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4915 7.2832 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4916 7.9965 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4917 8.7098 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4918 9.4231 -2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4919 4.4300 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4920 7.9965 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4921 4.5634 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4922 5.2578 -5.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4923 5.9886 -5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4924 6.6790 -5.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4925 7.4098 -5.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4926 8.1003 -5.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4927 8.8310 -5.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4928 9.5215 -5.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4929 5.2363 -6.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4930 6.6576 -6.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4931 3.7375 -5.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4932 2.5927 -4.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4933 3.3856 -4.5767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4934 3.4123 -3.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4935 2.6326 -3.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4936 2.1301 -4.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4937 2.3130 -5.5853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4938 2.3999 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4939 4.2092 -3.5376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4940 1.7677 -4.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4941 5.2578 -4.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4942 6.6790 -4.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4943 7 8 1 0 0 0 0
4944 15 16 1 0 0 0 0
4945 16 17 1 0 0 0 0
4946 8 9 1 0 0 0 0
4947 17 18 1 0 0 0 0
4948 4 5 1 0 0 0 0
4949 18 19 1 0 0 0 0
4950 12 22 2 0 0 0 0
4951 2 10 2 0 0 0 0
4952 13 20 1 6 0 0 0
4953 2 3 1 0 0 0 0
4954 15 21 1 6 0 0 0
4955 7 11 2 0 0 0 0
4956 23 24 1 0 0 0 0
4957 5 6 1 0 0 0 0
4958 1 2 1 0 0 0 0
4959 12 13 1 0 0 0 0
4960 6 7 1 0 0 0 0
4961 13 14 1 0 0 0 0
4962 24 25 1 0 0 0 0
4963 25 26 1 0 0 0 0
4964 26 27 1 0 0 0 0
4965 27 23 1 0 0 0 0
4966 25 1 1 6 0 0 0
4967 24 22 1 1 0 0 0
4968 3 4 1 0 0 0 0
4969 23 28 1 6 0 0 0
4970 14 15 1 0 0 0 0
4971 26 29 2 0 0 0 0
4972 25 30 1 1 0 0 0
4973 23 31 1 1 0 0 0
4974 13 32 1 1 0 0 0
4975 15 33 1 1 0 0 0
4976 M END
4977 > <Name>
4978 Ornoprostil
4979
4980 > <MolecularFormula>
4981 C23H38O6
4982
4983 > <MolecularWeight>
4984 410.54
4985
4986 > <ExactMass>
4987 410.2668
4988
4989 > <HeavyAtoms>
4990 29
4991
4992 > <Rings>
4993 1
4994
4995 > <AromaticRings>
4996 0
4997
4998 > <MolecularVolume>
4999 436.28
5000
5001 > <RotatableBonds>
5002 15
5003
5004 > <HydrogenBondDonors>
5005 2
5006
5007 > <HydrogenBondAcceptors>
5008 6
5009
5010 > <SLogP>
5011 3.95
5012
5013 > <SMR>
5014 112.20
5015
5016 > <TPSA>
5017 100.90
5018
5019 > <Fsp3Carbons>
5020 0.78
5021
5022 > <Sp3Carbons>
5023 18
5024
5025 > <MolecularComplexity>
5026 41
5027
5028 $$$$
5029 Niperotidine
5030 NPC 12051113412D
5031
5032 30 32 0 0 0 0 999 V2000
5033 -0.5737 -4.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5034 0.2468 -4.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5035 0.5823 -3.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5036 0.7317 -4.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5037 1.5522 -4.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5038 1.9647 -3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5039 2.7716 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5040 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5041 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5042 4.2868 -4.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5043 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5044 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5045 6.4302 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5046 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5047 7.8592 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5048 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5049 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5050 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5051 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5052 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5053 11.3302 -6.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5054 10.9946 -7.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5055 10.1741 -7.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5056 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5057 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5058 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5059 6.4612 -3.6630 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5060 5.7193 -4.0239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5061 6.5195 -2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5062 2.1042 -5.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5063 1 2 1 0 0 0 0
5064 2 3 1 0 0 0 0
5065 2 4 1 0 0 0 0
5066 4 5 1 0 0 0 0
5067 5 6 2 0 0 0 0
5068 6 7 1 0 0 0 0
5069 7 8 2 0 0 0 0
5070 8 9 1 0 0 0 0
5071 9 10 1 0 0 0 0
5072 10 11 1 0 0 0 0
5073 11 12 1 0 0 0 0
5074 12 13 1 0 0 0 0
5075 13 14 1 0 0 0 0
5076 14 15 1 0 0 0 0
5077 15 16 1 0 0 0 0
5078 16 17 1 0 0 0 0
5079 17 18 2 0 0 0 0
5080 18 19 1 0 0 0 0
5081 19 20 2 0 0 0 0
5082 20 21 1 0 0 0 0
5083 21 22 1 0 0 0 0
5084 22 23 1 0 0 0 0
5085 23 24 1 0 0 0 0
5086 20 24 1 0 0 0 0
5087 24 25 2 0 0 0 0
5088 17 25 1 0 0 0 0
5089 14 26 2 0 0 0 0
5090 26 27 1 0 0 0 0
5091 27 28 1 0 0 0 0
5092 27 29 2 0 0 0 0
5093 8 30 1 0 0 0 0
5094 5 30 1 0 0 0 0
5095 M CHG 2 27 1 28 -1
5096 M END
5097 > <Name>
5098 Niperotidine
5099
5100 > <MolecularFormula>
5101 C20H26N4O5S
5102
5103 > <MolecularWeight>
5104 434.51
5105
5106 > <ExactMass>
5107 434.1624
5108
5109 > <HeavyAtoms>
5110 30
5111
5112 > <Rings>
5113 3
5114
5115 > <AromaticRings>
5116 2
5117
5118 > <MolecularVolume>
5119 383.66
5120
5121 > <RotatableBonds>
5122 12
5123
5124 > <HydrogenBondDonors>
5125 2
5126
5127 > <HydrogenBondAcceptors>
5128 9
5129
5130 > <SLogP>
5131 3.33
5132
5133 > <SMR>
5134 115.73
5135
5136 > <TPSA>
5137 106.18
5138
5139 > <Fsp3Carbons>
5140 0.40
5141
5142 > <Sp3Carbons>
5143 8
5144
5145 > <MolecularComplexity>
5146 80
5147
5148 $$$$
5149 Lopinavir
5150 NPC 12051113412D
5151
5152 46 49 0 0 0 0 999 V2000
5153 0.8785 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5154 1.7035 2.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5155 2.1160 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5156 1.7035 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5157 0.8785 3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5158 0.4660 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5159 -3.8209 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5160 -3.8209 4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5161 -3.1064 5.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5162 -2.3919 4.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5163 -2.3919 3.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5164 -3.1064 3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5165 -3.1064 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5166 -1.6775 3.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5167 -1.6775 5.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5168 -1.6775 2.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5169 -0.9630 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5170 -0.2485 2.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5171 -0.9630 1.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5172 -0.2485 1.0043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5173 -0.2485 0.1793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5174 0.4660 -0.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5175 0.4660 -1.0582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5176 1.1804 -1.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5177 1.1804 -2.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5178 1.8949 -2.7082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5179 1.8949 -3.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5180 0.4660 1.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5181 -0.9630 -0.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5182 -0.2485 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5183 0.4660 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5184 1.1804 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5185 1.1804 -4.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5186 1.8949 -5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5187 2.6094 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5188 3.3238 -3.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5189 2.6094 -4.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5190 2.6094 -2.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5191 2.6094 -1.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5192 3.3238 -2.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5193 -1.4860 -2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5194 -1.8985 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5195 -1.4860 -3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5196 -0.6610 -3.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5197 -0.2485 -2.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5198 -0.6610 -2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5199 22 23 1 0 0 0 0
5200 11 12 2 0 0 0 0
5201 23 24 1 0 0 0 0
5202 12 7 1 0 0 0 0
5203 24 25 1 0 0 0 0
5204 6 1 1 0 0 0 0
5205 26 25 1 6 0 0 0
5206 12 13 1 0 0 0 0
5207 26 27 1 0 0 0 0
5208 1 2 2 0 0 0 0
5209 20 28 1 1 0 0 0
5210 11 14 1 0 0 0 0
5211 21 29 1 6 0 0 0
5212 3 4 2 0 0 0 0
5213 23 30 1 1 0 0 0
5214 10 15 1 0 0 0 0
5215 25 31 2 0 0 0 0
5216 27 32 1 0 0 0 0
5217 7 8 2 0 0 0 0
5218 14 16 1 0 0 0 0
5219 16 17 1 0 0 0 0
5220 27 35 1 0 0 0 0
5221 32 33 1 0 0 0 0
5222 33 34 1 0 0 0 0
5223 34 37 1 0 0 0 0
5224 37 35 1 0 0 0 0
5225 8 9 1 0 0 0 0
5226 35 36 2 0 0 0 0
5227 17 18 2 0 0 0 0
5228 4 5 1 0 0 0 0
5229 26 38 1 0 0 0 0
5230 17 19 1 0 0 0 0
5231 38 39 1 0 0 0 0
5232 9 10 2 0 0 0 0
5233 38 40 1 6 0 0 0
5234 1 28 1 0 0 0 0
5235 19 20 1 0 0 0 0
5236 2 3 1 0 0 0 0
5237 41 42 2 0 0 0 0
5238 20 21 1 0 0 0 0
5239 42 43 1 0 0 0 0
5240 10 11 1 0 0 0 0
5241 43 44 2 0 0 0 0
5242 21 22 1 0 0 0 0
5243 44 45 1 0 0 0 0
5244 5 6 2 0 0 0 0
5245 45 46 2 0 0 0 0
5246 46 41 1 0 0 0 0
5247 30 46 1 0 0 0 0
5248 M END
5249 > <Name>
5250 Lopinavir
5251
5252 > <MolecularFormula>
5253 C37H48N4O5
5254
5255 > <MolecularWeight>
5256 628.80
5257
5258 > <ExactMass>
5259 628.3625
5260
5261 > <HeavyAtoms>
5262 46
5263
5264 > <Rings>
5265 4
5266
5267 > <AromaticRings>
5268 3
5269
5270 > <MolecularVolume>
5271 622.79
5272
5273 > <RotatableBonds>
5274 15
5275
5276 > <HydrogenBondDonors>
5277 4
5278
5279 > <HydrogenBondAcceptors>
5280 9
5281
5282 > <SLogP>
5283 6.33
5284
5285 > <SMR>
5286 183.05
5287
5288 > <TPSA>
5289 120.00
5290
5291 > <Fsp3Carbons>
5292 0.43
5293
5294 > <Sp3Carbons>
5295 16
5296
5297 > <MolecularComplexity>
5298 71
5299
5300 $$$$
5301 Temurtide
5302 NPC 12051113412D
5303
5304 39 39 0 0 0 0 999 V2000
5305 4.1430 -3.5503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5306 4.9651 -3.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5307 3.7646 -2.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5308 3.4670 -4.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5309 5.4169 -2.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5310 5.5886 -4.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5311 4.2086 -2.1259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5312 2.7663 -2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5313 3.4713 -7.1945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5314 5.0347 -2.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5315 6.2546 -2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5316 6.4379 -4.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5317 3.7475 -1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5318 4.1893 -7.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5319 2.8189 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5320 7.2254 -4.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5321 6.4340 -5.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5322 3.9157 -0.8204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5323 4.9034 -7.1945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5324 4.1854 -8.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5325 5.6176 -7.6037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5326 6.3317 -7.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5327 5.6176 -8.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5328 7.0459 -7.5959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5329 6.3279 -6.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5330 6.3356 -8.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5331 4.9034 -8.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5332 7.7639 -7.1867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5333 8.4781 -7.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5334 7.7601 -6.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5335 9.1883 -7.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5336 8.4703 -5.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5337 7.0382 -5.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5338 9.9025 -7.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5339 9.9025 -8.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5340 10.6167 -7.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5341 4.0547 -6.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5342 5.0342 -8.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5343 6.3321 -8.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5344 1 2 1 0 0 0 0
5345 1 3 1 0 0 0 0
5346 1 4 1 1 0 0 0
5347 2 5 1 0 0 0 0
5348 2 6 1 6 0 0 0
5349 3 7 1 0 0 0 0
5350 3 8 1 6 0 0 0
5351 4 9 1 0 0 0 0
5352 5 10 1 0 0 0 0
5353 5 11 1 0 0 0 0
5354 6 12 1 0 0 0 0
5355 7 13 1 1 0 0 0
5356 9 14 1 0 0 0 0
5357 9 15 1 0 0 0 0
5358 12 16 1 0 0 0 0
5359 12 17 2 0 0 0 0
5360 13 18 1 0 0 0 0
5361 14 19 1 0 0 0 0
5362 14 20 2 0 0 0 0
5363 19 21 1 0 0 0 0
5364 21 22 1 0 0 0 0
5365 21 23 1 0 0 0 0
5366 22 24 1 0 0 0 0
5367 22 25 2 0 0 0 0
5368 23 26 1 0 0 0 0
5369 23 27 1 6 0 0 0
5370 24 28 1 0 0 0 0
5371 28 29 1 0 0 0 0
5372 28 30 1 1 0 0 0
5373 29 31 1 0 0 0 0
5374 30 32 1 0 0 0 0
5375 30 33 2 0 0 0 0
5376 31 34 1 0 0 0 0
5377 34 35 1 0 0 0 0
5378 34 36 2 0 0 0 0
5379 7 10 1 0 0 0 0
5380 9 37 1 6 0 0 0
5381 21 38 1 1 0 0 0
5382 23 39 1 1 0 0 0
5383 M END
5384 > <Name>
5385 Temurtide
5386
5387 > <MolecularFormula>
5388 C20H34N4O12
5389
5390 > <MolecularWeight>
5391 522.50
5392
5393 > <ExactMass>
5394 522.2173
5395
5396 > <HeavyAtoms>
5397 36
5398
5399 > <Rings>
5400 1
5401
5402 > <AromaticRings>
5403 0
5404
5405 > <MolecularVolume>
5406 478.48
5407
5408 > <RotatableBonds>
5409 13
5410
5411 > <HydrogenBondDonors>
5412 9
5413
5414 > <HydrogenBondAcceptors>
5415 16
5416
5417 > <SLogP>
5418 -2.10
5419
5420 > <SMR>
5421 122.62
5422
5423 > <TPSA>
5424 269.14
5425
5426 > <Fsp3Carbons>
5427 0.75
5428
5429 > <Sp3Carbons>
5430 15
5431
5432 > <MolecularComplexity>
5433 58
5434
5435 $$$$
5436 Tirofiban
5437 NPC 12051113412D
5438
5439 30 31 0 0 1 0 999 V2000
5440 1.4528 -5.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5441 1.4528 -5.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5442 0.7383 -4.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5443 0.7383 -3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5444 0.0238 -3.4238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5445 0.4363 -2.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5446 -0.3887 -4.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5447 -0.6907 -3.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5448 -0.6907 -2.1863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5449 -1.4051 -1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5450 -1.4051 -0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5451 -0.6907 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5452 -0.6907 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5453 -1.4051 0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5454 -1.4051 1.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5455 -0.6907 1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5456 -0.6907 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5457 0.0238 3.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5458 0.0238 4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5459 0.7383 4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5460 1.4528 4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5461 2.1672 4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5462 2.1672 5.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5463 1.4528 5.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5464 0.7383 5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5465 -2.1196 0.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5466 -2.1196 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5467 0.0238 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5468 0.7383 -2.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5469 0.0238 -0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5470 1 2 1 0 0 0 0
5471 2 3 1 0 0 0 0
5472 3 4 1 0 0 0 0
5473 4 5 1 0 0 0 0
5474 5 6 2 0 0 0 0
5475 5 7 2 0 0 0 0
5476 5 8 1 0 0 0 0
5477 9 8 1 1 0 0 0
5478 9 10 1 0 0 0 0
5479 10 11 1 0 0 0 0
5480 11 12 1 0 0 0 0
5481 12 13 2 0 0 0 0
5482 13 14 1 0 0 0 0
5483 14 15 1 0 0 0 0
5484 15 16 1 0 0 0 0
5485 16 17 1 0 0 0 0
5486 17 18 1 0 0 0 0
5487 18 19 1 0 0 0 0
5488 19 20 1 0 0 0 0
5489 20 21 1 0 0 0 0
5490 21 22 1 0 0 0 0
5491 22 23 1 0 0 0 0
5492 23 24 1 0 0 0 0
5493 24 25 1 0 0 0 0
5494 20 25 1 0 0 0 0
5495 14 26 2 0 0 0 0
5496 26 27 1 0 0 0 0
5497 11 27 2 0 0 0 0
5498 9 28 1 0 0 0 0
5499 28 29 1 0 0 0 0
5500 28 30 2 0 0 0 0
5501 M END
5502 > <Name>
5503 Tirofiban
5504
5505 > <MolecularFormula>
5506 C22H36N2O5S
5507
5508 > <MolecularWeight>
5509 440.60
5510
5511 > <ExactMass>
5512 440.2345
5513
5514 > <HeavyAtoms>
5515 30
5516
5517 > <Rings>
5518 2
5519
5520 > <AromaticRings>
5521 1
5522
5523 > <MolecularVolume>
5524 427.44
5525
5526 > <RotatableBonds>
5527 13
5528
5529 > <HydrogenBondDonors>
5530 3
5531
5532 > <HydrogenBondAcceptors>
5533 7
5534
5535 > <SLogP>
5536 5.46
5537
5538 > <SMR>
5539 120.86
5540
5541 > <TPSA>
5542 104.73
5543
5544 > <Fsp3Carbons>
5545 0.68
5546
5547 > <Sp3Carbons>
5548 15
5549
5550 > <MolecularComplexity>
5551 79
5552
5553 $$$$
5554 Ridogrel
5555 NPC 12051113412D
5556
5557 26 27 0 0 0 0 999 V2000
5558 -0.6545 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5559 -1.3617 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5560 -0.6545 1.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5561 0.0615 -0.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5562 -1.3617 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5563 -2.0600 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5564 -1.3617 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5565 0.0615 1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5566 0.8917 0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5567 -2.0600 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5568 -2.7760 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5569 -1.3617 2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5570 0.0615 2.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5571 1.6077 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5572 -2.7760 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5573 -2.0600 -2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5574 -0.6545 2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5575 2.2928 0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5576 -2.9034 -2.1523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5577 -2.0600 -2.9780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5578 -1.2474 -2.1523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5579 3.0352 -0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5580 3.7423 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5581 4.2958 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5582 4.2958 -0.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5583 5.0161 0.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5584 1 2 1 0 0 0 0
5585 1 3 1 0 0 0 0
5586 1 4 2 0 0 0 0
5587 2 5 1 0 0 0 0
5588 2 6 2 0 0 0 0
5589 3 7 1 0 0 0 0
5590 3 8 2 0 0 0 0
5591 4 9 1 0 0 0 0
5592 5 10 2 0 0 0 0
5593 6 11 1 0 0 0 0
5594 7 12 2 0 0 0 0
5595 8 13 1 0 0 0 0
5596 9 14 1 0 0 0 0
5597 10 15 1 0 0 0 0
5598 10 16 1 0 0 0 0
5599 12 17 1 0 0 0 0
5600 14 18 1 0 0 0 0
5601 16 19 1 0 0 0 0
5602 16 20 1 0 0 0 0
5603 16 21 1 0 0 0 0
5604 18 22 1 0 0 0 0
5605 22 23 1 0 0 0 0
5606 23 24 1 0 0 0 0
5607 24 25 1 0 0 0 0
5608 24 26 2 0 0 0 0
5609 11 15 2 0 0 0 0
5610 13 17 2 0 0 0 0
5611 M END
5612 > <Name>
5613 Ridogrel
5614
5615 > <MolecularFormula>
5616 C18H17F3N2O3
5617
5618 > <MolecularWeight>
5619 366.33
5620
5621 > <ExactMass>
5622 366.1191
5623
5624 > <HeavyAtoms>
5625 26
5626
5627 > <Rings>
5628 2
5629
5630 > <AromaticRings>
5631 2
5632
5633 > <MolecularVolume>
5634 318.90
5635
5636 > <RotatableBonds>
5637 9
5638
5639 > <HydrogenBondDonors>
5640 1
5641
5642 > <HydrogenBondAcceptors>
5643 5
5644
5645 > <SLogP>
5646 4.41
5647
5648 > <SMR>
5649 89.25
5650
5651 > <TPSA>
5652 71.78
5653
5654 > <Fsp3Carbons>
5655 0.28
5656
5657 > <Sp3Carbons>
5658 5
5659
5660 > <MolecularComplexity>
5661 56
5662
5663 $$$$
5664 Cloprostenol
5665 NPC 12051113412D
5666
5667 29 30 0 0 0 0 999 V2000
5668 1.8044 -1.6021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5669 2.5779 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5670 2.5434 -0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5671 1.7450 -0.2658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5672 1.2924 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5673 1.4543 0.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5674 1.5830 -2.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5675 3.2536 -0.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5676 3.9669 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5677 3.2911 -1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5678 4.0044 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5679 4.6802 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5680 4.6760 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5681 5.3852 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5682 6.0985 0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5683 6.8075 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5684 7.5208 0.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5685 6.8046 2.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5686 4.7177 -1.7144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5687 5.4310 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5688 6.1443 -1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5689 6.8583 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5690 7.5724 -1.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5691 8.2859 -1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5692 8.2837 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5693 7.5621 -0.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5694 6.8516 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5695 9.0023 -1.7047 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5696 4.7195 -2.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5697 1 7 1 6 0 0 0
5698 14 15 1 0 0 0 0
5699 2 3 1 0 0 0 0
5700 15 16 1 0 0 0 0
5701 3 8 1 6 0 0 0
5702 16 17 1 0 0 0 0
5703 3 4 1 0 0 0 0
5704 16 18 2 0 0 0 0
5705 8 9 1 0 0 0 0
5706 11 19 1 0 0 0 0
5707 4 5 1 0 0 0 0
5708 19 20 1 0 0 0 0
5709 2 10 1 0 0 0 0
5710 20 21 1 0 0 0 0
5711 5 1 1 0 0 0 0
5712 21 22 1 0 0 0 0
5713 10 11 2 0 0 0 0
5714 22 23 2 0 0 0 0
5715 1 2 1 0 0 0 0
5716 23 24 1 0 0 0 0
5717 9 12 2 0 0 0 0
5718 24 25 2 0 0 0 0
5719 4 6 1 6 0 0 0
5720 25 26 1 0 0 0 0
5721 12 13 1 0 0 0 0
5722 26 27 2 0 0 0 0
5723 27 22 1 0 0 0 0
5724 24 28 1 0 0 0 0
5725 13 14 1 0 0 0 0
5726 19 29 1 6 0 0 0
5727 M END
5728 > <Name>
5729 Cloprostenol
5730
5731 > <MolecularFormula>
5732 C22H29ClO6
5733
5734 > <MolecularWeight>
5735 424.92
5736
5737 > <ExactMass>
5738 424.1653
5739
5740 > <HeavyAtoms>
5741 29
5742
5743 > <Rings>
5744 2
5745
5746 > <AromaticRings>
5747 1
5748
5749 > <MolecularVolume>
5750 405.65
5751
5752 > <RotatableBonds>
5753 11
5754
5755 > <HydrogenBondDonors>
5756 4
5757
5758 > <HydrogenBondAcceptors>
5759 6
5760
5761 > <SLogP>
5762 4.34
5763
5764 > <SMR>
5765 112.97
5766
5767 > <TPSA>
5768 107.22
5769
5770 > <Fsp3Carbons>
5771 0.50
5772
5773 > <Sp3Carbons>
5774 11
5775
5776 > <MolecularComplexity>
5777 44
5778
5779 $$$$
5780 Fibracillin
5781 NPC 12051113412D
5782
5783 38 41 0 0 0 0 999 V2000
5784 4.1792 -3.1542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5785 4.1792 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5786 -3.6542 -4.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5787 -2.9417 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5788 -2.2250 -4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5789 -1.5130 -3.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5790 -1.5172 -3.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5791 -2.2393 -2.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5792 -2.9483 -3.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5793 -0.8083 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5794 -0.0958 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5795 0.6167 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5796 0.6125 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5797 -0.5125 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5798 0.3125 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5799 1.3292 -3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5800 2.0417 -2.7458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5801 2.7542 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5802 2.7500 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5803 3.4667 -2.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5804 2.0375 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5805 3.4625 -4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5806 5.0042 -3.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5807 5.0042 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5808 5.7888 -4.2341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5809 6.2737 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5810 5.0000 -2.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5811 6.1208 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5812 6.9423 -5.0649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5813 5.6333 -5.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5814 7.0291 -3.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5815 7.0337 -3.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5816 2.7522 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5817 2.7484 -0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5818 2.0313 -0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5819 1.3166 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5820 1.3239 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5821 5.7888 -2.8992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5822 8 9 2 0 0 0 0
5823 18 19 2 0 0 0 0
5824 9 4 1 0 0 0 0
5825 18 20 1 0 0 0 0
5826 1 20 1 1 0 0 0
5827 2 24 1 0 0 0 0
5828 17 21 1 6 0 0 0
5829 7 10 1 0 0 0 0
5830 2 22 2 0 0 0 0
5831 4 5 2 0 0 0 0
5832 10 11 1 0 0 0 0
5833 23 1 1 0 0 0 0
5834 11 12 1 0 0 0 0
5835 5 6 1 0 0 0 0
5836 12 13 2 0 0 0 0
5837 23 27 1 6 0 0 0
5838 25 28 1 6 0 0 0
5839 11 14 1 0 0 0 0
5840 28 29 1 0 0 0 0
5841 6 7 2 0 0 0 0
5842 28 30 2 0 0 0 0
5843 11 15 1 0 0 0 0
5844 26 31 1 0 0 0 0
5845 1 2 1 0 0 0 0
5846 26 32 1 0 0 0 0
5847 12 16 1 0 0 0 0
5848 21 33 2 0 0 0 0
5849 7 8 1 0 0 0 0
5850 33 34 1 0 0 0 0
5851 16 17 1 0 0 0 0
5852 34 35 2 0 0 0 0
5853 3 4 1 0 0 0 0
5854 35 36 1 0 0 0 0
5855 17 18 1 0 0 0 0
5856 36 37 2 0 0 0 0
5857 37 21 1 0 0 0 0
5858 38 23 1 0 0 0 0
5859 23 24 1 0 0 0 0
5860 24 25 1 0 0 0 0
5861 25 26 1 0 0 0 0
5862 38 26 1 0 0 0 0
5863 M END
5864 > <Name>
5865 Fibracillin
5866
5867 > <MolecularFormula>
5868 C26H28ClN3O6S
5869
5870 > <MolecularWeight>
5871 546.04
5872
5873 > <ExactMass>
5874 545.1387
5875
5876 > <HeavyAtoms>
5877 37
5878
5879 > <Rings>
5880 4
5881
5882 > <AromaticRings>
5883 2
5884
5885 > <MolecularVolume>
5886 480.18
5887
5888 > <RotatableBonds>
5889 8
5890
5891 > <HydrogenBondDonors>
5892 3
5893
5894 > <HydrogenBondAcceptors>
5895 9
5896
5897 > <SLogP>
5898 4.42
5899
5900 > <SMR>
5901 141.70
5902
5903 > <TPSA>
5904 125.04
5905
5906 > <Fsp3Carbons>
5907 0.38
5908
5909 > <Sp3Carbons>
5910 10
5911
5912 > <MolecularComplexity>
5913 70
5914
5915 $$$$
5916 Cisapride
5917 NPC 12051113412D
5918
5919 32 34 0 0 1 0 999 V2000
5920 -3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5921 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5922 -2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5923 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5924 -0.7145 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5925 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5926 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5927 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5928 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5929 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5930 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5931 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5932 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5933 5.0013 -3.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5934 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5935 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5936 -0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5937 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5938 -2.1434 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5939 -2.8579 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5940 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5941 -2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5942 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5943 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5944 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5945 -4.2868 -9.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5946 -5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5947 -5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5948 -5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5949 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5950 -4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5951 -3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5952 1 2 1 0 0 0 0
5953 3 2 1 1 0 0 0
5954 3 4 1 0 0 0 0
5955 4 5 1 0 0 0 0
5956 5 6 1 0 0 0 0
5957 6 7 1 0 0 0 0
5958 7 8 1 0 0 0 0
5959 8 9 1 0 0 0 0
5960 9 10 1 0 0 0 0
5961 10 11 2 0 0 0 0
5962 11 12 1 0 0 0 0
5963 12 13 2 0 0 0 0
5964 13 14 1 0 0 0 0
5965 13 15 1 0 0 0 0
5966 15 16 2 0 0 0 0
5967 10 16 1 0 0 0 0
5968 5 17 1 0 0 0 0
5969 17 18 1 0 0 0 0
5970 18 19 1 0 0 0 0
5971 3 19 1 0 0 0 0
5972 19 20 1 1 0 0 0
5973 20 21 1 0 0 0 0
5974 21 22 2 0 0 0 0
5975 21 23 1 0 0 0 0
5976 23 24 2 0 0 0 0
5977 24 25 1 0 0 0 0
5978 25 26 1 0 0 0 0
5979 25 27 2 0 0 0 0
5980 27 28 1 0 0 0 0
5981 27 29 1 0 0 0 0
5982 29 30 2 0 0 0 0
5983 23 30 1 0 0 0 0
5984 30 31 1 0 0 0 0
5985 31 32 1 0 0 0 0
5986 M END
5987 > <Name>
5988 Cisapride
5989
5990 > <MolecularFormula>
5991 C23H29ClFN3O4
5992
5993 > <MolecularWeight>
5994 465.95
5995
5996 > <ExactMass>
5997 465.1831
5998
5999 > <HeavyAtoms>
6000 32
6001
6002 > <Rings>
6003 3
6004
6005 > <AromaticRings>
6006 2
6007
6008 > <MolecularVolume>
6009 418.54
6010
6011 > <RotatableBonds>
6012 9
6013
6014 > <HydrogenBondDonors>
6015 2
6016
6017 > <HydrogenBondAcceptors>
6018 7
6019
6020 > <SLogP>
6021 5.07
6022
6023 > <SMR>
6024 125.02
6025
6026 > <TPSA>
6027 86.05
6028
6029 > <Fsp3Carbons>
6030 0.43
6031
6032 > <Sp3Carbons>
6033 10
6034
6035 > <MolecularComplexity>
6036 74
6037
6038 $$$$
6039 Mergocriptine
6040 NPC 12051113412D
6041
6042 47 53 0 0 0 0 999 V2000
6043 1.8364 1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6044 1.8364 1.9255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6045 1.0135 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6046 2.5620 0.6202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6047 2.5620 2.3593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6048 1.0135 2.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6049 1.8364 2.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6050 0.5432 1.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6051 0.6040 0.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6052 3.3281 1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6053 3.1457 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6054 3.3281 1.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6055 2.7525 3.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6056 -0.6689 1.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6057 -0.0283 2.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6058 3.9687 0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6059 3.1457 -1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6060 3.9687 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6061 3.5916 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6062 -1.5566 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6063 -1.2648 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6064 0.6242 3.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6065 2.4404 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6066 4.0132 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6067 -1.5364 -0.1013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6068 -2.2863 1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6069 -2.2174 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6070 -0.8512 -0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6071 -2.2174 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6072 -0.8512 -1.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6073 -2.9025 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6074 -1.5364 -1.6539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6075 -0.0283 -1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6076 -2.9025 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6077 -3.5794 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6078 -1.5364 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6079 -2.2174 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6080 -3.5794 -2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6081 -4.2604 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6082 -2.5376 -3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6083 -3.3200 -3.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6084 -4.2604 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6085 -1.9621 -4.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6086 2.2255 -0.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6087 2.6512 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6088 -0.7337 0.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6089 -0.7742 -2.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6090 1 2 1 0 0 0 0
6091 1 3 1 0 0 0 0
6092 1 4 1 0 0 0 0
6093 2 5 1 0 0 0 0
6094 2 6 1 0 0 0 0
6095 2 7 1 6 0 0 0
6096 3 8 1 0 0 0 0
6097 3 9 2 0 0 0 0
6098 4 10 1 0 0 0 0
6099 4 11 1 6 0 0 0
6100 5 12 1 0 0 0 0
6101 5 13 1 0 0 0 0
6102 8 14 1 6 0 0 0
6103 8 15 1 1 0 0 0
6104 10 16 2 0 0 0 0
6105 11 17 1 0 0 0 0
6106 12 18 1 0 0 0 0
6107 13 19 1 0 0 0 0
6108 14 20 1 0 0 0 0
6109 15 21 1 0 0 0 0
6110 15 22 1 0 0 0 0
6111 17 23 1 0 0 0 0
6112 17 24 1 0 0 0 0
6113 25 20 1 1 0 0 0
6114 20 26 2 0 0 0 0
6115 25 27 1 0 0 0 0
6116 25 28 1 0 0 0 0
6117 27 29 2 0 0 0 0
6118 28 30 1 0 0 0 0
6119 29 31 1 0 0 0 0
6120 29 32 1 0 0 0 0
6121 30 33 1 0 0 0 0
6122 31 34 2 0 0 0 0
6123 31 35 1 0 0 0 0
6124 32 36 1 0 0 0 0
6125 34 37 1 0 0 0 0
6126 34 38 1 0 0 0 0
6127 35 39 2 0 0 0 0
6128 37 40 2 0 0 0 0
6129 38 41 1 0 0 0 0
6130 38 42 2 0 0 0 0
6131 40 43 1 0 0 0 0
6132 6 8 1 0 0 0 0
6133 10 12 1 0 0 0 0
6134 18 19 1 0 0 0 0
6135 30 32 1 0 0 0 0
6136 36 37 1 0 0 0 0
6137 39 42 1 0 0 0 0
6138 40 41 1 0 0 0 0
6139 4 44 1 1 0 0 0
6140 5 45 1 1 0 0 0
6141 25 46 1 6 0 0 0
6142 32 47 1 1 0 0 0
6143 M END
6144 > <Name>
6145 Mergocriptine
6146
6147 > <MolecularFormula>
6148 C33H43N5O5
6149
6150 > <MolecularWeight>
6151 589.73
6152
6153 > <ExactMass>
6154 589.3264
6155
6156 > <HeavyAtoms>
6157 43
6158
6159 > <Rings>
6160 7
6161
6162 > <AromaticRings>
6163 1
6164
6165 > <MolecularVolume>
6166 559.87
6167
6168 > <RotatableBonds>
6169 5
6170
6171 > <HydrogenBondDonors>
6172 3
6173
6174 > <HydrogenBondAcceptors>
6175 10
6176
6177 > <SLogP>
6178 4.95
6179
6180 > <SMR>
6181 165.27
6182
6183 > <TPSA>
6184 116.52
6185
6186 > <Fsp3Carbons>
6187 0.61
6188
6189 > <Sp3Carbons>
6190 20
6191
6192 > <MolecularComplexity>
6193 79
6194
6195 $$$$
6196 Silicristin
6197 NPC 12051113412D
6198
6199 35 39 0 0 0 0 999 V2000
6200 3.8185 0.2076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6201 3.8185 -0.6174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6202 4.5329 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6203 5.2474 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6204 5.2474 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6205 4.5329 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6206 5.9619 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6207 6.6764 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6208 6.6764 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6209 5.9619 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6210 4.5329 -1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6211 7.3909 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6212 5.9619 -1.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6213 3.1040 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6214 0.8904 1.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6215 0.4054 1.0326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6216 0.8904 0.3652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6217 1.6750 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6218 1.6750 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6219 2.3895 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6220 3.1040 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6221 3.1040 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6222 2.3895 1.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6223 0.6355 -0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6224 1.1875 -1.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6225 -0.4196 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6226 -0.8321 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6227 -1.6571 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6228 -2.0696 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6229 -1.6571 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6230 -0.8321 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6231 -2.0696 -0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6232 -2.8946 -0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6233 -2.8946 1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6234 2.3895 2.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6235 1 2 1 0 0 0 0
6236 2 3 1 0 0 0 0
6237 3 4 1 0 0 0 0
6238 4 5 1 0 0 0 0
6239 5 6 1 0 0 0 0
6240 1 6 1 0 0 0 0
6241 7 8 1 0 0 0 0
6242 8 9 2 0 0 0 0
6243 9 10 1 0 0 0 0
6244 4 10 2 0 0 0 0
6245 5 7 2 0 0 0 0
6246 3 11 2 0 0 0 0
6247 8 12 1 0 0 0 0
6248 10 13 1 0 0 0 0
6249 2 14 1 6 0 0 0
6250 15 16 1 0 0 0 0
6251 16 17 1 0 0 0 0
6252 17 18 1 0 0 0 0
6253 18 19 1 0 0 0 0
6254 15 19 1 0 0 0 0
6255 20 21 1 0 0 0 0
6256 21 22 2 0 0 0 0
6257 22 23 1 0 0 0 0
6258 19 23 2 0 0 0 0
6259 18 20 2 0 0 0 0
6260 24 25 1 0 0 0 0
6261 17 24 1 1 0 0 0
6262 26 27 1 0 0 0 0
6263 27 28 2 0 0 0 0
6264 28 29 1 0 0 0 0
6265 29 30 2 0 0 0 0
6266 30 31 1 0 0 0 0
6267 26 31 2 0 0 0 0
6268 32 33 1 0 0 0 0
6269 28 32 1 0 0 0 0
6270 29 34 1 0 0 0 0
6271 16 26 1 6 0 0 0
6272 23 35 1 0 0 0 0
6273 1 21 1 1 0 0 0
6274 M END
6275 > <Name>
6276 Silicristin
6277
6278 > <MolecularFormula>
6279 C25H22O10
6280
6281 > <MolecularWeight>
6282 482.44
6283
6284 > <ExactMass>
6285 482.1213
6286
6287 > <HeavyAtoms>
6288 35
6289
6290 > <Rings>
6291 5
6292
6293 > <AromaticRings>
6294 3
6295
6296 > <MolecularVolume>
6297 408.06
6298
6299 > <RotatableBonds>
6300 4
6301
6302 > <HydrogenBondDonors>
6303 6
6304
6305 > <HydrogenBondAcceptors>
6306 10
6307
6308 > <SLogP>
6309 2.98
6310
6311 > <SMR>
6312 120.44
6313
6314 > <TPSA>
6315 170.28
6316
6317 > <Fsp3Carbons>
6318 0.24
6319
6320 > <Sp3Carbons>
6321 6
6322
6323 > <MolecularComplexity>
6324 49
6325
6326 $$$$
6327 Nicodicodine
6328 NPC 12051113412D
6329
6330 32 37 0 0 0 0 999 V2000
6331 5.4807 -0.5187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6332 5.4796 -1.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6333 6.1955 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6334 6.9130 -1.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6335 6.9102 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6336 6.1937 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6337 1.2211 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6338 1.2199 -3.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6339 1.9359 -4.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6340 2.6531 -3.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6341 1.9341 -2.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6342 2.6493 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6343 2.6427 -1.3544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6344 1.9276 -1.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6345 3.3583 -1.7645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6346 3.3544 -2.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6347 4.0602 -2.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6348 4.7748 -2.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6349 4.7787 -1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6350 4.0681 -1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6351 1.9278 -5.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6352 3.6258 -3.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6353 2.6369 -2.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6354 4.0637 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6355 2.6369 -0.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6356 3.2796 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6357 1.9458 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6358 2.6411 -5.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6359 5.4865 -3.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6360 6.2001 -2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6361 6.9179 -2.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6362 2.8666 -4.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6363 15 16 1 0 0 0 0
6364 3 4 2 0 0 0 0
6365 7 8 2 0 0 0 0
6366 8 9 1 0 0 0 0
6367 4 5 1 0 0 0 0
6368 9 10 2 0 0 0 0
6369 15 20 1 0 0 0 0
6370 16 17 1 0 0 0 0
6371 17 18 1 0 0 0 0
6372 18 19 1 0 0 0 0
6373 19 20 1 0 0 0 0
6374 10 12 1 0 0 0 0
6375 9 21 1 0 0 0 0
6376 11 7 1 0 0 0 0
6377 10 22 1 0 0 0 0
6378 17 22 1 6 0 0 0
6379 11 12 2 0 0 0 0
6380 15 23 1 1 0 0 0
6381 2 3 1 0 0 0 0
6382 16 24 1 1 0 0 0
6383 5 6 2 0 0 0 0
6384 13 25 1 1 0 0 0
6385 6 1 1 0 0 0 0
6386 25 26 1 1 0 0 0
6387 26 24 1 1 0 0 0
6388 1 2 2 0 0 0 0
6389 25 27 1 0 0 0 0
6390 11 14 1 0 0 0 0
6391 21 28 1 0 0 0 0
6392 12 16 1 0 0 0 0
6393 18 29 1 6 0 0 0
6394 15 13 1 0 0 0 0
6395 29 30 1 0 0 0 0
6396 13 14 1 0 0 0 0
6397 30 31 2 0 0 0 0
6398 30 3 1 0 0 0 0
6399 10 32 1 1 0 0 0
6400 M END
6401 > <Name>
6402 Nicodicodine
6403
6404 > <MolecularFormula>
6405 C24H27N2O4
6406
6407 > <MolecularWeight>
6408 407.48
6409
6410 > <ExactMass>
6411 407.1971
6412
6413 > <HeavyAtoms>
6414 30
6415
6416 > <Rings>
6417 6
6418
6419 > <AromaticRings>
6420 1
6421
6422 > <MolecularVolume>
6423 378.70
6424
6425 > <RotatableBonds>
6426 4
6427
6428 > <HydrogenBondDonors>
6429 0
6430
6431 > <HydrogenBondAcceptors>
6432 6
6433
6434 > <SLogP>
6435 4.50
6436
6437 > <SMR>
6438 112.41
6439
6440 > <TPSA>
6441 62.96
6442
6443 > <Fsp3Carbons>
6444 0.50
6445
6446 > <Sp3Carbons>
6447 12
6448
6449 > <MolecularComplexity>
6450 64
6451
6452 $$$$
6453 Apadenoson
6454 NPC 12051113412D
6455
6456 35 38 0 0 0 0 999 V2000
6457 6.4230 0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6458 7.1374 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6459 7.1374 0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6460 8.5663 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6461 5.7085 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6462 4.9116 -1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6463 4.3282 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6464 3.5313 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6465 2.9480 -0.0749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6466 3.3605 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6467 2.9480 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6468 2.1230 1.3540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6469 1.7145 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6470 2.1230 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6471 1.7145 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6472 0.4771 2.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6473 5.7085 0.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6474 6.4230 -1.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6475 8.5663 0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6476 7.8519 -1.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6477 6.4091 1.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6478 2.1230 2.7754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6479 0.8896 2.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6480 8.5662 -2.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6481 7.8987 -2.8407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6482 8.1537 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6483 8.9787 -3.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6484 9.2336 -2.8407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6485 10.0182 -2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6486 10.1898 -1.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6487 10.6313 -3.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6488 10.4598 -3.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6489 11.0729 -4.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6490 7.6687 -4.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6491 9.4636 -4.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6492 1 17 1 0 0 0 0
6493 1 3 2 0 0 0 0
6494 17 5 2 0 0 0 0
6495 5 18 1 0 0 0 0
6496 18 2 2 0 0 0 0
6497 20 2 1 0 0 0 0
6498 2 3 1 0 0 0 0
6499 3 19 1 0 0 0 0
6500 20 4 1 0 0 0 0
6501 19 4 2 0 0 0 0
6502 1 21 1 0 0 0 0
6503 5 6 1 0 0 0 0
6504 6 7 3 0 0 0 0
6505 7 8 1 0 0 0 0
6506 9 8 1 6 0 0 0
6507 14 9 1 0 0 0 0
6508 9 10 1 0 0 0 0
6509 10 11 1 0 0 0 0
6510 11 12 1 0 0 0 0
6511 12 13 1 0 0 0 0
6512 13 14 1 0 0 0 0
6513 12 15 1 1 0 0 0
6514 15 23 1 0 0 0 0
6515 15 22 2 0 0 0 0
6516 23 16 1 0 0 0 0
6517 24 25 1 0 0 0 0
6518 25 26 1 1 0 0 0
6519 26 27 1 1 0 0 0
6520 27 28 1 1 0 0 0
6521 24 28 1 0 0 0 0
6522 20 25 1 0 0 0 0
6523 28 29 1 0 0 0 0
6524 29 30 2 0 0 0 0
6525 29 31 1 0 0 0 0
6526 31 32 1 0 0 0 0
6527 32 33 1 0 0 0 0
6528 26 34 1 0 0 0 0
6529 27 35 1 0 0 0 0
6530 M END
6531 > <Name>
6532 Apadenoson
6533
6534 > <MolecularFormula>
6535 C23H30N6O6
6536
6537 > <MolecularWeight>
6538 486.52
6539
6540 > <ExactMass>
6541 486.2227
6542
6543 > <HeavyAtoms>
6544 35
6545
6546 > <Rings>
6547 4
6548
6549 > <AromaticRings>
6550 2
6551
6552 > <MolecularVolume>
6553 432.84
6554
6555 > <RotatableBonds>
6556 6
6557
6558 > <HydrogenBondDonors>
6559 4
6560
6561 > <HydrogenBondAcceptors>
6562 12
6563
6564 > <SLogP>
6565 1.03
6566
6567 > <SMR>
6568 125.33
6569
6570 > <TPSA>
6571 176.78
6572
6573 > <Fsp3Carbons>
6574 0.61
6575
6576 > <Sp3Carbons>
6577 14
6578
6579 > <MolecularComplexity>
6580 81
6581
6582 $$$$
6583 Nitracrine
6584 NPC 12051113412D
6585
6586 24 26 0 0 0 0 999 V2000
6587 -3.1664 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6588 -3.1797 0.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6589 -3.9007 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6590 -2.4719 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6591 -1.7509 0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6592 -1.0432 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6593 -0.3222 0.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6594 0.3856 -0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6595 0.3723 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6596 -0.3487 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6597 -0.3620 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6598 0.3458 -2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6599 1.0668 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6600 1.0800 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6601 1.8011 -0.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6602 1.8143 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6603 2.5353 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6604 2.5486 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6605 1.8409 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6606 1.1199 1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6607 0.4121 1.5576 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6608 -0.3089 1.1567 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6609 0.4254 2.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6610 1.1066 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6611 1 2 1 0 0 0 0
6612 2 3 1 0 0 0 0
6613 2 4 1 0 0 0 0
6614 4 5 1 0 0 0 0
6615 5 6 1 0 0 0 0
6616 6 7 1 0 0 0 0
6617 7 8 1 0 0 0 0
6618 8 9 1 0 0 0 0
6619 9 10 2 0 0 0 0
6620 10 11 1 0 0 0 0
6621 11 12 2 0 0 0 0
6622 12 13 1 0 0 0 0
6623 13 14 2 0 0 0 0
6624 9 14 1 0 0 0 0
6625 14 15 1 0 0 0 0
6626 15 16 2 0 0 0 0
6627 16 17 1 0 0 0 0
6628 17 18 2 0 0 0 0
6629 18 19 1 0 0 0 0
6630 19 20 2 0 0 0 0
6631 20 21 1 0 0 0 0
6632 21 22 1 0 0 0 0
6633 21 23 2 0 0 0 0
6634 20 24 1 0 0 0 0
6635 8 24 2 0 0 0 0
6636 16 24 1 0 0 0 0
6637 M CHG 2 21 1 22 -1
6638 M END
6639 > <Name>
6640 Nitracrine
6641
6642 > <MolecularFormula>
6643 C18H20N4O2
6644
6645 > <MolecularWeight>
6646 324.38
6647
6648 > <ExactMass>
6649 324.1586
6650
6651 > <HeavyAtoms>
6652 24
6653
6654 > <Rings>
6655 3
6656
6657 > <AromaticRings>
6658 3
6659
6660 > <MolecularVolume>
6661 290.64
6662
6663 > <RotatableBonds>
6664 6
6665
6666 > <HydrogenBondDonors>
6667 1
6668
6669 > <HydrogenBondAcceptors>
6670 6
6671
6672 > <SLogP>
6673 4.23
6674
6675 > <SMR>
6676 98.54
6677
6678 > <TPSA>
6679 71.30
6680
6681 > <Fsp3Carbons>
6682 0.28
6683
6684 > <Sp3Carbons>
6685 5
6686
6687 > <MolecularComplexity>
6688 68
6689
6690 $$$$
6691 Montirelin
6692 NPC 12051113412D
6693
6694 28 30 0 0 0 0 999 V2000
6695 -0.5399 -3.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6696 -0.2808 -4.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6697 0.5491 -4.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6698 0.8015 -3.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6699 0.1279 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6700 -3.3458 -2.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6701 -2.6761 -2.6909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6702 -2.0084 -2.2047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6703 -2.2668 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6704 -3.0917 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6705 -2.6818 -3.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6706 -3.3991 -3.9246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6707 -1.9686 -3.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6708 -1.2970 -2.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6709 -1.3013 -3.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6710 -0.5839 -2.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6711 0.1293 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6712 -0.5881 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6713 0.1251 -0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6714 0.1209 -0.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6715 0.8383 -1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6716 0.8353 -2.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6717 1.5444 -2.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6718 2.2610 -2.1981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6719 2.2640 -1.3731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6720 1.5504 -0.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6721 1.5390 -3.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6722 2.9737 -2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6723 8 14 1 0 0 0 0
6724 1 2 1 0 0 0 0
6725 14 15 2 0 0 0 0
6726 3 4 1 0 0 0 0
6727 14 16 1 0 0 0 0
6728 4 5 2 0 0 0 0
6729 16 17 1 0 0 0 0
6730 17 5 1 0 0 0 0
6731 7 8 1 0 0 0 0
6732 16 18 1 1 0 0 0
6733 8 9 1 0 0 0 0
6734 18 19 1 0 0 0 0
6735 9 10 1 0 0 0 0
6736 19 20 2 0 0 0 0
6737 10 6 1 0 0 0 0
6738 19 21 1 0 0 0 0
6739 21 22 1 0 0 0 0
6740 5 1 1 0 0 0 0
6741 7 11 1 6 0 0 0
6742 6 7 1 0 0 0 0
6743 11 12 1 0 0 0 0
6744 2 3 2 0 0 0 0
6745 21 26 1 0 0 0 0
6746 22 23 1 0 0 0 0
6747 23 24 1 0 0 0 0
6748 24 25 1 0 0 0 0
6749 25 26 1 0 0 0 0
6750 11 13 2 0 0 0 0
6751 23 27 2 0 0 0 0
6752 24 28 1 6 0 0 0
6753 M END
6754 > <Name>
6755 Montirelin
6756
6757 > <MolecularFormula>
6758 C17H24N6O4S
6759
6760 > <MolecularWeight>
6761 408.48
6762
6763 > <ExactMass>
6764 408.1580
6765
6766 > <HeavyAtoms>
6767 28
6768
6769 > <Rings>
6770 3
6771
6772 > <AromaticRings>
6773 1
6774
6775 > <MolecularVolume>
6776 358.51
6777
6778 > <RotatableBonds>
6779 6
6780
6781 > <HydrogenBondDonors>
6782 4
6783
6784 > <HydrogenBondAcceptors>
6785 10
6786
6787 > <SLogP>
6788 0.09
6789
6790 > <SMR>
6791 104.96
6792
6793 > <TPSA>
6794 150.28
6795
6796 > <Fsp3Carbons>
6797 0.59
6798
6799 > <Sp3Carbons>
6800 10
6801
6802 > <MolecularComplexity>
6803 65
6804
6805 $$$$
6806 Metrifudil
6807 NPC 12051113412D
6808
6809 27 30 0 0 0 0 999 V2000
6810 1.9453 -3.9238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6811 2.7707 -3.9238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6812 3.0277 -3.1392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6813 2.3580 -2.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6814 1.6926 -3.1392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6815 -3.2810 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6816 -2.5681 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6817 -1.8510 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6818 -1.1386 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6819 -1.1428 1.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6820 -1.8653 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6821 -2.5747 1.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6822 -1.8593 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6823 -1.1464 -0.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6824 -1.1506 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6825 -1.8699 -1.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6826 -1.8744 -2.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6827 -1.1611 -3.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6828 -0.4407 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6829 -0.4373 -2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6830 0.9811 -2.7288 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
6831 0.9777 -1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6832 0.2645 -1.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6833 3.7396 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6834 4.4525 -3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6835 1.5258 -4.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6836 3.1768 -4.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6837 6 7 1 0 0 0 0
6838 13 14 1 0 0 0 0
6839 2 3 1 0 0 0 0
6840 14 15 1 0 0 0 0
6841 7 8 2 0 0 0 0
6842 15 16 2 0 0 0 0
6843 3 4 1 0 0 0 0
6844 16 17 1 0 0 0 0
6845 8 9 1 0 0 0 0
6846 17 18 2 0 0 0 0
6847 18 20 1 0 0 0 0
6848 19 15 1 0 0 0 0
6849 19 20 2 0 0 0 0
6850 4 5 1 0 0 0 0
6851 9 10 2 0 0 0 0
6852 5 1 1 0 0 0 0
6853 10 11 1 0 0 0 0
6854 1 2 1 0 0 0 0
6855 21 22 1 0 0 0 0
6856 22 23 2 0 0 0 0
6857 23 19 1 0 0 0 0
6858 20 21 1 0 0 0 0
6859 5 21 1 6 0 0 0
6860 11 12 2 0 0 0 0
6861 3 24 1 6 0 0 0
6862 12 7 1 0 0 0 0
6863 24 25 1 0 0 0 0
6864 1 26 1 1 0 0 0
6865 8 13 1 0 0 0 0
6866 2 27 1 1 0 0 0
6867 M END
6868 > <Name>
6869 Metrifudil
6870
6871 > <MolecularFormula>
6872 C18H21N5O4
6873
6874 > <MolecularWeight>
6875 371.39
6876
6877 > <ExactMass>
6878 371.1594
6879
6880 > <HeavyAtoms>
6881 27
6882
6883 > <Rings>
6884 4
6885
6886 > <AromaticRings>
6887 3
6888
6889 > <MolecularVolume>
6890 309.50
6891
6892 > <RotatableBonds>
6893 5
6894
6895 > <HydrogenBondDonors>
6896 4
6897
6898 > <HydrogenBondAcceptors>
6899 9
6900
6901 > <SLogP>
6902 1.50
6903
6904 > <SMR>
6905 98.86
6906
6907 > <TPSA>
6908 127.62
6909
6910 > <Fsp3Carbons>
6911 0.39
6912
6913 > <Sp3Carbons>
6914 7
6915
6916 > <MolecularComplexity>
6917 76
6918
6919 $$$$
6920 Flutropium
6921 NPC 12051113412D
6922
6923 29 32 0 0 1 0 999 V2000
6924 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6925 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6926 -0.3203 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6927 -0.8076 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6928 -1.6278 -0.6046 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6929 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6930 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6931 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6932 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6933 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6934 2.1275 -1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6935 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6936 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6937 3.3643 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6938 3.7775 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6939 3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6940 3.0612 -3.2015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6941 4.1879 -3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6942 5.0129 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6943 5.4247 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6944 5.0115 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6945 4.1865 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6946 3.7747 -4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6947 4.4910 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6948 4.4918 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6949 5.2067 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6950 5.9207 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6951 5.9199 -2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6952 5.2050 -2.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6953 1 2 1 0 0 0 0
6954 2 3 1 0 0 0 0
6955 3 4 1 0 0 0 0
6956 4 5 1 0 0 0 0
6957 2 6 1 0 0 0 0
6958 6 7 1 1 0 0 0
6959 7 8 1 0 0 0 0
6960 9 8 1 1 0 0 0
6961 2 9 1 0 0 0 0
6962 9 10 1 0 0 0 0
6963 10 11 1 0 0 0 0
6964 11 12 1 0 0 0 0
6965 6 12 1 0 0 0 0
6966 11 13 1 0 0 0 0
6967 13 14 1 0 0 0 0
6968 14 15 2 0 0 0 0
6969 14 16 1 0 0 0 0
6970 16 17 1 0 0 0 0
6971 16 18 1 0 0 0 0
6972 18 19 2 0 0 0 0
6973 19 20 1 0 0 0 0
6974 20 21 2 0 0 0 0
6975 21 22 1 0 0 0 0
6976 22 23 2 0 0 0 0
6977 18 23 1 0 0 0 0
6978 16 24 1 0 0 0 0
6979 24 25 2 0 0 0 0
6980 25 26 1 0 0 0 0
6981 26 27 2 0 0 0 0
6982 27 28 1 0 0 0 0
6983 28 29 2 0 0 0 0
6984 24 29 1 0 0 0 0
6985 M CHG 1 2 1
6986 M END
6987 > <Name>
6988 Flutropium
6989
6990 > <MolecularFormula>
6991 C24H29FNO3+
6992
6993 > <MolecularWeight>
6994 398.49
6995
6996 > <ExactMass>
6997 398.2131
6998
6999 > <HeavyAtoms>
7000 29
7001
7002 > <Rings>
7003 4
7004
7005 > <AromaticRings>
7006 2
7007
7008 > <MolecularVolume>
7009 378.80
7010
7011 > <RotatableBonds>
7012 7
7013
7014 > <HydrogenBondDonors>
7015 1
7016
7017 > <HydrogenBondAcceptors>
7018 4
7019
7020 > <SLogP>
7021 5.00
7022
7023 > <SMR>
7024 111.35
7025
7026 > <TPSA>
7027 46.53
7028
7029 > <Fsp3Carbons>
7030 0.46
7031
7032 > <Sp3Carbons>
7033 11
7034
7035 > <MolecularComplexity>
7036 65
7037
7038 $$$$
7039 Oxacillin
7040 NPC 12051113412D
7041
7042 29 32 0 0 0 0 999 V2000
7043 0.6648 -0.1598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7044 0.6648 0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7045 -2.4135 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7046 -3.2373 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7047 -3.6867 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7048 -3.3121 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7049 -2.4882 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7050 -2.0389 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7051 -2.4882 -1.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7052 -2.1137 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7053 -1.2989 -1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7054 -1.1698 -1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7055 -1.9049 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7056 -0.4347 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7057 -0.7155 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7058 0.0814 -0.7432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7059 -0.9290 0.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7060 1.4898 -0.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7061 1.4898 0.6652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7062 2.2744 0.9201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7063 2.7593 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7064 2.2744 -0.4148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7065 0.0814 1.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7066 3.5475 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7067 3.5475 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7068 2.5293 1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7069 1.9773 2.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7070 3.3363 1.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7071 1.4898 -0.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7072 12 14 1 0 0 0 0
7073 10 7 1 0 0 0 0
7074 6 7 1 0 0 0 0
7075 11 15 1 0 0 0 0
7076 1 2 1 0 0 0 0
7077 15 16 1 0 0 0 0
7078 1 16 1 6 0 0 0
7079 7 8 2 0 0 0 0
7080 15 17 2 0 0 0 0
7081 18 19 1 0 0 0 0
7082 8 3 1 0 0 0 0
7083 9 10 2 0 0 0 0
7084 3 4 2 0 0 0 0
7085 2 19 1 0 0 0 0
7086 4 5 1 0 0 0 0
7087 20 21 1 0 0 0 0
7088 21 22 1 0 0 0 0
7089 18 22 1 0 0 0 0
7090 19 20 1 0 0 0 0
7091 18 1 1 0 0 0 0
7092 2 23 2 0 0 0 0
7093 5 6 2 0 0 0 0
7094 11 12 2 0 0 0 0
7095 21 24 1 0 0 0 0
7096 12 13 1 0 0 0 0
7097 21 25 1 0 0 0 0
7098 13 9 1 0 0 0 0
7099 20 26 1 1 0 0 0
7100 10 11 1 0 0 0 0
7101 26 27 1 0 0 0 0
7102 26 28 2 0 0 0 0
7103 18 29 1 1 0 0 0
7104 M END
7105 > <Name>
7106 Oxacillin
7107
7108 > <MolecularFormula>
7109 C19H19N3O5S
7110
7111 > <MolecularWeight>
7112 401.44
7113
7114 > <ExactMass>
7115 401.1045
7116
7117 > <HeavyAtoms>
7118 28
7119
7120 > <Rings>
7121 4
7122
7123 > <AromaticRings>
7124 2
7125
7126 > <MolecularVolume>
7127 340.36
7128
7129 > <RotatableBonds>
7130 4
7131
7132 > <HydrogenBondDonors>
7133 2
7134
7135 > <HydrogenBondAcceptors>
7136 8
7137
7138 > <SLogP>
7139 3.04
7140
7141 > <SMR>
7142 103.71
7143
7144 > <TPSA>
7145 112.74
7146
7147 > <Fsp3Carbons>
7148 0.37
7149
7150 > <Sp3Carbons>
7151 7
7152
7153 > <MolecularComplexity>
7154 74
7155
7156 $$$$
7157 Betamethasone benzoate
7158 NPC 12051113412D
7159
7160 39 43 0 0 0 0 999 V2000
7161 0.6895 0.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7162 -0.0400 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7163 1.4160 0.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7164 1.4160 0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7165 0.7019 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7166 -0.0400 -0.6803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7167 -0.7542 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7168 -0.0400 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7169 1.4160 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7170 2.0471 0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7171 2.0286 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7172 0.0770 1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7173 1.4160 1.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7174 -0.7542 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7175 -1.4807 0.1324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7176 2.7766 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7177 2.0286 2.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7178 0.0770 2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7179 -1.4807 -0.6803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7180 -0.7542 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7181 -2.1364 0.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7182 3.4232 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7183 2.8937 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7184 -2.2010 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7185 -1.4992 -1.3421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7186 -1.4807 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7187 4.1897 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7188 3.6540 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7189 -2.2010 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7190 -2.9368 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7191 -2.1549 -0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7192 4.3036 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7193 -2.9368 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7194 -3.6632 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7195 -3.6632 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7196 -4.3374 -2.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7197 2.0286 -0.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7198 -0.0708 -1.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7199 -1.4407 0.9912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7200 1 2 1 0 0 0 0
7201 1 3 1 0 0 0 0
7202 1 4 1 6 0 0 0
7203 1 5 1 0 0 0 0
7204 2 6 1 0 0 0 0
7205 2 7 1 0 0 0 0
7206 2 8 1 0 0 0 0
7207 3 9 1 0 0 0 0
7208 3 10 1 0 0 0 0
7209 4 11 1 0 0 0 0
7210 5 12 1 0 0 0 0
7211 5 13 2 0 0 0 0
7212 6 14 1 0 0 0 0
7213 7 15 1 0 0 0 0
7214 11 16 1 0 0 0 0
7215 11 17 2 0 0 0 0
7216 12 18 1 0 0 0 0
7217 14 19 1 0 0 0 0
7218 14 20 1 0 0 0 0
7219 15 21 1 0 0 0 0
7220 16 22 1 0 0 0 0
7221 16 23 2 0 0 0 0
7222 19 24 1 0 0 0 0
7223 19 25 1 6 0 0 0
7224 20 26 1 0 0 0 0
7225 22 27 2 0 0 0 0
7226 23 28 1 0 0 0 0
7227 24 29 1 0 0 0 0
7228 24 30 1 0 0 0 0
7229 24 31 1 0 0 0 0
7230 27 32 1 0 0 0 0
7231 29 33 2 0 0 0 0
7232 30 34 2 0 0 0 0
7233 33 35 1 0 0 0 0
7234 35 36 2 0 0 0 0
7235 6 9 1 0 0 0 0
7236 15 19 1 0 0 0 0
7237 26 29 1 0 0 0 0
7238 28 32 2 0 0 0 0
7239 34 35 1 0 0 0 0
7240 3 37 1 6 0 0 0
7241 6 38 1 6 0 0 0
7242 15 39 1 6 0 0 0
7243 M END
7244 > <Name>
7245 Betamethasone benzoate
7246
7247 > <MolecularFormula>
7248 C29H33FO6
7249
7250 > <MolecularWeight>
7251 496.57
7252
7253 > <ExactMass>
7254 496.2261
7255
7256 > <HeavyAtoms>
7257 36
7258
7259 > <Rings>
7260 5
7261
7262 > <AromaticRings>
7263 1
7264
7265 > <MolecularVolume>
7266 475.25
7267
7268 > <RotatableBonds>
7269 5
7270
7271 > <HydrogenBondDonors>
7272 2
7273
7274 > <HydrogenBondAcceptors>
7275 6
7276
7277 > <SLogP>
7278 4.90
7279
7280 > <SMR>
7281 131.61
7282
7283 > <TPSA>
7284 100.90
7285
7286 > <Fsp3Carbons>
7287 0.55
7288
7289 > <Sp3Carbons>
7290 16
7291
7292 > <MolecularComplexity>
7293 52
7294
7295 $$$$
7296 Dydrogesterone
7297 NPC 12051113412D
7298
7299 27 30 0 0 0 0 999 V2000
7300 -0.3510 -0.1329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7301 0.3543 -0.5144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7302 -1.0663 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7303 -0.3510 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7304 1.0697 -0.1056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7305 0.3543 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7306 -1.0663 -1.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7307 -1.7852 -0.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7308 -1.2639 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7309 0.3270 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7310 1.0697 0.7222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7311 1.8703 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7312 -0.2997 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7313 -1.7579 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7314 -2.4767 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7315 1.8362 0.9913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7316 0.8993 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7317 2.3302 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7318 -2.4869 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7319 1.8976 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7320 -3.2024 -1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7321 1.5229 2.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7322 2.5721 2.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7323 -0.3373 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7324 0.3373 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7325 1.2810 -0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7326 2.6709 1.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7327 1 2 1 0 0 0 0
7328 1 3 1 0 0 0 0
7329 1 4 1 0 0 0 0
7330 2 5 1 0 0 0 0
7331 2 6 1 0 0 0 0
7332 3 7 1 0 0 0 0
7333 3 8 1 0 0 0 0
7334 3 9 1 6 0 0 0
7335 4 10 1 0 0 0 0
7336 5 11 1 0 0 0 0
7337 5 12 1 0 0 0 0
7338 6 13 2 0 0 0 0
7339 7 14 2 0 0 0 0
7340 8 15 1 0 0 0 0
7341 11 16 1 0 0 0 0
7342 11 17 1 1 0 0 0
7343 12 18 1 0 0 0 0
7344 14 19 1 0 0 0 0
7345 16 20 1 1 0 0 0
7346 19 21 2 0 0 0 0
7347 20 22 1 0 0 0 0
7348 20 23 2 0 0 0 0
7349 7 13 1 0 0 0 0
7350 10 11 1 0 0 0 0
7351 15 19 1 0 0 0 0
7352 16 18 1 0 0 0 0
7353 1 24 1 1 0 0 0
7354 2 25 1 1 0 0 0
7355 5 26 1 6 0 0 0
7356 16 27 1 6 0 0 0
7357 M END
7358 > <Name>
7359 Dydrogesterone
7360
7361 > <MolecularFormula>
7362 C21H28O2
7363
7364 > <MolecularWeight>
7365 312.45
7366
7367 > <ExactMass>
7368 312.2089
7369
7370 > <HeavyAtoms>
7371 23
7372
7373 > <Rings>
7374 4
7375
7376 > <AromaticRings>
7377 0
7378
7379 > <MolecularVolume>
7380 329.44
7381
7382 > <RotatableBonds>
7383 1
7384
7385 > <HydrogenBondDonors>
7386 0
7387
7388 > <HydrogenBondAcceptors>
7389 2
7390
7391 > <SLogP>
7392 4.50
7393
7394 > <SMR>
7395 90.79
7396
7397 > <TPSA>
7398 34.14
7399
7400 > <Fsp3Carbons>
7401 0.71
7402
7403 > <Sp3Carbons>
7404 15
7405
7406 > <MolecularComplexity>
7407 34
7408
7409 $$$$
7410 Ketoconazole
7411 NPC 12051113412D
7412
7413 37 41 0 0 0 0 999 V2000
7414 1.1279 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7415 1.1267 -2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7416 1.8416 -3.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7417 2.5581 -2.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7418 2.5552 -1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7419 1.8398 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7420 3.2682 -1.5271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7421 0.4132 -1.5336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7422 3.3333 -3.0300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7423 3.5912 -3.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7424 4.4171 -3.8218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7425 4.6771 -3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7426 4.0135 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7427 2.8730 -3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7428 2.0895 -3.9720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7429 1.4217 -3.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7430 0.7565 -3.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7431 1.0152 -4.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7432 1.8403 -4.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7433 5.1879 -4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7434 4.0990 -4.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7435 5.9438 -3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7436 6.6779 -4.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7437 6.7138 -4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7438 7.4472 -5.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7439 8.1414 -4.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7440 8.0975 -4.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7441 7.3638 -3.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7442 8.8759 -5.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7443 8.9160 -6.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7444 9.6465 -6.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7445 10.3417 -6.0437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7446 10.3016 -5.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7447 9.5662 -4.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7448 11.0749 -6.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7449 11.1139 -7.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7450 11.7692 -5.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7451 16 17 2 0 0 0 0
7452 17 18 1 0 0 0 0
7453 18 19 2 0 0 0 0
7454 19 15 1 0 0 0 0
7455 9 10 1 0 0 0 0
7456 11 20 1 1 0 0 0
7457 4 5 1 0 0 0 0
7458 11 21 1 6 0 0 0
7459 2 3 1 0 0 0 0
7460 20 22 1 0 0 0 0
7461 5 6 2 0 0 0 0
7462 22 23 1 0 0 0 0
7463 6 1 1 0 0 0 0
7464 23 24 2 0 0 0 0
7465 10 11 1 0 0 0 0
7466 24 25 1 0 0 0 0
7467 11 12 1 0 0 0 0
7468 25 26 2 0 0 0 0
7469 12 13 1 0 0 0 0
7470 26 27 1 0 0 0 0
7471 13 9 1 0 0 0 0
7472 27 28 2 0 0 0 0
7473 28 23 1 0 0 0 0
7474 1 2 2 0 0 0 0
7475 26 29 1 0 0 0 0
7476 29 30 1 0 0 0 0
7477 9 14 1 1 0 0 0
7478 5 7 1 0 0 0 0
7479 14 15 1 0 0 0 0
7480 15 16 1 0 0 0 0
7481 3 4 2 0 0 0 0
7482 29 34 1 0 0 0 0
7483 30 31 1 0 0 0 0
7484 31 32 1 0 0 0 0
7485 32 33 1 0 0 0 0
7486 33 34 1 0 0 0 0
7487 1 8 1 0 0 0 0
7488 32 35 1 0 0 0 0
7489 35 36 1 0 0 0 0
7490 4 9 1 0 0 0 0
7491 35 37 2 0 0 0 0
7492 M END
7493 > <Name>
7494 Ketoconazole
7495
7496 > <MolecularFormula>
7497 C26H28Cl2N4O4
7498
7499 > <MolecularWeight>
7500 531.43
7501
7502 > <ExactMass>
7503 530.1488
7504
7505 > <HeavyAtoms>
7506 36
7507
7508 > <Rings>
7509 5
7510
7511 > <AromaticRings>
7512 3
7513
7514 > <MolecularVolume>
7515 449.68
7516
7517 > <RotatableBonds>
7518 7
7519
7520 > <HydrogenBondDonors>
7521 0
7522
7523 > <HydrogenBondAcceptors>
7524 8
7525
7526 > <SLogP>
7527 6.20
7528
7529 > <SMR>
7530 141.05
7531
7532 > <TPSA>
7533 73.20
7534
7535 > <Fsp3Carbons>
7536 0.38
7537
7538 > <Sp3Carbons>
7539 10
7540
7541 > <MolecularComplexity>
7542 75
7543
7544 $$$$
7545 Domitroban
7546 NPC 12051113412D
7547
7548 26 28 0 0 1 0 999 V2000
7549 0.3324 -5.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7550 0.1344 -5.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7551 0.7290 -4.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7552 -0.6581 -4.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7553 -0.8561 -4.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7554 -1.6487 -3.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7555 -1.8467 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7556 -1.2521 -2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7557 -0.4595 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7558 0.1351 -2.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7559 0.9106 -1.6699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7560 1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7561 1.9362 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7562 1.1407 -0.9495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7563 0.9807 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7564 0.5004 -1.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7565 -0.1135 -0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7566 -0.8977 -1.1046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7567 -0.6417 -1.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7568 -1.6820 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7569 -1.1538 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7570 -1.9610 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7571 -2.2171 0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7572 -1.6660 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7573 -0.8587 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7574 -0.6027 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7575 1 2 1 0 0 0 0
7576 2 3 2 0 0 0 0
7577 2 4 1 0 0 0 0
7578 4 5 1 0 0 0 0
7579 5 6 1 0 0 0 0
7580 6 7 1 0 0 0 0
7581 7 8 2 0 0 0 0
7582 8 9 1 0 0 0 0
7583 10 9 1 6 0 0 0
7584 10 11 1 0 0 0 0
7585 11 12 1 0 0 0 0
7586 12 13 1 0 0 0 0
7587 13 14 1 0 0 0 0
7588 14 15 1 6 0 0 0
7589 11 15 1 1 0 0 0
7590 14 16 1 0 0 0 0
7591 10 16 1 0 0 0 0
7592 16 17 1 1 0 0 0
7593 17 18 1 0 0 0 0
7594 18 19 2 0 0 0 0
7595 18 20 2 0 0 0 0
7596 18 21 1 0 0 0 0
7597 21 22 2 0 0 0 0
7598 22 23 1 0 0 0 0
7599 23 24 2 0 0 0 0
7600 24 25 1 0 0 0 0
7601 25 26 2 0 0 0 0
7602 21 26 1 0 0 0 0
7603 M END
7604 > <Name>
7605 Domitroban
7606
7607 > <MolecularFormula>
7608 C20H27NO4S
7609
7610 > <MolecularWeight>
7611 377.50
7612
7613 > <ExactMass>
7614 377.1661
7615
7616 > <HeavyAtoms>
7617 26
7618
7619 > <Rings>
7620 3
7621
7622 > <AromaticRings>
7623 1
7624
7625 > <MolecularVolume>
7626 358.05
7627
7628 > <RotatableBonds>
7629 8
7630
7631 > <HydrogenBondDonors>
7632 2
7633
7634 > <HydrogenBondAcceptors>
7635 5
7636
7637 > <SLogP>
7638 4.95
7639
7640 > <SMR>
7641 100.67
7642
7643 > <TPSA>
7644 83.47
7645
7646 > <Fsp3Carbons>
7647 0.55
7648
7649 > <Sp3Carbons>
7650 11
7651
7652 > <MolecularComplexity>
7653 58
7654
7655 $$$$
7656 Cortisone acetate
7657 NPC 12051113412D
7658
7659 32 35 0 0 0 0 999 V2000
7660 6.4119 -2.3984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7661 6.4119 -3.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7662 7.1947 -2.1448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7663 5.6965 -1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7664 6.4119 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7665 5.6965 -3.6319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7666 7.1947 -3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7667 7.6822 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7668 7.1640 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7669 8.0786 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7670 4.9921 -2.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7671 4.9921 -3.2186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7672 5.6965 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7673 7.7672 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7674 6.4691 -0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7675 4.2698 -1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7676 4.2698 -3.6319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7677 4.9921 -4.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7678 8.4350 -1.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7679 4.2698 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7680 3.5450 -3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7681 4.2698 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7682 9.0613 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7683 3.5450 -4.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7684 2.8330 -3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7685 9.6950 -1.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7686 9.0347 0.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7687 2.8330 -4.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7688 2.1148 -4.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7689 6.4050 -4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7690 5.6897 -2.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7691 4.9853 -4.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7692 1 2 1 0 0 0 0
7693 1 3 1 0 0 0 0
7694 1 4 1 0 0 0 0
7695 1 5 1 1 0 0 0
7696 2 6 1 0 0 0 0
7697 2 7 1 0 0 0 0
7698 3 8 1 0 0 0 0
7699 3 9 1 1 0 0 0
7700 3 10 1 6 0 0 0
7701 4 11 1 0 0 0 0
7702 6 12 1 0 0 0 0
7703 6 13 1 0 0 0 0
7704 9 14 1 0 0 0 0
7705 9 15 2 0 0 0 0
7706 11 16 2 0 0 0 0
7707 12 17 1 0 0 0 0
7708 13 18 1 0 0 0 0
7709 14 19 1 0 0 0 0
7710 17 20 1 0 0 0 0
7711 17 21 1 0 0 0 0
7712 17 22 1 1 0 0 0
7713 19 23 1 0 0 0 0
7714 20 24 2 0 0 0 0
7715 21 25 1 0 0 0 0
7716 23 26 1 0 0 0 0
7717 23 27 2 0 0 0 0
7718 24 28 1 0 0 0 0
7719 28 29 2 0 0 0 0
7720 7 8 1 0 0 0 0
7721 11 12 1 0 0 0 0
7722 18 20 1 0 0 0 0
7723 25 28 1 0 0 0 0
7724 2 30 1 6 0 0 0
7725 6 31 1 1 0 0 0
7726 12 32 1 6 0 0 0
7727 M END
7728 > <Name>
7729 Cortisone acetate
7730
7731 > <MolecularFormula>
7732 C23H30O6
7733
7734 > <MolecularWeight>
7735 402.48
7736
7737 > <ExactMass>
7738 402.2042
7739
7740 > <HeavyAtoms>
7741 29
7742
7743 > <Rings>
7744 4
7745
7746 > <AromaticRings>
7747 0
7748
7749 > <MolecularVolume>
7750 396.56
7751
7752 > <RotatableBonds>
7753 4
7754
7755 > <HydrogenBondDonors>
7756 1
7757
7758 > <HydrogenBondAcceptors>
7759 6
7760
7761 > <SLogP>
7762 3.13
7763
7764 > <SMR>
7765 104.69
7766
7767 > <TPSA>
7768 97.74
7769
7770 > <Fsp3Carbons>
7771 0.74
7772
7773 > <Sp3Carbons>
7774 17
7775
7776 > <MolecularComplexity>
7777 46
7778
7779 $$$$
7780 Ciclacillin
7781 NPC 12051113412D
7782
7783 23 25 0 0 1 0 999 V2000
7784 2.5600 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7785 1.9469 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7786 2.5600 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7787 1.4620 0.6773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7788 0.6773 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7789 -0.1477 0.9323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7790 -0.7310 0.3489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7791 -1.5279 0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7792 -1.7414 1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7793 -2.1113 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7794 -2.5845 0.6549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7795 -1.4355 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7796 -1.5074 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7797 -2.2551 -1.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7798 -2.9309 -1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7799 -2.8590 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7800 -0.1477 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7801 -0.7310 2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7802 0.6773 1.7573 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
7803 1.4620 2.0122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7804 1.7169 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7805 1.1649 3.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7806 2.5239 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7807 1 2 1 0 0 0 0
7808 2 3 1 0 0 0 0
7809 2 4 1 0 0 0 0
7810 4 5 1 0 0 0 0
7811 5 6 1 0 0 0 0
7812 6 7 1 6 0 0 0
7813 7 8 1 0 0 0 0
7814 8 9 2 0 0 0 0
7815 8 10 1 0 0 0 0
7816 10 11 1 0 0 0 0
7817 10 12 1 0 0 0 0
7818 12 13 1 0 0 0 0
7819 13 14 1 0 0 0 0
7820 14 15 1 0 0 0 0
7821 15 16 1 0 0 0 0
7822 10 16 1 0 0 0 0
7823 6 17 1 0 0 0 0
7824 17 18 2 0 0 0 0
7825 17 19 1 0 0 0 0
7826 5 19 1 6 0 0 0
7827 19 20 1 0 0 0 0
7828 2 20 1 0 0 0 0
7829 20 21 1 1 0 0 0
7830 21 22 1 0 0 0 0
7831 21 23 2 0 0 0 0
7832 M END
7833 > <Name>
7834 Ciclacillin
7835
7836 > <MolecularFormula>
7837 C15H23N3O4S
7838
7839 > <MolecularWeight>
7840 341.43
7841
7842 > <ExactMass>
7843 341.1409
7844
7845 > <HeavyAtoms>
7846 23
7847
7848 > <Rings>
7849 3
7850
7851 > <AromaticRings>
7852 0
7853
7854 > <MolecularVolume>
7855 309.73
7856
7857 > <RotatableBonds>
7858 3
7859
7860 > <HydrogenBondDonors>
7861 3
7862
7863 > <HydrogenBondAcceptors>
7864 7
7865
7866 > <SLogP>
7867 1.71
7868
7869 > <SMR>
7870 88.22
7871
7872 > <TPSA>
7873 112.73
7874
7875 > <Fsp3Carbons>
7876 0.80
7877
7878 > <Sp3Carbons>
7879 12
7880
7881 > <MolecularComplexity>
7882 62
7883
7884 $$$$
7885 Meprednisone
7886 NPC 12051113412D
7887
7888 30 33 0 0 1 0 999 V2000
7889 2.1405 0.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7890 1.6556 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7891 0.8710 -0.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7892 0.1565 -0.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7893 0.1565 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7894 -0.5580 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7895 -1.2724 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7896 -1.9869 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7897 -2.7014 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7898 -3.4158 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7899 -2.7014 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7900 -1.9869 -0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7901 -1.2724 -0.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7902 -1.2724 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7903 -0.5580 -0.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7904 -0.5580 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7905 -1.2724 0.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7906 0.1565 0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7907 0.8710 0.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7908 0.8122 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7909 1.6556 0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7910 2.1310 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7911 1.6673 1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7912 2.3875 1.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7913 0.9587 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7914 0.9704 2.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7915 2.9655 0.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7916 0.8710 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7917 0.1565 0.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7918 -0.5580 -1.1725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7919 1 2 1 0 0 0 0
7920 2 3 1 0 0 0 0
7921 3 4 1 0 0 0 0
7922 4 5 1 0 0 0 0
7923 5 6 1 0 0 0 0
7924 6 7 1 0 0 0 0
7925 7 8 2 0 0 0 0
7926 8 9 1 0 0 0 0
7927 9 10 2 0 0 0 0
7928 9 11 1 0 0 0 0
7929 11 12 2 0 0 0 0
7930 12 13 1 0 0 0 0
7931 7 13 1 0 0 0 0
7932 13 14 1 1 0 0 0
7933 13 15 1 0 0 0 0
7934 4 15 1 0 0 0 0
7935 15 16 1 0 0 0 0
7936 16 17 2 0 0 0 0
7937 16 18 1 0 0 0 0
7938 18 19 1 0 0 0 0
7939 3 19 1 0 0 0 0
7940 19 20 1 1 0 0 0
7941 19 21 1 0 0 0 0
7942 1 21 1 0 0 0 0
7943 21 22 1 6 0 0 0
7944 21 23 1 1 0 0 0
7945 23 24 2 0 0 0 0
7946 23 25 1 0 0 0 0
7947 25 26 1 0 0 0 0
7948 1 27 1 1 0 0 0
7949 3 28 1 6 0 0 0
7950 4 29 1 1 0 0 0
7951 15 30 1 6 0 0 0
7952 M END
7953 > <Name>
7954 Meprednisone
7955
7956 > <MolecularFormula>
7957 C22H28O5
7958
7959 > <MolecularWeight>
7960 372.45
7961
7962 > <ExactMass>
7963 372.1937
7964
7965 > <HeavyAtoms>
7966 27
7967
7968 > <Rings>
7969 4
7970
7971 > <AromaticRings>
7972 0
7973
7974 > <MolecularVolume>
7975 370.47
7976
7977 > <RotatableBonds>
7978 2
7979
7980 > <HydrogenBondDonors>
7981 2
7982
7983 > <HydrogenBondAcceptors>
7984 5
7985
7986 > <SLogP>
7987 2.58
7988
7989 > <SMR>
7990 99.60
7991
7992 > <TPSA>
7993 91.67
7994
7995 > <Fsp3Carbons>
7996 0.68
7997
7998 > <Sp3Carbons>
7999 15
8000
8001 > <MolecularComplexity>
8002 47
8003
8004 $$$$
8005 Permethrin
8006 NPC 12051113412D
8007
8008 26 28 0 0 0 0 999 V2000
8009 -3.4305 0.1833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8010 -2.5279 0.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8011 -2.9826 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8012 -4.2131 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8013 -1.6535 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8014 -3.6208 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8015 -2.3445 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8016 -4.2131 -1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8017 -0.8145 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8018 -1.6535 -0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8019 -5.0029 -1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8020 -3.4305 -1.6324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8021 0.0317 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8022 0.7192 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8023 1.4243 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8024 0.7192 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8025 2.1154 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8026 1.4243 1.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8027 2.7640 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8028 2.1154 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8029 3.3952 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8030 3.3952 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8031 4.1109 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8032 4.0580 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8033 4.8230 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8034 4.7949 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8035 1 2 1 0 0 0 0
8036 1 3 1 0 0 0 0
8037 1 4 1 6 0 0 0
8038 2 5 1 6 0 0 0
8039 3 6 1 0 0 0 0
8040 3 7 1 0 0 0 0
8041 4 8 2 0 0 0 0
8042 5 9 1 0 0 0 0
8043 5 10 2 0 0 0 0
8044 8 11 1 0 0 0 0
8045 8 12 1 0 0 0 0
8046 9 13 1 0 0 0 0
8047 13 14 1 0 0 0 0
8048 14 15 2 0 0 0 0
8049 14 16 1 0 0 0 0
8050 15 17 1 0 0 0 0
8051 16 18 2 0 0 0 0
8052 17 19 1 0 0 0 0
8053 17 20 2 0 0 0 0
8054 19 21 1 0 0 0 0
8055 21 22 2 0 0 0 0
8056 21 23 1 0 0 0 0
8057 22 24 1 0 0 0 0
8058 23 25 2 0 0 0 0
8059 24 26 2 0 0 0 0
8060 2 3 1 0 0 0 0
8061 18 20 1 0 0 0 0
8062 25 26 1 0 0 0 0
8063 M END
8064 > <Name>
8065 Permethrin
8066
8067 > <MolecularFormula>
8068 C21H20Cl2O3
8069
8070 > <MolecularWeight>
8071 391.29
8072
8073 > <ExactMass>
8074 390.0789
8075
8076 > <HeavyAtoms>
8077 26
8078
8079 > <Rings>
8080 3
8081
8082 > <AromaticRings>
8083 2
8084
8085 > <MolecularVolume>
8086 348.65
8087
8088 > <RotatableBonds>
8089 7
8090
8091 > <HydrogenBondDonors>
8092 0
8093
8094 > <HydrogenBondAcceptors>
8095 3
8096
8097 > <SLogP>
8098 6.11
8099
8100 > <SMR>
8101 103.30
8102
8103 > <TPSA>
8104 35.53
8105
8106 > <Fsp3Carbons>
8107 0.29
8108
8109 > <Sp3Carbons>
8110 6
8111
8112 > <MolecularComplexity>
8113 39
8114
8115 $$$$
8116 Benazeprilat
8117 NPC 12051113412D
8118
8119 29 31 0 0 1 0 999 V2000
8120 2.9756 1.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8121 2.3708 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8122 2.5544 3.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8123 1.5824 1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8124 1.3989 1.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8125 2.0439 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8126 2.7583 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8127 3.4728 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8128 3.4728 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8129 2.7583 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8130 2.0439 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8131 1.3989 -0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8132 0.5945 -0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8133 0.2366 0.2465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8134 -0.5884 0.2465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8135 -1.0009 -0.4680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8136 -1.8259 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8137 -2.2384 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8138 -3.0634 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8139 -3.4759 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8140 -4.3009 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8141 -4.7134 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8142 -4.3009 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8143 -3.4759 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8144 -0.5884 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8145 -1.0009 -1.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8146 0.2366 -1.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8147 0.5945 0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8148 0.0802 1.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8149 1 2 1 0 0 0 0
8150 2 3 2 0 0 0 0
8151 2 4 1 0 0 0 0
8152 4 5 1 0 0 0 0
8153 5 6 1 0 0 0 0
8154 6 7 1 0 0 0 0
8155 7 8 2 0 0 0 0
8156 8 9 1 0 0 0 0
8157 9 10 2 0 0 0 0
8158 10 11 1 0 0 0 0
8159 6 11 2 0 0 0 0
8160 11 12 1 0 0 0 0
8161 12 13 1 0 0 0 0
8162 13 14 1 0 0 0 0
8163 14 15 1 6 0 0 0
8164 16 15 1 6 0 0 0
8165 16 17 1 0 0 0 0
8166 17 18 1 0 0 0 0
8167 18 19 1 0 0 0 0
8168 19 20 1 0 0 0 0
8169 20 21 2 0 0 0 0
8170 21 22 1 0 0 0 0
8171 22 23 2 0 0 0 0
8172 23 24 1 0 0 0 0
8173 19 24 2 0 0 0 0
8174 16 25 1 0 0 0 0
8175 25 26 1 0 0 0 0
8176 25 27 2 0 0 0 0
8177 14 28 1 0 0 0 0
8178 5 28 1 0 0 0 0
8179 28 29 2 0 0 0 0
8180 M END
8181 > <Name>
8182 Benazeprilat
8183
8184 > <MolecularFormula>
8185 C22H24N2O5
8186
8187 > <MolecularWeight>
8188 396.44
8189
8190 > <ExactMass>
8191 396.1685
8192
8193 > <HeavyAtoms>
8194 29
8195
8196 > <Rings>
8197 3
8198
8199 > <AromaticRings>
8200 2
8201
8202 > <MolecularVolume>
8203 372.47
8204
8205 > <RotatableBonds>
8206 8
8207
8208 > <HydrogenBondDonors>
8209 3
8210
8211 > <HydrogenBondAcceptors>
8212 7
8213
8214 > <SLogP>
8215 2.95
8216
8217 > <SMR>
8218 109.38
8219
8220 > <TPSA>
8221 106.94
8222
8223 > <Fsp3Carbons>
8224 0.32
8225
8226 > <Sp3Carbons>
8227 7
8228
8229 > <MolecularComplexity>
8230 60
8231
8232 $$$$
8233 Tifencillin
8234 NPC 12051113412D
8235
8236 24 26 0 0 1 0 999 V2000
8237 3.2486 2.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8238 2.4417 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8239 1.8896 2.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8240 2.1867 1.1699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8241 1.4021 0.9149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8242 0.5771 0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8243 -0.0063 1.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8244 0.5771 0.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8245 -0.0063 -0.4934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8246 -0.8031 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8247 -1.0167 0.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8248 -1.3865 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8249 -2.1834 -0.6497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8250 -2.7668 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8251 1.4021 0.0899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8252 2.1867 -0.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8253 2.6716 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8254 3.4598 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8255 3.4598 0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8256 -3.4812 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8257 -4.1957 -1.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8258 -4.1957 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8259 -3.4812 -2.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8260 -2.7668 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8261 1 2 2 0 0 0 0
8262 2 3 1 0 0 0 0
8263 4 2 1 1 0 0 0
8264 4 5 1 0 0 0 0
8265 5 6 1 0 0 0 0
8266 6 7 2 0 0 0 0
8267 6 8 1 0 0 0 0
8268 8 9 1 6 0 0 0
8269 9 10 1 0 0 0 0
8270 10 11 2 0 0 0 0
8271 10 12 1 0 0 0 0
8272 12 13 1 0 0 0 0
8273 13 14 1 0 0 0 0
8274 8 15 1 0 0 0 0
8275 5 15 1 0 0 0 0
8276 15 16 1 6 0 0 0
8277 16 17 1 0 0 0 0
8278 4 17 1 0 0 0 0
8279 17 18 1 0 0 0 0
8280 17 19 1 0 0 0 0
8281 24 14 1 0 0 0 0
8282 20 14 2 0 0 0 0
8283 20 21 1 0 0 0 0
8284 21 22 2 0 0 0 0
8285 22 23 1 0 0 0 0
8286 23 24 2 0 0 0 0
8287 M END
8288 > <Name>
8289 Tifencillin
8290
8291 > <MolecularFormula>
8292 C16H18N2O4S2
8293
8294 > <MolecularWeight>
8295 366.46
8296
8297 > <ExactMass>
8298 366.0708
8299
8300 > <HeavyAtoms>
8301 24
8302
8303 > <Rings>
8304 3
8305
8306 > <AromaticRings>
8307 1
8308
8309 > <MolecularVolume>
8310 315.72
8311
8312 > <RotatableBonds>
8313 5
8314
8315 > <HydrogenBondDonors>
8316 2
8317
8318 > <HydrogenBondAcceptors>
8319 6
8320
8321 > <SLogP>
8322 2.84
8323
8324 > <SMR>
8325 95.36
8326
8327 > <TPSA>
8328 86.71
8329
8330 > <Fsp3Carbons>
8331 0.44
8332
8333 > <Sp3Carbons>
8334 7
8335
8336 > <MolecularComplexity>
8337 64
8338
8339 $$$$
8340 Cefotiam
8341 NPC 12051113412D
8342
8343 34 37 0 0 1 0 999 V2000
8344 0.4798 4.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8345 1.2644 4.4345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8346 1.4360 5.2415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8347 1.8775 3.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8348 1.7060 3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8349 2.3191 2.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8350 3.1261 2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8351 3.5386 1.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8352 2.9865 1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8353 2.2329 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8354 1.5184 1.2905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8355 1.5184 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8356 0.8039 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8357 0.0894 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8358 -0.6250 0.0530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8359 -0.6250 -0.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8360 0.0894 -1.1845 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8361 0.8039 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8362 -1.4500 -0.7720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8363 -2.0334 -1.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8364 -1.8199 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8365 -1.0230 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8366 -2.4032 -2.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8367 -2.1897 -3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8368 -1.4195 -3.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8369 -1.4627 -4.6520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8370 -2.2596 -4.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8371 -2.5552 -5.6357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8372 -2.7089 -4.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8373 -1.4500 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8374 -2.0334 0.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8375 0.0894 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8376 0.8039 1.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8377 -0.6250 1.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8378 1 2 1 0 0 0 0
8379 2 3 1 0 0 0 0
8380 2 4 1 0 0 0 0
8381 4 5 1 0 0 0 0
8382 5 6 1 0 0 0 0
8383 6 7 1 0 0 0 0
8384 7 8 2 0 0 0 0
8385 8 9 1 0 0 0 0
8386 9 10 2 0 0 0 0
8387 6 10 1 0 0 0 0
8388 10 11 1 0 0 0 0
8389 11 12 1 0 0 0 0
8390 12 13 1 0 0 0 0
8391 13 14 2 0 0 0 0
8392 14 15 1 0 0 0 0
8393 15 16 1 0 0 0 0
8394 16 17 1 6 0 0 0
8395 17 18 1 0 0 0 0
8396 13 18 1 0 0 0 0
8397 16 19 1 0 0 0 0
8398 19 20 1 6 0 0 0
8399 20 21 1 0 0 0 0
8400 21 22 2 0 0 0 0
8401 21 23 1 0 0 0 0
8402 23 24 1 0 0 0 0
8403 24 25 2 0 0 0 0
8404 25 26 1 0 0 0 0
8405 26 27 1 0 0 0 0
8406 27 28 1 0 0 0 0
8407 27 29 2 0 0 0 0
8408 24 29 1 0 0 0 0
8409 19 30 1 0 0 0 0
8410 15 30 1 0 0 0 0
8411 30 31 2 0 0 0 0
8412 14 32 1 0 0 0 0
8413 32 33 1 0 0 0 0
8414 32 34 2 0 0 0 0
8415 M END
8416 > <Name>
8417 Cefotiam
8418
8419 > <MolecularFormula>
8420 C18H23N9O4S3
8421
8422 > <MolecularWeight>
8423 525.63
8424
8425 > <ExactMass>
8426 525.1035
8427
8428 > <HeavyAtoms>
8429 34
8430
8431 > <Rings>
8432 4
8433
8434 > <AromaticRings>
8435 2
8436
8437 > <MolecularVolume>
8438 417.29
8439
8440 > <RotatableBonds>
8441 10
8442
8443 > <HydrogenBondDonors>
8444 3
8445
8446 > <HydrogenBondAcceptors>
8447 13
8448
8449 > <SLogP>
8450 0.77
8451
8452 > <SMR>
8453 129.50
8454
8455 > <TPSA>
8456 172.46
8457
8458 > <Fsp3Carbons>
8459 0.50
8460
8461 > <Sp3Carbons>
8462 9
8463
8464 > <MolecularComplexity>
8465 88
8466
8467 $$$$
8468 Saquinavir
8469 NPC 12051113412D
8470
8471 52 56 0 0 0 0 999 V2000
8472 -4.4749 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8473 -4.4761 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8474 -3.7601 -1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8475 -3.7619 -2.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8476 -3.0455 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8477 -3.0447 -1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8478 -2.3283 -1.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8479 -1.6122 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8480 -1.6169 -2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8481 -2.3339 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8482 -0.9056 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8483 -0.9087 -3.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8484 -0.1920 -2.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8485 0.5216 -2.7124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8486 1.2352 -2.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8487 1.9487 -2.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8488 0.5216 -3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8489 1.2352 -3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8490 1.2352 -4.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8491 1.9500 -3.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8492 1.2370 -1.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8493 1.9487 -1.0641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8494 2.6623 -1.4730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8495 3.3759 -1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8496 4.0895 -1.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8497 1.9487 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8498 2.6641 -2.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8499 4.0902 -2.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8500 5.5124 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8501 4.7983 -1.0543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8502 5.5130 -2.2911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8503 4.8004 -2.6998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8504 4.7980 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8505 5.5065 -3.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8506 6.2191 -3.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8507 6.2232 -2.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8508 6.2261 -1.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8509 4.0811 -3.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8510 4.7965 -0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8511 1.2330 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8512 1.2372 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8513 0.5223 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8514 -0.1940 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8515 -0.1909 0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8516 0.5247 -0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8517 5.5112 0.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8518 4.0800 0.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8519 5.5094 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8520 6.3345 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8521 5.5041 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8522 4.6821 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8523 0.5175 -1.8861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8524 22 23 1 0 0 0 0
8525 8 9 1 0 0 0 0
8526 23 24 1 0 0 0 0
8527 24 25 1 0 0 0 0
8528 9 10 2 0 0 0 0
8529 22 26 1 1 0 0 0
8530 10 5 1 0 0 0 0
8531 23 27 1 1 0 0 0
8532 25 28 1 0 0 0 0
8533 2 3 1 0 0 0 0
8534 9 11 1 0 0 0 0
8535 3 6 2 0 0 0 0
8536 25 30 1 0 0 0 0
8537 28 32 1 0 0 0 0
8538 31 29 1 0 0 0 0
8539 29 30 1 0 0 0 0
8540 31 32 1 0 0 0 0
8541 11 12 2 0 0 0 0
8542 11 13 1 0 0 0 0
8543 5 4 2 0 0 0 0
8544 13 14 1 0 0 0 0
8545 4 1 1 0 0 0 0
8546 31 36 1 0 0 0 0
8547 32 33 1 0 0 0 0
8548 33 34 1 0 0 0 0
8549 34 35 1 0 0 0 0
8550 35 36 1 0 0 0 0
8551 14 15 1 0 0 0 0
8552 31 37 1 1 0 0 0
8553 32 38 1 1 0 0 0
8554 15 16 2 0 0 0 0
8555 30 39 1 6 0 0 0
8556 26 40 1 0 0 0 0
8557 14 17 1 0 0 0 0
8558 40 41 2 0 0 0 0
8559 5 6 1 0 0 0 0
8560 41 42 1 0 0 0 0
8561 17 18 1 0 0 0 0
8562 42 43 2 0 0 0 0
8563 43 44 1 0 0 0 0
8564 18 19 2 0 0 0 0
8565 44 45 2 0 0 0 0
8566 45 40 1 0 0 0 0
8567 6 7 1 0 0 0 0
8568 39 46 1 0 0 0 0
8569 18 20 1 0 0 0 0
8570 39 47 2 0 0 0 0
8571 46 48 1 0 0 0 0
8572 15 21 1 0 0 0 0
8573 48 49 1 0 0 0 0
8574 7 8 2 0 0 0 0
8575 48 50 1 0 0 0 0
8576 21 22 1 0 0 0 0
8577 48 51 1 0 0 0 0
8578 1 2 2 0 0 0 0
8579 14 52 1 1 0 0 0
8580 M END
8581 > <Name>
8582 Saquinavir
8583
8584 > <MolecularFormula>
8585 C38H50N6O5
8586
8587 > <MolecularWeight>
8588 670.84
8589
8590 > <ExactMass>
8591 670.3843
8592
8593 > <HeavyAtoms>
8594 49
8595
8596 > <Rings>
8597 5
8598
8599 > <AromaticRings>
8600 3
8601
8602 > <MolecularVolume>
8603 649.73
8604
8605 > <RotatableBonds>
8606 13
8607
8608 > <HydrogenBondDonors>
8609 5
8610
8611 > <HydrogenBondAcceptors>
8612 11
8613
8614 > <SLogP>
8615 5.09
8616
8617 > <SMR>
8618 191.75
8619
8620 > <TPSA>
8621 166.75
8622
8623 > <Fsp3Carbons>
8624 0.50
8625
8626 > <Sp3Carbons>
8627 19
8628
8629 > <MolecularComplexity>
8630 72
8631
8632 $$$$
8633 Topiramate
8634 NPC 12051113412D
8635
8636 24 26 0 0 0 0 999 V2000
8637 0.2664 0.0344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8638 -0.4161 0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8639 0.9280 0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8640 0.1915 -0.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8641 1.0746 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8642 -1.1554 0.1632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8643 -0.1676 1.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8644 0.7454 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8645 -0.5568 -1.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8646 1.3949 -0.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8647 -1.2273 -0.6719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8648 -1.9218 0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8649 1.6493 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8650 0.6405 2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8651 2.2301 -0.9474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8652 -2.0325 -0.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8653 -2.4516 -0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8654 3.0338 -1.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8655 2.0626 -1.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8656 2.4371 -0.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8657 -3.1192 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8658 -3.0174 0.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8659 -1.2273 -1.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8660 -0.4161 -0.3355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8661 1 2 1 0 0 0 0
8662 1 3 1 6 0 0 0
8663 1 4 1 0 0 0 0
8664 1 5 1 1 0 0 0
8665 2 6 1 0 0 0 0
8666 2 7 1 6 0 0 0
8667 3 8 1 0 0 0 0
8668 4 9 1 0 0 0 0
8669 5 10 1 0 0 0 0
8670 6 11 1 0 0 0 0
8671 6 12 1 1 0 0 0
8672 8 13 1 0 0 0 0
8673 8 14 1 0 0 0 0
8674 10 15 1 0 0 0 0
8675 11 16 1 1 0 0 0
8676 12 17 1 0 0 0 0
8677 15 18 1 0 0 0 0
8678 15 19 2 0 0 0 0
8679 15 20 2 0 0 0 0
8680 17 21 1 0 0 0 0
8681 17 22 1 0 0 0 0
8682 7 8 1 0 0 0 0
8683 9 11 1 0 0 0 0
8684 16 17 1 0 0 0 0
8685 11 23 1 6 0 0 0
8686 2 24 1 1 0 0 0
8687 M END
8688 > <Name>
8689 Topiramate
8690
8691 > <MolecularFormula>
8692 C12H21NO8S
8693
8694 > <MolecularWeight>
8695 339.36
8696
8697 > <ExactMass>
8698 339.0988
8699
8700 > <HeavyAtoms>
8701 22
8702
8703 > <Rings>
8704 3
8705
8706 > <AromaticRings>
8707 0
8708
8709 > <MolecularVolume>
8710 278.91
8711
8712 > <RotatableBonds>
8713 3
8714
8715 > <HydrogenBondDonors>
8716 1
8717
8718 > <HydrogenBondAcceptors>
8719 9
8720
8721 > <SLogP>
8722 2.97
8723
8724 > <SMR>
8725 75.70
8726
8727 > <TPSA>
8728 125.89
8729
8730 > <Fsp3Carbons>
8731 1.00
8732
8733 > <Sp3Carbons>
8734 12
8735
8736 > <MolecularComplexity>
8737 64
8738
8739 $$$$
8740 Solifenacin
8741 NPC 12051113412D
8742
8743 28 32 0 0 0 0 999 V2000
8744 2.8330 -2.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8745 3.2455 -2.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8746 2.8330 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8747 2.0080 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8748 1.5955 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8749 0.7705 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8750 0.3580 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8751 0.7705 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8752 1.5955 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8753 2.0080 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8754 4.0706 -2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8755 4.4831 -3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8756 4.4831 -2.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8757 3.2455 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8758 2.8330 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8759 3.2455 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8760 4.0706 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8761 4.4831 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8762 4.0706 -1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8763 6.7154 -1.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8764 6.0833 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8765 5.3081 -2.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8766 5.1790 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8767 5.7667 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8768 6.8856 -0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8769 6.5721 -1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8770 5.7968 -0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8771 5.1648 -2.9112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8772 1 14 1 6 0 0 0
8773 20 21 1 0 0 0 0
8774 21 22 1 0 0 0 0
8775 22 23 1 0 0 0 0
8776 23 24 1 0 0 0 0
8777 24 25 1 0 0 0 0
8778 26 27 1 0 0 0 0
8779 20 25 1 0 0 0 0
8780 20 26 1 0 0 0 0
8781 23 27 1 0 0 0 0
8782 22 13 1 6 0 0 0
8783 22 28 1 1 0 0 0
8784 1 2 1 0 0 0 0
8785 2 3 1 0 0 0 0
8786 3 4 1 0 0 0 0
8787 4 5 1 0 0 0 0
8788 5 6 1 0 0 0 0
8789 6 7 2 0 0 0 0
8790 7 8 1 0 0 0 0
8791 8 9 2 0 0 0 0
8792 9 10 1 0 0 0 0
8793 1 10 1 0 0 0 0
8794 5 10 2 0 0 0 0
8795 11 12 2 0 0 0 0
8796 11 13 1 0 0 0 0
8797 2 11 1 0 0 0 0
8798 14 15 1 0 0 0 0
8799 15 16 2 0 0 0 0
8800 16 17 1 0 0 0 0
8801 17 18 2 0 0 0 0
8802 18 19 1 0 0 0 0
8803 14 19 2 0 0 0 0
8804 M END
8805 > <Name>
8806 Solifenacin
8807
8808 > <MolecularFormula>
8809 C23H26N2O2
8810
8811 > <MolecularWeight>
8812 362.46
8813
8814 > <ExactMass>
8815 362.1994
8816
8817 > <HeavyAtoms>
8818 27
8819
8820 > <Rings>
8821 6
8822
8823 > <AromaticRings>
8824 2
8825
8826 > <MolecularVolume>
8827 340.16
8828
8829 > <RotatableBonds>
8830 4
8831
8832 > <HydrogenBondDonors>
8833 0
8834
8835 > <HydrogenBondAcceptors>
8836 4
8837
8838 > <SLogP>
8839 5.29
8840
8841 > <SMR>
8842 107.04
8843
8844 > <TPSA>
8845 32.78
8846
8847 > <Fsp3Carbons>
8848 0.43
8849
8850 > <Sp3Carbons>
8851 10
8852
8853 > <MolecularComplexity>
8854 54
8855
8856 $$$$
8857 Thiamine disulfide
8858 NPC 12051113412D
8859
8860 38 39 0 0 0 0 999 V2000
8861 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8862 -0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8863 -0.7145 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8864 -1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8865 -1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8866 -0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8867 -0.7145 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8868 -1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8869 -1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8870 -2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8871 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8872 -2.8579 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8873 0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8874 0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8875 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8876 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8877 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8878 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8879 0.0000 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8880 0.7145 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8881 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8882 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8883 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8884 -1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8885 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8886 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8887 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8888 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8889 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8890 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8891 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8892 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8893 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8894 1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8895 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8896 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8897 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8898 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8899 1 2 1 0 0 0 0
8900 2 3 1 0 0 0 0
8901 3 4 1 0 0 0 0
8902 4 5 1 0 0 0 0
8903 5 6 2 0 0 0 0
8904 6 7 1 0 0 0 0
8905 7 8 2 0 0 0 0
8906 8 9 1 0 0 0 0
8907 8 10 1 0 0 0 0
8908 10 11 2 0 0 0 0
8909 5 11 1 0 0 0 0
8910 11 12 1 0 0 0 0
8911 3 13 1 0 0 0 0
8912 13 14 2 0 0 0 0
8913 2 15 2 0 0 0 0
8914 15 16 1 0 0 0 0
8915 16 17 1 0 0 0 0
8916 17 18 1 0 0 0 0
8917 15 19 1 0 0 0 0
8918 19 20 1 0 0 0 0
8919 20 21 1 0 0 0 0
8920 21 22 1 0 0 0 0
8921 22 23 1 0 0 0 0
8922 23 24 1 0 0 0 0
8923 21 25 2 0 0 0 0
8924 25 26 1 0 0 0 0
8925 25 27 1 0 0 0 0
8926 27 28 1 0 0 0 0
8927 28 29 1 0 0 0 0
8928 29 30 2 0 0 0 0
8929 30 31 1 0 0 0 0
8930 31 32 2 0 0 0 0
8931 32 33 1 0 0 0 0
8932 32 34 1 0 0 0 0
8933 34 35 2 0 0 0 0
8934 29 35 1 0 0 0 0
8935 35 36 1 0 0 0 0
8936 27 37 1 0 0 0 0
8937 37 38 2 0 0 0 0
8938 M END
8939 > <Name>
8940 Thiamine disulfide
8941
8942 > <MolecularFormula>
8943 C24H34N8O4S2
8944
8945 > <MolecularWeight>
8946 562.71
8947
8948 > <ExactMass>
8949 562.2144
8950
8951 > <HeavyAtoms>
8952 38
8953
8954 > <Rings>
8955 2
8956
8957 > <AromaticRings>
8958 2
8959
8960 > <MolecularVolume>
8961 511.02
8962
8963 > <RotatableBonds>
8964 13
8965
8966 > <HydrogenBondDonors>
8967 4
8968
8969 > <HydrogenBondAcceptors>
8970 12
8971
8972 > <SLogP>
8973 2.84
8974
8975 > <SMR>
8976 150.54
8977
8978 > <TPSA>
8979 184.68
8980
8981 > <Fsp3Carbons>
8982 0.42
8983
8984 > <Sp3Carbons>
8985 10
8986
8987 > <MolecularComplexity>
8988 70
8989
8990 $$$$
8991 Reserpine
8992 NPC 12051113412D
8993
8994 47 52 0 0 0 0 999 V2000
8995 -1.8741 0.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8996 -2.7062 0.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8997 -1.3205 1.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8998 -1.5557 -0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8999 -2.9379 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9000 -3.3466 0.2967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9001 -0.6078 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9002 -1.6099 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9003 -0.7309 -0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9004 -3.8060 1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9005 -2.4095 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9006 -4.0703 0.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9007 -0.3328 0.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9008 -0.4522 -0.9551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9009 -4.3559 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9010 -4.8407 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9011 0.4233 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9012 0.1809 -1.1794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9013 -1.1361 -1.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9014 -5.1774 1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9015 -5.4232 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9016 0.7163 -0.5863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9017 0.5535 -2.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9018 -2.0007 -1.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9019 -0.8863 -2.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9020 -6.2483 1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9021 1.7658 -0.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9022 1.5413 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9023 -2.4349 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9024 -6.8305 1.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9025 2.5035 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9026 3.3212 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9027 2.1128 1.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9028 3.8892 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9029 3.6214 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9030 4.6960 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9031 4.4391 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9032 5.0035 -0.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9033 5.2425 0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9034 4.7358 -1.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9035 5.7922 -0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9036 4.9781 1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9037 5.5317 -1.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9038 6.0490 -1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9039 -2.5397 -0.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9040 -1.7946 -0.7597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9041 0.4088 1.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9042 1 2 1 0 0 0 0
9043 1 3 1 0 0 0 0
9044 1 4 1 0 0 0 0
9045 2 5 2 0 0 0 0
9046 2 6 1 0 0 0 0
9047 3 7 1 0 0 0 0
9048 3 8 1 0 0 0 0
9049 4 9 1 0 0 0 0
9050 5 10 1 0 0 0 0
9051 5 11 1 0 0 0 0
9052 6 12 1 0 0 0 0
9053 7 13 1 0 0 0 0
9054 9 14 1 0 0 0 0
9055 10 15 2 0 0 0 0
9056 12 16 2 0 0 0 0
9057 13 17 1 0 0 0 0
9058 14 18 1 0 0 0 0
9059 14 19 1 1 0 0 0
9060 15 20 1 0 0 0 0
9061 16 21 1 0 0 0 0
9062 17 22 1 0 0 0 0
9063 18 23 1 6 0 0 0
9064 19 24 1 0 0 0 0
9065 19 25 2 0 0 0 0
9066 21 26 1 0 0 0 0
9067 22 27 1 1 0 0 0
9068 23 28 1 0 0 0 0
9069 24 29 1 0 0 0 0
9070 26 30 1 0 0 0 0
9071 27 31 1 0 0 0 0
9072 31 32 1 0 0 0 0
9073 31 33 2 0 0 0 0
9074 32 34 2 0 0 0 0
9075 32 35 1 0 0 0 0
9076 34 36 1 0 0 0 0
9077 35 37 2 0 0 0 0
9078 36 38 2 0 0 0 0
9079 36 39 1 0 0 0 0
9080 37 40 1 0 0 0 0
9081 38 41 1 0 0 0 0
9082 39 42 1 0 0 0 0
9083 40 43 1 0 0 0 0
9084 41 44 1 0 0 0 0
9085 8 11 1 0 0 0 0
9086 9 13 1 0 0 0 0
9087 10 12 1 0 0 0 0
9088 18 22 1 0 0 0 0
9089 20 21 2 0 0 0 0
9090 37 38 1 0 0 0 0
9091 1 45 1 1 0 0 0
9092 9 46 1 6 0 0 0
9093 13 47 1 6 0 0 0
9094 M END
9095 > <Name>
9096 Reserpine
9097
9098 > <MolecularFormula>
9099 C33H40N2O9
9100
9101 > <MolecularWeight>
9102 608.68
9103
9104 > <ExactMass>
9105 608.2734
9106
9107 > <HeavyAtoms>
9108 44
9109
9110 > <Rings>
9111 6
9112
9113 > <AromaticRings>
9114 2
9115
9116 > <MolecularVolume>
9117 560.85
9118
9119 > <RotatableBonds>
9120 10
9121
9122 > <HydrogenBondDonors>
9123 1
9124
9125 > <HydrogenBondAcceptors>
9126 11
9127
9128 > <SLogP>
9129 5.43
9130
9131 > <SMR>
9132 163.85
9133
9134 > <TPSA>
9135 114.02
9136
9137 > <Fsp3Carbons>
9138 0.52
9139
9140 > <Sp3Carbons>
9141 17
9142
9143 > <MolecularComplexity>
9144 66
9145
9146 $$$$
9147 Methysergide
9148 NPC 12051113412D
9149
9150 27 30 0 0 0 0 999 V2000
9151 -1.1414 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9152 -1.1414 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9153 -0.4207 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9154 -1.8551 -1.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9155 -0.4207 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9156 -1.8551 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9157 0.2966 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9158 -0.4309 -2.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9159 -1.8482 -2.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9160 -2.5688 -1.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9161 0.2897 -0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9162 -0.4172 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9163 -2.5688 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9164 -2.4308 -3.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9165 1.0068 -0.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9166 0.3034 1.1689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9167 1.0172 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9168 1.7206 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9169 0.3069 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9170 1.0276 2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9171 -0.4034 2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9172 1.7413 1.9792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9173 2.4585 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9174 1.7309 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9175 3.1654 1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9176 2.4412 0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9177 1.0034 -0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9178 1 2 1 0 0 0 0
9179 1 3 1 0 0 0 0
9180 1 4 2 0 0 0 0
9181 2 5 1 0 0 0 0
9182 2 6 2 0 0 0 0
9183 3 7 1 0 0 0 0
9184 3 8 2 0 0 0 0
9185 4 9 1 0 0 0 0
9186 4 10 1 0 0 0 0
9187 5 11 1 0 0 0 0
9188 5 12 2 0 0 0 0
9189 6 13 1 0 0 0 0
9190 9 14 1 0 0 0 0
9191 11 15 1 0 0 0 0
9192 12 16 1 0 0 0 0
9193 15 17 1 0 0 0 0
9194 15 18 1 0 0 0 0
9195 16 19 1 1 0 0 0
9196 19 20 1 0 0 0 0
9197 19 21 2 0 0 0 0
9198 20 22 1 0 0 0 0
9199 22 23 1 0 0 0 0
9200 22 24 1 1 0 0 0
9201 23 25 1 0 0 0 0
9202 24 26 1 0 0 0 0
9203 7 11 1 0 0 0 0
9204 8 9 1 0 0 0 0
9205 10 13 2 0 0 0 0
9206 16 17 1 0 0 0 0
9207 11 27 1 1 0 0 0
9208 M END
9209 > <Name>
9210 Methysergide
9211
9212 > <MolecularFormula>
9213 C21H27N3O2
9214
9215 > <MolecularWeight>
9216 353.46
9217
9218 > <ExactMass>
9219 353.2103
9220
9221 > <HeavyAtoms>
9222 26
9223
9224 > <Rings>
9225 4
9226
9227 > <AromaticRings>
9228 2
9229
9230 > <MolecularVolume>
9231 335.36
9232
9233 > <RotatableBonds>
9234 4
9235
9236 > <HydrogenBondDonors>
9237 2
9238
9239 > <HydrogenBondAcceptors>
9240 5
9241
9242 > <SLogP>
9243 3.08
9244
9245 > <SMR>
9246 105.82
9247
9248 > <TPSA>
9249 57.50
9250
9251 > <Fsp3Carbons>
9252 0.48
9253
9254 > <Sp3Carbons>
9255 10
9256
9257 > <MolecularComplexity>
9258 70
9259
9260 $$$$
9261 Ethynerone
9262 NPC 12051113412D
9263
9264 25 28 0 0 0 0 999 V2000
9265 6.3525 -5.7898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9266 6.3525 -6.6025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9267 7.1584 -5.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9268 5.6513 -5.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9269 6.3493 -5.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9270 5.6513 -7.0284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9271 7.8728 -5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9272 7.1584 -4.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9273 4.9370 -5.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9274 4.9370 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9275 5.6513 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9276 4.2127 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9277 4.9370 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9278 4.2127 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9279 3.4986 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9280 3.4986 -8.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9281 2.7711 -7.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9282 2.7711 -7.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9283 2.0536 -8.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9284 8.5481 -4.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9285 9.2251 -4.2522 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9286 5.6513 -6.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9287 6.3525 -7.4275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9288 7.1371 -6.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9289 7.6220 -6.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9290 1 4 1 0 0 0 0
9291 1 5 1 1 0 0 0
9292 2 6 1 0 0 0 0
9293 3 7 1 6 0 0 0
9294 3 8 1 1 0 0 0
9295 4 9 1 0 0 0 0
9296 6 10 1 0 0 0 0
9297 6 11 1 0 0 0 0
9298 10 12 2 0 0 0 0
9299 11 13 1 0 0 0 0
9300 12 14 1 0 0 0 0
9301 12 15 1 0 0 0 0
9302 14 16 2 0 0 0 0
9303 15 17 1 0 0 0 0
9304 16 18 1 0 0 0 0
9305 18 19 2 0 0 0 0
9306 9 10 1 0 0 0 0
9307 13 14 1 0 0 0 0
9308 17 18 1 0 0 0 0
9309 7 20 3 0 0 0 0
9310 20 21 1 0 0 0 0
9311 6 22 1 1 0 0 0
9312 2 23 1 6 0 0 0
9313 3 1 1 0 0 0 0
9314 1 2 1 0 0 0 0
9315 2 24 1 0 0 0 0
9316 3 25 1 0 0 0 0
9317 24 25 1 0 0 0 0
9318 M END
9319 > <Name>
9320 Ethynerone
9321
9322 > <MolecularFormula>
9323 C20H23ClO2
9324
9325 > <MolecularWeight>
9326 330.85
9327
9328 > <ExactMass>
9329 330.1387
9330
9331 > <HeavyAtoms>
9332 23
9333
9334 > <Rings>
9335 4
9336
9337 > <AromaticRings>
9338 0
9339
9340 > <MolecularVolume>
9341 324.71
9342
9343 > <RotatableBonds>
9344 0
9345
9346 > <HydrogenBondDonors>
9347 1
9348
9349 > <HydrogenBondAcceptors>
9350 2
9351
9352 > <SLogP>
9353 4.41
9354
9355 > <SMR>
9356 91.23
9357
9358 > <TPSA>
9359 37.30
9360
9361 > <Fsp3Carbons>
9362 0.65
9363
9364 > <Sp3Carbons>
9365 13
9366
9367 > <MolecularComplexity>
9368 44
9369
9370 $$$$
9371 Cefazedone
9372 NPC 12051113412D
9373
9374 35 38 0 0 0 0 999 V2000
9375 4.0463 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9376 4.1325 1.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9377 4.9395 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9378 5.3520 1.0211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9379 4.8000 0.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9380 -0.3511 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9381 -0.3511 -0.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9382 -3.3251 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9383 -4.1220 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9384 -4.7054 -0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9385 -4.4918 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9386 -3.6949 -1.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9387 -3.1116 -1.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9388 -4.3355 0.5737 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9389 -5.5022 -0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9390 -5.0752 -2.1868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9391 -2.3147 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9392 -1.7313 -0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9393 -0.9344 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9394 -1.9449 -0.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9395 0.5473 -1.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9396 0.4739 0.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9397 0.4739 -0.4940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9398 1.1884 -0.9065 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9399 1.9029 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9400 1.9029 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9401 1.1884 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9402 -0.9344 0.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9403 1.1884 1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9404 1.9029 1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9405 0.4739 1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9406 2.6173 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9407 3.3318 0.3310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9408 5.2750 2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9409 -0.1376 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9410 3 4 2 0 0 0 0
9411 13 17 1 0 0 0 0
9412 4 5 1 0 0 0 0
9413 17 18 1 0 0 0 0
9414 8 9 2 0 0 0 0
9415 18 19 1 0 0 0 0
9416 5 1 2 0 0 0 0
9417 18 20 2 0 0 0 0
9418 7 19 1 6 0 0 0
9419 9 10 1 0 0 0 0
9420 23 21 1 1 0 0 0
9421 22 23 1 0 0 0 0
9422 2 3 1 0 0 0 0
9423 10 11 1 0 0 0 0
9424 6 7 1 0 0 0 0
9425 11 12 2 0 0 0 0
9426 1 2 1 0 0 0 0
9427 12 13 1 0 0 0 0
9428 22 27 1 0 0 0 0
9429 23 24 1 0 0 0 0
9430 24 25 1 0 0 0 0
9431 25 26 1 0 0 0 0
9432 26 27 2 0 0 0 0
9433 13 8 1 0 0 0 0
9434 6 28 2 0 0 0 0
9435 27 29 1 0 0 0 0
9436 9 14 1 0 0 0 0
9437 29 30 1 0 0 0 0
9438 7 23 1 0 0 0 0
9439 29 31 2 0 0 0 0
9440 10 15 2 0 0 0 0
9441 26 32 1 0 0 0 0
9442 22 6 1 0 0 0 0
9443 32 33 1 0 0 0 0
9444 33 1 1 0 0 0 0
9445 11 16 1 0 0 0 0
9446 3 34 1 0 0 0 0
9447 7 35 1 1 0 0 0
9448 M END
9449 > <Name>
9450 Cefazedone
9451
9452 > <MolecularFormula>
9453 C18H15Cl2N5O5S3
9454
9455 > <MolecularWeight>
9456 548.44
9457
9458 > <ExactMass>
9459 546.9612
9460
9461 > <HeavyAtoms>
9462 33
9463
9464 > <Rings>
9465 4
9466
9467 > <AromaticRings>
9468 2
9469
9470 > <MolecularVolume>
9471 409.86
9472
9473 > <RotatableBonds>
9474 7
9475
9476 > <HydrogenBondDonors>
9477 2
9478
9479 > <HydrogenBondAcceptors>
9480 10
9481
9482 > <SLogP>
9483 3.89
9484
9485 > <SMR>
9486 127.89
9487
9488 > <TPSA>
9489 134.49
9490
9491 > <Fsp3Carbons>
9492 0.33
9493
9494 > <Sp3Carbons>
9495 6
9496
9497 > <MolecularComplexity>
9498 80
9499
9500 $$$$
9501 Menatetrenone
9502 NPC 12051113412D
9503
9504 33 34 0 0 0 0 999 V2000
9505 -5.0013 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9506 -5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9507 -5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9508 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9509 -4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9510 -3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9511 -3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9512 -4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9513 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9514 -2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9515 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9516 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9517 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9518 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9519 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9520 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9521 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9522 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9523 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9524 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9525 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9526 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9527 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9528 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9529 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9530 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9531 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9532 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9533 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9534 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9535 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9536 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9537 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9538 1 2 1 0 0 0 0
9539 2 3 1 0 0 0 0
9540 2 4 2 0 0 0 0
9541 4 5 1 0 0 0 0
9542 5 6 1 0 0 0 0
9543 6 7 1 0 0 0 0
9544 7 8 1 0 0 0 0
9545 7 9 2 0 0 0 0
9546 9 10 1 0 0 0 0
9547 10 11 1 0 0 0 0
9548 11 12 1 0 0 0 0
9549 12 13 1 0 0 0 0
9550 12 14 2 0 0 0 0
9551 14 15 1 0 0 0 0
9552 15 16 1 0 0 0 0
9553 16 17 1 0 0 0 0
9554 17 18 1 0 0 0 0
9555 17 19 2 0 0 0 0
9556 19 20 1 0 0 0 0
9557 20 21 1 0 0 0 0
9558 21 22 2 0 0 0 0
9559 22 23 1 0 0 0 0
9560 22 24 1 0 0 0 0
9561 24 25 2 0 0 0 0
9562 24 26 1 0 0 0 0
9563 26 27 2 0 0 0 0
9564 27 28 1 0 0 0 0
9565 28 29 2 0 0 0 0
9566 29 30 1 0 0 0 0
9567 30 31 2 0 0 0 0
9568 26 31 1 0 0 0 0
9569 31 32 1 0 0 0 0
9570 21 32 1 0 0 0 0
9571 32 33 2 0 0 0 0
9572 M END
9573 > <Name>
9574 Menatetrenone
9575
9576 > <MolecularFormula>
9577 C31H40O2
9578
9579 > <MolecularWeight>
9580 444.65
9581
9582 > <ExactMass>
9583 444.3028
9584
9585 > <HeavyAtoms>
9586 33
9587
9588 > <Rings>
9589 2
9590
9591 > <AromaticRings>
9592 1
9593
9594 > <MolecularVolume>
9595 500.42
9596
9597 > <RotatableBonds>
9598 11
9599
9600 > <HydrogenBondDonors>
9601 0
9602
9603 > <HydrogenBondAcceptors>
9604 2
9605
9606 > <SLogP>
9607 8.92
9608
9609 > <SMR>
9610 140.82
9611
9612 > <TPSA>
9613 34.14
9614
9615 > <Fsp3Carbons>
9616 0.42
9617
9618 > <Sp3Carbons>
9619 13
9620
9621 > <MolecularComplexity>
9622 33
9623
9624 $$$$
9625 Eclanamine
9626 NPC 12051113412D
9627
9628 21 22 0 0 0 0 999 V2000
9629 5.3137 -4.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9630 5.8394 -5.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9631 5.4892 -6.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9632 4.5004 -4.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9633 5.6014 -3.8921 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
9634 4.9195 -3.0656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9635 4.0974 -2.9757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9636 3.9275 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9637 4.6379 -1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9638 5.2520 -2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9639 3.5473 -3.5900 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
9640 3.5459 -4.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9641 2.7373 -3.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9642 6.4147 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9643 6.7025 -2.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9644 7.5159 -2.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9645 8.0414 -3.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9646 7.7537 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9647 6.9403 -4.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9648 8.8547 -3.3429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9649 7.8035 -2.0709 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9650 1 2 1 0 0 0 0
9651 2 3 1 0 0 0 0
9652 1 4 2 0 0 0 0
9653 1 5 1 0 0 0 0
9654 6 7 1 0 0 0 0
9655 7 8 1 0 0 0 0
9656 8 9 1 0 0 0 0
9657 9 10 1 0 0 0 0
9658 6 10 1 0 0 0 0
9659 11 12 1 0 0 0 0
9660 11 13 1 0 0 0 0
9661 7 11 1 6 0 0 0
9662 6 5 1 1 0 0 0
9663 14 15 1 0 0 0 0
9664 15 16 2 0 0 0 0
9665 16 17 1 0 0 0 0
9666 17 18 2 0 0 0 0
9667 18 19 1 0 0 0 0
9668 14 19 2 0 0 0 0
9669 17 20 1 0 0 0 0
9670 16 21 1 0 0 0 0
9671 5 14 1 0 0 0 0
9672 M END
9673 > <Name>
9674 Eclanamine
9675
9676 > <MolecularFormula>
9677 C16H22Cl2N2O
9678
9679 > <MolecularWeight>
9680 329.26
9681
9682 > <ExactMass>
9683 328.1109
9684
9685 > <HeavyAtoms>
9686 21
9687
9688 > <Rings>
9689 2
9690
9691 > <AromaticRings>
9692 1
9693
9694 > <MolecularVolume>
9695 300.39
9696
9697 > <RotatableBonds>
9698 4
9699
9700 > <HydrogenBondDonors>
9701 0
9702
9703 > <HydrogenBondAcceptors>
9704 3
9705
9706 > <SLogP>
9707 4.79
9708
9709 > <SMR>
9710 90.38
9711
9712 > <TPSA>
9713 23.55
9714
9715 > <Fsp3Carbons>
9716 0.56
9717
9718 > <Sp3Carbons>
9719 9
9720
9721 > <MolecularComplexity>
9722 52
9723
9724 $$$$
9725 Delmadinone acetate
9726 NPC 12051113412D
9727
9728 31 34 0 0 0 0 999 V2000
9729 3.0682 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9730 2.7220 1.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9731 3.1974 2.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9732 1.9004 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9733 1.4250 0.8275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9734 1.9099 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9735 1.4250 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9736 0.6403 -0.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9737 -0.0741 -0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9738 -0.0741 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9739 -0.7886 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9740 -0.7886 -2.7274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9741 -1.5031 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9742 -2.2175 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9743 -2.9320 -1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9744 -3.6465 -1.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9745 -2.9320 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9746 -2.2175 -0.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9747 -1.5031 -0.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9748 -1.5031 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9749 -0.7886 -0.2524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9750 -0.7886 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9751 -0.0741 0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9752 0.6403 0.5726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9753 0.5816 1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9754 1.4366 1.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9755 0.7281 2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9756 2.1569 2.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9757 -0.7886 -1.0774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9758 -0.0741 0.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9759 0.7265 -1.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9760 1 2 1 0 0 0 0
9761 2 3 2 0 0 0 0
9762 2 4 1 0 0 0 0
9763 5 6 1 0 0 0 0
9764 6 7 1 0 0 0 0
9765 7 8 1 0 0 0 0
9766 8 9 1 0 0 0 0
9767 9 10 1 0 0 0 0
9768 10 11 2 0 0 0 0
9769 11 12 1 0 0 0 0
9770 11 13 1 0 0 0 0
9771 13 14 2 0 0 0 0
9772 14 15 1 0 0 0 0
9773 15 16 2 0 0 0 0
9774 15 17 1 0 0 0 0
9775 17 18 2 0 0 0 0
9776 18 19 1 0 0 0 0
9777 13 19 1 0 0 0 0
9778 19 20 1 1 0 0 0
9779 19 21 1 0 0 0 0
9780 9 21 1 0 0 0 0
9781 21 22 1 0 0 0 0
9782 22 23 1 0 0 0 0
9783 23 24 1 0 0 0 0
9784 5 24 1 0 0 0 0
9785 8 24 1 0 0 0 0
9786 24 25 1 1 0 0 0
9787 5 26 1 0 0 0 0
9788 26 27 1 0 0 0 0
9789 26 28 2 0 0 0 0
9790 21 29 1 6 0 0 0
9791 9 30 1 1 0 0 0
9792 8 31 1 6 0 0 0
9793 5 4 1 6 0 0 0
9794 M END
9795 > <Name>
9796 Delmadinone acetate
9797
9798 > <MolecularFormula>
9799 C23H27ClO4
9800
9801 > <MolecularWeight>
9802 402.91
9803
9804 > <ExactMass>
9805 402.1598
9806
9807 > <HeavyAtoms>
9808 28
9809
9810 > <Rings>
9811 4
9812
9813 > <AromaticRings>
9814 0
9815
9816 > <MolecularVolume>
9817 391.55
9818
9819 > <RotatableBonds>
9820 3
9821
9822 > <HydrogenBondDonors>
9823 0
9824
9825 > <HydrogenBondAcceptors>
9826 4
9827
9828 > <SLogP>
9829 4.81
9830
9831 > <SMR>
9832 107.01
9833
9834 > <TPSA>
9835 60.44
9836
9837 > <Fsp3Carbons>
9838 0.61
9839
9840 > <Sp3Carbons>
9841 14
9842
9843 > <MolecularComplexity>
9844 42
9845
9846 $$$$
9847 Enprostil
9848 NPC 12051113412D
9849
9850 29 30 0 0 1 0 999 V2000
9851 -0.4226 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9852 0.2919 -9.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9853 1.0063 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9854 1.0063 -10.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9855 1.7208 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9856 2.4353 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9857 3.1497 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9858 3.8642 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9859 4.5787 -9.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9860 5.2931 -9.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9861 6.0076 -9.9870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9862 6.7613 -9.6515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9863 6.9328 -8.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9864 7.7174 -8.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9865 7.8890 -7.7826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9866 7.2759 -7.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9867 8.6736 -7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9868 8.8451 -6.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9869 9.6297 -6.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9870 9.8013 -5.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9871 10.5859 -5.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9872 11.1990 -5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9873 11.0275 -6.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9874 10.2428 -7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9875 7.3133 -10.2646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9876 8.1338 -10.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9877 6.9008 -10.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9878 6.0939 -10.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9879 5.4808 -11.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9880 1 2 1 0 0 0 0
9881 2 3 1 0 0 0 0
9882 3 4 2 0 0 0 0
9883 3 5 1 0 0 0 0
9884 5 6 1 0 0 0 0
9885 6 7 1 0 0 0 0
9886 7 8 2 0 0 0 0
9887 8 9 2 0 0 0 0
9888 9 10 1 0 0 0 0
9889 11 10 1 1 0 0 0
9890 11 12 1 0 0 0 0
9891 12 13 1 6 0 0 0
9892 13 14 2 0 0 0 0
9893 14 15 1 0 0 0 0
9894 15 16 1 6 0 0 0
9895 15 17 1 0 0 0 0
9896 17 18 1 0 0 0 0
9897 18 19 1 0 0 0 0
9898 19 20 2 0 0 0 0
9899 20 21 1 0 0 0 0
9900 21 22 2 0 0 0 0
9901 22 23 1 0 0 0 0
9902 23 24 2 0 0 0 0
9903 19 24 1 0 0 0 0
9904 12 25 1 0 0 0 0
9905 25 26 1 1 0 0 0
9906 25 27 1 0 0 0 0
9907 27 28 1 0 0 0 0
9908 11 28 1 0 0 0 0
9909 28 29 2 0 0 0 0
9910 M END
9911 > <Name>
9912 Enprostil
9913
9914 > <MolecularFormula>
9915 C23H28O6
9916
9917 > <MolecularWeight>
9918 400.46
9919
9920 > <ExactMass>
9921 400.1886
9922
9923 > <HeavyAtoms>
9924 29
9925
9926 > <Rings>
9927 2
9928
9929 > <AromaticRings>
9930 1
9931
9932 > <MolecularVolume>
9933 402.46
9934
9935 > <RotatableBonds>
9936 11
9937
9938 > <HydrogenBondDonors>
9939 2
9940
9941 > <HydrogenBondAcceptors>
9942 6
9943
9944 > <SLogP>
9945 3.46
9946
9947 > <SMR>
9948 109.73
9949
9950 > <TPSA>
9951 93.06
9952
9953 > <Fsp3Carbons>
9954 0.43
9955
9956 > <Sp3Carbons>
9957 10
9958
9959 > <MolecularComplexity>
9960 44
9961
9962 $$$$
9963 Tosifen
9964 NPC 12051113412D
9965
9966 24 25 0 0 0 0 999 V2000
9967 -2.0965 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9968 -1.5221 -0.2857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9969 -2.8984 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9970 -1.8924 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9971 -0.8136 0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9972 -1.0556 -0.9505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9973 -2.1548 -0.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9974 -3.4903 0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9975 -2.4756 1.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9976 -0.1254 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9977 -3.2803 1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9978 0.5774 0.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9979 -0.1254 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9980 -3.8460 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9981 1.2976 -0.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9982 1.9974 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9983 1.2976 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9984 2.7176 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9985 3.4261 0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986 2.7176 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9987 4.1551 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9988 3.4436 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9989 4.1551 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990 1.3004 -1.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9991 1 2 1 0 0 0 0
9992 1 3 2 0 0 0 0
9993 1 4 1 0 0 0 0
9994 2 5 1 0 0 0 0
9995 2 6 2 0 0 0 0
9996 2 7 2 0 0 0 0
9997 3 8 1 0 0 0 0
9998 4 9 2 0 0 0 0
9999 5 10 1 0 0 0 0
10000 8 11 2 0 0 0 0
10001 10 12 1 0 0 0 0
10002 10 13 2 0 0 0 0
10003 11 14 1 0 0 0 0
10004 12 15 1 0 0 0 0
10005 15 16 1 0 0 0 0
10006 15 17 1 6 0 0 0
10007 16 18 1 0 0 0 0
10008 18 19 1 0 0 0 0
10009 18 20 2 0 0 0 0
10010 19 21 2 0 0 0 0
10011 20 22 1 0 0 0 0
10012 21 23 1 0 0 0 0
10013 9 11 1 0 0 0 0
10014 22 23 2 0 0 0 0
10015 15 24 1 6 0 0 0
10016 M END
10017 > <Name>
10018 Tosifen
10019
10020 > <MolecularFormula>
10021 C17H20N2O3S
10022
10023 > <MolecularWeight>
10024 332.42
10025
10026 > <ExactMass>
10027 332.1195
10028
10029 > <HeavyAtoms>
10030 23
10031
10032 > <Rings>
10033 2
10034
10035 > <AromaticRings>
10036 2
10037
10038 > <MolecularVolume>
10039 304.54
10040
10041 > <RotatableBonds>
10042 6
10043
10044 > <HydrogenBondDonors>
10045 2
10046
10047 > <HydrogenBondAcceptors>
10048 5
10049
10050 > <SLogP>
10051 3.98
10052
10053 > <SMR>
10054 90.20
10055
10056 > <TPSA>
10057 75.27
10058
10059 > <Fsp3Carbons>
10060 0.24
10061
10062 > <Sp3Carbons>
10063 4
10064
10065 > <MolecularComplexity>
10066 60
10067
10068 $$$$
10069 Detajmium bitartrate
10070 NPC 12051113412D
10071
10072 33 38 0 0 1 0 999 V2000
10073 -1.1483 1.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10074 -0.6467 0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10075 0.1081 0.2805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10076 0.9568 0.1834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10077 0.9299 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10078 1.5510 0.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10079 2.3941 0.5609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10080 2.9518 1.2006 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
10081 2.9005 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10082 3.5741 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10083 4.3206 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10084 4.9576 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10085 4.8480 -0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10086 4.1015 -0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10087 3.4645 -0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10088 2.6177 -0.2567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10089 2.0701 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10090 1.2841 -1.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10091 1.7136 -0.4411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10092 2.5431 -0.9530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10093 2.9393 -1.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10094 1.0433 -0.3736 0.0000 N 0 3 2 0 0 0 0 0 0 0 0 0
10095 0.3145 -0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10096 -0.5970 0.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10097 -0.8509 -0.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10098 -1.2088 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10099 -2.0928 0.6956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10100 -1.9177 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10101 -2.5117 2.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10102 -2.8805 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10103 -3.4745 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10104 0.2124 -0.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10105 -0.2548 -1.2397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10106 1 2 1 0 0 0 0
10107 3 2 1 6 0 0 0
10108 3 4 1 0 0 0 0
10109 4 5 1 6 0 0 0
10110 6 5 1 1 0 0 0
10111 6 7 1 0 0 0 0
10112 7 8 1 6 0 0 0
10113 8 9 1 0 0 0 0
10114 8 10 1 0 0 0 0
10115 10 11 2 0 0 0 0
10116 11 12 1 0 0 0 0
10117 12 13 2 0 0 0 0
10118 13 14 1 0 0 0 0
10119 14 15 2 0 0 0 0
10120 10 15 1 0 0 0 0
10121 15 16 1 0 0 0 0
10122 7 16 1 0 0 0 0
10123 16 17 1 6 0 0 0
10124 18 17 1 6 0 0 0
10125 18 19 1 0 0 0 0
10126 4 19 1 0 0 0 0
10127 19 20 1 1 0 0 0
10128 16 20 1 0 0 0 0
10129 20 21 1 6 0 0 0
10130 18 22 1 0 0 0 0
10131 6 22 1 0 0 0 0
10132 22 23 1 6 0 0 0
10133 23 24 1 0 0 0 0
10134 24 25 1 6 0 0 0
10135 24 26 1 0 0 0 0
10136 26 27 1 0 0 0 0
10137 27 28 1 0 0 0 0
10138 28 29 1 0 0 0 0
10139 27 30 1 0 0 0 0
10140 30 31 1 0 0 0 0
10141 22 32 1 0 0 0 0
10142 3 32 1 0 0 0 0
10143 32 33 1 6 0 0 0
10144 M CHG 1 22 1
10145 M END
10146 > <Name>
10147 Detajmium bitartrate
10148
10149 > <MolecularFormula>
10150 C27H42N3O3+
10151
10152 > <MolecularWeight>
10153 456.64
10154
10155 > <ExactMass>
10156 456.3226
10157
10158 > <HeavyAtoms>
10159 33
10160
10161 > <Rings>
10162 7
10163
10164 > <AromaticRings>
10165 1
10166
10167 > <MolecularVolume>
10168 439.57
10169
10170 > <RotatableBonds>
10171 7
10172
10173 > <HydrogenBondDonors>
10174 3
10175
10176 > <HydrogenBondAcceptors>
10177 6
10178
10179 > <SLogP>
10180 4.63
10181
10182 > <SMR>
10183 133.85
10184
10185 > <TPSA>
10186 67.17
10187
10188 > <Fsp3Carbons>
10189 0.78
10190
10191 > <Sp3Carbons>
10192 21
10193
10194 > <MolecularComplexity>
10195 70
10196
10197 $$$$
10198 Etynodiol
10199 NPC 12051113412D
10200
10201 26 29 0 0 0 0 999 V2000
10202 2.3362 -2.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10203 2.3362 -1.4906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10204 1.6217 -2.7281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10205 3.1208 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10206 3.1208 -1.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10207 1.6217 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10208 2.3638 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10209 0.9072 -2.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10210 1.6217 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10211 3.6057 -1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10212 3.8745 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10213 3.1032 -0.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10214 0.9072 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10215 0.1927 -2.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10216 0.9072 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10217 0.1927 -3.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10218 -0.5217 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10219 -0.5217 -3.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10220 -1.2362 -2.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10221 -1.2362 -3.5531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10222 -1.9507 -3.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10223 2.4343 -3.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10224 1.5956 -1.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10225 0.9293 -3.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10226 0.1448 -1.8357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10227 4.6574 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10228 1 2 1 0 0 0 0
10229 1 3 1 0 0 0 0
10230 1 4 1 0 0 0 0
10231 2 5 1 0 0 0 0
10232 2 6 1 0 0 0 0
10233 2 7 1 1 0 0 0
10234 3 8 1 0 0 0 0
10235 3 9 1 0 0 0 0
10236 4 10 1 0 0 0 0
10237 5 11 1 6 0 0 0
10238 5 12 1 1 0 0 0
10239 6 13 1 0 0 0 0
10240 8 14 1 0 0 0 0
10241 9 15 1 0 0 0 0
10242 14 16 1 0 0 0 0
10243 14 17 1 0 0 0 0
10244 16 18 2 0 0 0 0
10245 17 19 1 0 0 0 0
10246 18 20 1 0 0 0 0
10247 20 21 1 1 0 0 0
10248 5 10 1 0 0 0 0
10249 8 13 1 0 0 0 0
10250 15 16 1 0 0 0 0
10251 19 20 1 0 0 0 0
10252 1 22 1 6 0 0 0
10253 3 23 1 1 0 0 0
10254 8 24 1 6 0 0 0
10255 14 25 1 1 0 0 0
10256 11 26 3 0 0 0 0
10257 M END
10258 > <Name>
10259 Etynodiol
10260
10261 > <MolecularFormula>
10262 C20H28O2
10263
10264 > <MolecularWeight>
10265 300.44
10266
10267 > <ExactMass>
10268 300.2089
10269
10270 > <HeavyAtoms>
10271 22
10272
10273 > <Rings>
10274 4
10275
10276 > <AromaticRings>
10277 0
10278
10279 > <MolecularVolume>
10280 314.78
10281
10282 > <RotatableBonds>
10283 0
10284
10285 > <HydrogenBondDonors>
10286 2
10287
10288 > <HydrogenBondAcceptors>
10289 2
10290
10291 > <SLogP>
10292 3.86
10293
10294 > <SMR>
10295 87.90
10296
10297 > <TPSA>
10298 40.46
10299
10300 > <Fsp3Carbons>
10301 0.80
10302
10303 > <Sp3Carbons>
10304 16
10305
10306 > <MolecularComplexity>
10307 40
10308
10309 $$$$
10310 Fursultiamine
10311 NPC 12051113412D
10312
10313 26 27 0 0 0 0 999 V2000
10314 -2.3514 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10315 -1.6343 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10316 -3.0651 -0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10317 -2.3514 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10318 -0.9240 -0.2241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10319 -3.7824 -0.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10320 -3.0651 -1.4688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10321 -3.0685 1.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10322 -0.2068 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10323 -0.9275 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10324 -3.7789 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10325 0.5033 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10326 -0.2034 -1.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10327 -0.2172 1.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10328 -4.4961 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10329 1.2205 -0.6240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10330 0.5000 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10331 1.9343 -0.2068 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10332 1.2101 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10333 2.6514 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10334 1.9274 0.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10335 3.3583 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10336 3.6134 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10337 4.0236 -0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10338 4.4374 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10339 4.6926 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10340 1 2 1 0 0 0 0
10341 1 3 2 0 0 0 0
10342 1 4 1 0 0 0 0
10343 2 5 1 0 0 0 0
10344 3 6 1 0 0 0 0
10345 3 7 1 0 0 0 0
10346 4 8 2 0 0 0 0
10347 5 9 1 0 0 0 0
10348 5 10 1 0 0 0 0
10349 6 11 2 0 0 0 0
10350 9 12 2 0 0 0 0
10351 9 13 1 0 0 0 0
10352 10 14 2 0 0 0 0
10353 11 15 1 0 0 0 0
10354 12 16 1 0 0 0 0
10355 12 17 1 0 0 0 0
10356 16 18 1 0 0 0 0
10357 17 19 1 0 0 0 0
10358 18 20 1 0 0 0 0
10359 19 21 1 0 0 0 0
10360 20 22 1 0 0 0 0
10361 22 23 1 0 0 0 0
10362 22 24 1 0 0 0 0
10363 23 25 1 0 0 0 0
10364 24 26 1 0 0 0 0
10365 8 11 1 0 0 0 0
10366 25 26 1 0 0 0 0
10367 M END
10368 > <Name>
10369 Fursultiamine
10370
10371 > <MolecularFormula>
10372 C17H26N4O3S2
10373
10374 > <MolecularWeight>
10375 398.54
10376
10377 > <ExactMass>
10378 398.1446
10379
10380 > <HeavyAtoms>
10381 26
10382
10383 > <Rings>
10384 2
10385
10386 > <AromaticRings>
10387 1
10388
10389 > <MolecularVolume>
10390 361.23
10391
10392 > <RotatableBonds>
10393 9
10394
10395 > <HydrogenBondDonors>
10396 2
10397
10398 > <HydrogenBondAcceptors>
10399 7
10400
10401 > <SLogP>
10402 3.64
10403
10404 > <SMR>
10405 108.20
10406
10407 > <TPSA>
10408 103.64
10409
10410 > <Fsp3Carbons>
10411 0.59
10412
10413 > <Sp3Carbons>
10414 10
10415
10416 > <MolecularComplexity>
10417 74
10418
10419 $$$$
10420 Pirarubicin
10421 NPC 12051113412D
10422
10423 45 50 0 0 1 0 999 V2000
10424 -2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10425 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10426 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10427 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10428 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10429 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10430 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10431 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10432 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10433 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10434 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10435 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10436 3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10437 4.3848 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10438 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10439 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10440 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10441 3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10442 4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10443 5.0013 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10444 5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10445 5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10446 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10447 5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10448 6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10449 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10450 5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10451 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10452 5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10453 4.2868 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10454 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10455 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10456 3.8545 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10457 4.6670 -1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10458 3.3242 -1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10459 3.6064 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10460 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10461 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10462 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10463 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10464 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10465 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10466 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10467 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10468 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10469 1 2 1 0 0 0 0
10470 2 3 1 0 0 0 0
10471 3 4 2 0 0 0 0
10472 4 5 1 0 0 0 0
10473 5 6 2 0 0 0 0
10474 5 7 1 0 0 0 0
10475 7 8 2 0 0 0 0
10476 8 9 1 0 0 0 0
10477 8 10 1 0 0 0 0
10478 10 11 2 0 0 0 0
10479 11 12 1 0 0 0 0
10480 12 13 1 0 0 0 0
10481 13 14 1 6 0 0 0
10482 13 15 1 0 0 0 0
10483 15 16 1 0 0 0 0
10484 10 16 1 0 0 0 0
10485 16 17 1 6 0 0 0
10486 18 17 1 1 0 0 0
10487 18 19 1 0 0 0 0
10488 19 20 1 0 0 0 0
10489 20 21 1 6 0 0 0
10490 20 22 1 0 0 0 0
10491 22 23 1 6 0 0 0
10492 23 24 1 0 0 0 0
10493 24 25 1 0 0 0 0
10494 25 26 1 0 0 0 0
10495 26 27 1 0 0 0 0
10496 27 28 1 0 0 0 0
10497 28 29 1 0 0 0 0
10498 24 29 1 0 0 0 0
10499 22 30 1 0 0 0 0
10500 30 31 1 6 0 0 0
10501 30 32 1 0 0 0 0
10502 18 32 1 0 0 0 0
10503 13 33 1 1 0 0 0
10504 33 34 2 0 0 0 0
10505 33 35 1 0 0 0 0
10506 35 36 1 0 0 0 0
10507 11 37 1 0 0 0 0
10508 37 38 1 0 0 0 0
10509 37 39 2 0 0 0 0
10510 7 39 1 0 0 0 0
10511 39 40 1 0 0 0 0
10512 40 41 2 0 0 0 0
10513 40 42 1 0 0 0 0
10514 4 42 1 0 0 0 0
10515 42 43 2 0 0 0 0
10516 43 44 1 0 0 0 0
10517 44 45 2 0 0 0 0
10518 3 45 1 0 0 0 0
10519 M END
10520 > <Name>
10521 Pirarubicin
10522
10523 > <MolecularFormula>
10524 C32H37NO12
10525
10526 > <MolecularWeight>
10527 627.64
10528
10529 > <ExactMass>
10530 627.2316
10531
10532 > <HeavyAtoms>
10533 45
10534
10535 > <Rings>
10536 6
10537
10538 > <AromaticRings>
10539 2
10540
10541 > <MolecularVolume>
10542 558.92
10543
10544 > <RotatableBonds>
10545 7
10546
10547 > <HydrogenBondDonors>
10548 5
10549
10550 > <HydrogenBondAcceptors>
10551 13
10552
10553 > <SLogP>
10554 3.84
10555
10556 > <SMR>
10557 158.26
10558
10559 > <TPSA>
10560 208.44
10561
10562 > <Fsp3Carbons>
10563 0.53
10564
10565 > <Sp3Carbons>
10566 17
10567
10568 > <MolecularComplexity>
10569 66
10570
10571 $$$$
10572 Montelukast
10573 NPC 12051113412D
10574
10575 41 45 0 0 0 0 999 V2000
10576 3.7731 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10577 2.8567 -1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10578 3.4864 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10579 3.7731 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10580 4.5000 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10581 3.1536 -3.2257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10582 4.5000 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10583 3.1536 -4.0244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10584 3.9061 0.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10585 5.1810 0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10586 2.4829 -4.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10587 3.8192 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10588 1.8123 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10589 2.4829 -5.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10590 4.5308 -4.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10591 1.1263 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10592 1.7918 -5.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10593 5.1810 -4.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10594 0.4505 -4.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10595 1.1263 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10596 5.9336 -4.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10597 5.1810 -5.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10598 -0.2867 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10599 6.6247 -4.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10600 5.9336 -3.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10601 5.8977 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10602 -0.9522 -4.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10603 6.6247 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10604 5.6724 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10605 4.8841 -3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10606 6.7884 -2.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10607 -1.6844 -4.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10608 -0.9522 -3.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10609 -2.3805 -4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10610 -1.6586 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10611 -2.3805 -3.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10612 -3.1128 -4.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10613 -3.0820 -2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10614 -3.8141 -4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10615 -3.8141 -3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10616 -4.5564 -4.4339 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10617 1 2 1 0 0 0 0
10618 1 3 1 0 0 0 0
10619 1 4 1 0 0 0 0
10620 1 5 1 0 0 0 0
10621 4 6 1 0 0 0 0
10622 5 7 1 0 0 0 0
10623 8 6 1 6 0 0 0
10624 7 9 2 0 0 0 0
10625 7 10 1 0 0 0 0
10626 8 11 1 0 0 0 0
10627 8 12 1 0 0 0 0
10628 11 13 1 0 0 0 0
10629 11 14 2 0 0 0 0
10630 12 15 1 0 0 0 0
10631 13 16 2 0 0 0 0
10632 14 17 1 0 0 0 0
10633 15 18 1 0 0 0 0
10634 16 19 1 0 0 0 0
10635 16 20 1 0 0 0 0
10636 18 21 2 0 0 0 0
10637 18 22 1 0 0 0 0
10638 19 23 2 0 0 0 0
10639 21 24 1 0 0 0 0
10640 21 25 1 0 0 0 0
10641 22 26 2 0 0 0 0
10642 23 27 1 0 0 0 0
10643 24 28 2 0 0 0 0
10644 25 29 1 0 0 0 0
10645 25 30 1 0 0 0 0
10646 25 31 1 0 0 0 0
10647 27 32 1 0 0 0 0
10648 27 33 2 0 0 0 0
10649 32 34 2 0 0 0 0
10650 33 35 1 0 0 0 0
10651 34 36 1 0 0 0 0
10652 34 37 1 0 0 0 0
10653 36 38 1 0 0 0 0
10654 37 39 2 0 0 0 0
10655 38 40 2 0 0 0 0
10656 39 41 1 0 0 0 0
10657 2 3 1 0 0 0 0
10658 17 20 2 0 0 0 0
10659 26 28 1 0 0 0 0
10660 35 36 2 0 0 0 0
10661 39 40 1 0 0 0 0
10662 M END
10663 > <Name>
10664 Montelukast
10665
10666 > <MolecularFormula>
10667 C35H36ClNO3S
10668
10669 > <MolecularWeight>
10670 586.18
10671
10672 > <ExactMass>
10673 585.2104
10674
10675 > <HeavyAtoms>
10676 41
10677
10678 > <Rings>
10679 5
10680
10681 > <AromaticRings>
10682 4
10683
10684 > <MolecularVolume>
10685 545.43
10686
10687 > <RotatableBonds>
10688 12
10689
10690 > <HydrogenBondDonors>
10691 2
10692
10693 > <HydrogenBondAcceptors>
10694 4
10695
10696 > <SLogP>
10697 9.23
10698
10699 > <SMR>
10700 171.74
10701
10702 > <TPSA>
10703 70.42
10704
10705 > <Fsp3Carbons>
10706 0.31
10707
10708 > <Sp3Carbons>
10709 11
10710
10711 > <MolecularComplexity>
10712 61
10713
10714 $$$$
10715 Mitomycin
10716 NPC 12051113412D
10717
10718 26 29 0 0 0 0 999 V2000
10719 5.5050 -5.6128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10720 5.0327 -6.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10721 6.2949 -5.8621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10722 4.9907 -4.9594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10723 5.9749 -4.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10724 4.2401 -6.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10725 5.5182 -6.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10726 6.3054 -6.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10727 7.0166 -6.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10728 4.2401 -5.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10729 5.2505 -4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10730 5.9811 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10731 3.5395 -6.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10732 3.5158 -4.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10733 4.6968 -3.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10734 2.8151 -6.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10735 3.5395 -7.2898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10736 2.7968 -5.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10737 3.5000 -4.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10738 4.9355 -2.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10739 2.1092 -6.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10740 2.0803 -4.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10741 5.7360 -2.6001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10742 4.3766 -2.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10743 6.5133 -7.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10744 6.8780 -5.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10745 1 3 1 0 0 0 0
10746 1 4 1 0 0 0 0
10747 1 5 1 6 0 0 0
10748 2 6 1 0 0 0 0
10749 2 7 1 0 0 0 0
10750 3 8 1 0 0 0 0
10751 3 9 1 0 0 0 0
10752 4 10 1 0 0 0 0
10753 4 11 1 1 0 0 0
10754 5 12 1 0 0 0 0
10755 6 13 1 0 0 0 0
10756 10 14 1 0 0 0 0
10757 11 15 1 0 0 0 0
10758 13 16 1 0 0 0 0
10759 13 17 2 0 0 0 0
10760 14 18 1 0 0 0 0
10761 14 19 2 0 0 0 0
10762 15 20 1 0 0 0 0
10763 16 21 1 0 0 0 0
10764 18 22 1 0 0 0 0
10765 20 23 1 0 0 0 0
10766 20 24 2 0 0 0 0
10767 6 10 2 0 0 0 0
10768 7 8 1 0 0 0 0
10769 8 9 1 0 0 0 0
10770 16 18 2 0 0 0 0
10771 8 25 1 6 0 0 0
10772 1 2 1 0 0 0 0
10773 3 26 1 6 0 0 0
10774 M END
10775 > <Name>
10776 Mitomycin
10777
10778 > <MolecularFormula>
10779 C15H18N4O5
10780
10781 > <MolecularWeight>
10782 334.33
10783
10784 > <ExactMass>
10785 334.1277
10786
10787 > <HeavyAtoms>
10788 24
10789
10790 > <Rings>
10791 4
10792
10793 > <AromaticRings>
10794 0
10795
10796 > <MolecularVolume>
10797 293.37
10798
10799 > <RotatableBonds>
10800 4
10801
10802 > <HydrogenBondDonors>
10803 3
10804
10805 > <HydrogenBondAcceptors>
10806 9
10807
10808 > <SLogP>
10809 -0.22
10810
10811 > <SMR>
10812 82.63
10813
10814 > <TPSA>
10815 146.89
10816
10817 > <Fsp3Carbons>
10818 0.53
10819
10820 > <Sp3Carbons>
10821 8
10822
10823 > <MolecularComplexity>
10824 66
10825
10826 $$$$
10827 Descinolone acetonide
10828 NPC 12051113412D
10829
10830 33 37 0 0 0 0 999 V2000
10831 1.2109 0.7517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10832 0.4263 0.4845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10833 1.6958 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10834 2.7475 1.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10835 1.2140 1.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10836 0.4263 -0.3282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10837 -0.2852 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10838 0.4263 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10839 2.8118 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10840 3.5816 0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10841 0.7203 2.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10842 2.0114 1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10843 -0.2852 -0.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10844 -1.0089 0.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10845 3.9373 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10846 4.0017 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10847 -1.0089 -0.3282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10848 -0.2852 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10849 -1.6653 0.8832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10850 -1.7327 -0.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10851 -1.0089 -1.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10852 -1.0089 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10853 -1.7327 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10854 -2.4565 -0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10855 -1.7205 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10856 -2.4565 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10857 -3.1771 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10858 -3.1771 -1.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10859 -3.7476 -1.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10860 0.4877 -0.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10861 -1.0243 1.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10862 1.2109 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10863 -0.2882 0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10864 1 4 1 6 0 0 0
10865 1 5 1 1 0 0 0
10866 2 7 1 0 0 0 0
10867 2 8 1 1 0 0 0
10868 3 9 1 6 0 0 0
10869 4 10 1 0 0 0 0
10870 5 11 1 0 0 0 0
10871 5 12 2 0 0 0 0
10872 6 13 1 0 0 0 0
10873 7 14 1 0 0 0 0
10874 10 15 1 0 0 0 0
10875 10 16 1 0 0 0 0
10876 13 17 1 0 0 0 0
10877 13 18 1 0 0 0 0
10878 14 19 1 1 0 0 0
10879 17 20 1 0 0 0 0
10880 17 21 1 6 0 0 0
10881 18 22 1 0 0 0 0
10882 20 23 1 0 0 0 0
10883 20 24 1 0 0 0 0
10884 20 25 1 1 0 0 0
10885 23 26 2 0 0 0 0
10886 24 27 2 0 0 0 0
10887 26 28 1 0 0 0 0
10888 28 29 2 0 0 0 0
10889 9 10 1 0 0 0 0
10890 14 17 1 0 0 0 0
10891 22 23 1 0 0 0 0
10892 27 28 1 0 0 0 0
10893 6 30 1 6 0 0 0
10894 14 31 1 6 0 0 0
10895 6 32 1 0 0 0 0
10896 2 6 1 0 0 0 0
10897 1 2 1 0 0 0 0
10898 32 3 1 0 0 0 0
10899 1 3 1 0 0 0 0
10900 13 33 1 1 0 0 0
10901 M END
10902 > <Name>
10903 Descinolone acetonide
10904
10905 > <MolecularFormula>
10906 C24H31FO5
10907
10908 > <MolecularWeight>
10909 418.50
10910
10911 > <ExactMass>
10912 418.2156
10913
10914 > <HeavyAtoms>
10915 30
10916
10917 > <Rings>
10918 5
10919
10920 > <AromaticRings>
10921 0
10922
10923 > <MolecularVolume>
10924 401.42
10925
10926 > <RotatableBonds>
10927 1
10928
10929 > <HydrogenBondDonors>
10930 1
10931
10932 > <HydrogenBondAcceptors>
10933 5
10934
10935 > <SLogP>
10936 4.88
10937
10938 > <SMR>
10939 109.75
10940
10941 > <TPSA>
10942 76.97
10943
10944 > <Fsp3Carbons>
10945 0.75
10946
10947 > <Sp3Carbons>
10948 18
10949
10950 > <MolecularComplexity>
10951 52
10952
10953 $$$$
10954 Dromostanolone propionate
10955 NPC 12051113412D
10956
10957 29 32 0 0 0 0 999 V2000
10958 0.0968 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10959 -0.6151 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10960 0.8089 -0.2820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10961 0.0968 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10962 -1.3329 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10963 -0.6151 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10964 0.8089 0.5326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10965 1.5921 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10966 -0.6151 -1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10967 -1.3329 -1.5209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10968 -2.0421 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10969 -1.3329 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10970 0.0968 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10971 1.5921 0.7917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10972 0.8914 1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10973 2.0791 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10974 -2.0421 -1.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10975 -2.7626 -0.6950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10976 1.8484 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10977 -2.7626 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10978 -3.4803 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10979 2.6572 1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10980 -3.4803 -1.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10981 2.9136 2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10982 3.2098 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10983 3.7196 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10984 0.0968 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10985 -1.3329 -2.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10986 1.0224 -1.0789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10987 1 2 1 0 0 0 0
10988 1 3 1 0 0 0 0
10989 1 4 1 0 0 0 0
10990 2 5 1 0 0 0 0
10991 2 6 1 0 0 0 0
10992 3 7 1 0 0 0 0
10993 3 8 1 0 0 0 0
10994 4 9 1 0 0 0 0
10995 5 10 1 0 0 0 0
10996 5 11 1 0 0 0 0
10997 5 12 1 1 0 0 0
10998 6 13 1 0 0 0 0
10999 7 14 1 0 0 0 0
11000 7 15 1 1 0 0 0
11001 8 16 1 0 0 0 0
11002 10 17 1 0 0 0 0
11003 11 18 1 0 0 0 0
11004 14 19 1 1 0 0 0
11005 17 20 1 0 0 0 0
11006 18 21 1 6 0 0 0
11007 19 22 1 0 0 0 0
11008 20 23 2 0 0 0 0
11009 22 24 1 0 0 0 0
11010 22 25 2 0 0 0 0
11011 24 26 1 0 0 0 0
11012 7 13 1 0 0 0 0
11013 9 10 1 0 0 0 0
11014 14 16 1 0 0 0 0
11015 18 20 1 0 0 0 0
11016 1 27 1 1 0 0 0
11017 10 28 1 6 0 0 0
11018 3 29 1 6 0 0 0
11019 M END
11020 > <Name>
11021 Dromostanolone propionate
11022
11023 > <MolecularFormula>
11024 C23H36O3
11025
11026 > <MolecularWeight>
11027 360.53
11028
11029 > <ExactMass>
11030 360.2664
11031
11032 > <HeavyAtoms>
11033 26
11034
11035 > <Rings>
11036 4
11037
11038 > <AromaticRings>
11039 0
11040
11041 > <MolecularVolume>
11042 378.11
11043
11044 > <RotatableBonds>
11045 3
11046
11047 > <HydrogenBondDonors>
11048 0
11049
11050 > <HydrogenBondAcceptors>
11051 3
11052
11053 > <SLogP>
11054 5.45
11055
11056 > <SMR>
11057 101.96
11058
11059 > <TPSA>
11060 43.37
11061
11062 > <Fsp3Carbons>
11063 0.91
11064
11065 > <Sp3Carbons>
11066 21
11067
11068 > <MolecularComplexity>
11069 34
11070
11071 $$$$
11072 Enalapril
11073 NPC 12051113412D
11074
11075 27 28 0 0 1 0 999 V2000
11076 -1.3879 2.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11077 -0.6807 2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11078 -0.6951 1.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11079 0.0121 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11080 0.7336 1.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11081 -0.0024 0.3059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11082 -0.7239 -0.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11083 -1.4311 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11084 -2.1526 -0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11085 -2.1670 -0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11086 -2.8886 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11087 -3.5958 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11088 -3.5813 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11089 -2.8598 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11090 0.7048 -0.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11091 1.4264 0.2809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11092 1.4408 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11093 2.1335 -0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11094 2.1192 -0.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11095 2.8552 0.2560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11096 2.9556 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11097 3.7655 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11098 4.1654 0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11099 3.6028 -0.0926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11100 3.7603 -0.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11101 3.1376 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11102 4.5403 -1.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11103 1 2 1 0 0 0 0
11104 2 3 1 0 0 0 0
11105 3 4 1 0 0 0 0
11106 4 5 2 0 0 0 0
11107 6 7 1 0 0 0 0
11108 7 8 1 0 0 0 0
11109 8 9 1 0 0 0 0
11110 9 10 1 0 0 0 0
11111 10 11 2 0 0 0 0
11112 11 12 1 0 0 0 0
11113 12 13 2 0 0 0 0
11114 13 14 1 0 0 0 0
11115 9 14 2 0 0 0 0
11116 6 15 1 0 0 0 0
11117 15 16 1 0 0 0 0
11118 16 17 1 1 0 0 0
11119 16 18 1 0 0 0 0
11120 18 19 2 0 0 0 0
11121 18 20 1 0 0 0 0
11122 20 21 1 0 0 0 0
11123 21 22 1 0 0 0 0
11124 22 23 1 0 0 0 0
11125 23 24 1 0 0 0 0
11126 20 24 1 0 0 0 0
11127 24 25 1 1 0 0 0
11128 25 26 1 0 0 0 0
11129 25 27 2 0 0 0 0
11130 6 4 1 1 0 0 0
11131 M END
11132 > <Name>
11133 Enalapril
11134
11135 > <MolecularFormula>
11136 C20H28N2O5
11137
11138 > <MolecularWeight>
11139 376.45
11140
11141 > <ExactMass>
11142 376.1998
11143
11144 > <HeavyAtoms>
11145 27
11146
11147 > <Rings>
11148 2
11149
11150 > <AromaticRings>
11151 1
11152
11153 > <MolecularVolume>
11154 369.05
11155
11156 > <RotatableBonds>
11157 10
11158
11159 > <HydrogenBondDonors>
11160 2
11161
11162 > <HydrogenBondAcceptors>
11163 7
11164
11165 > <SLogP>
11166 3.03
11167
11168 > <SMR>
11169 102.67
11170
11171 > <TPSA>
11172 95.94
11173
11174 > <Fsp3Carbons>
11175 0.55
11176
11177 > <Sp3Carbons>
11178 11
11179
11180 > <MolecularComplexity>
11181 57
11182
11183 $$$$
11184 Ibacitabine
11185 NPC 12051113412D
11186
11187 17 18 0 0 0 0 999 V2000
11188 7.3071 -5.6612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11189 7.3446 -3.8851 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
11190 6.2912 -5.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11191 6.9117 -6.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11192 6.6389 -3.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11193 8.0536 -3.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11194 5.2685 -5.6612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11195 5.6503 -6.4350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11196 6.6389 -2.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11197 5.9332 -3.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11198 8.0502 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11199 4.6651 -5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11200 5.3707 -7.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11201 7.3446 -2.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11202 3.7958 -5.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11203 7.3412 -1.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11204 8.7546 -2.2432 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
11205 1 2 1 1 0 0 0
11206 1 3 1 0 0 0 0
11207 1 4 1 0 0 0 0
11208 2 5 1 0 0 0 0
11209 2 6 1 0 0 0 0
11210 3 7 1 0 0 0 0
11211 4 8 1 0 0 0 0
11212 5 9 1 0 0 0 0
11213 5 10 2 0 0 0 0
11214 6 11 2 0 0 0 0
11215 7 12 1 1 0 0 0
11216 8 13 1 6 0 0 0
11217 9 14 2 0 0 0 0
11218 12 15 1 0 0 0 0
11219 14 16 1 0 0 0 0
11220 7 8 1 0 0 0 0
11221 11 14 1 0 0 0 0
11222 11 17 1 0 0 0 0
11223 M END
11224 > <Name>
11225 Ibacitabine
11226
11227 > <MolecularFormula>
11228 C9H12IN3O4
11229
11230 > <MolecularWeight>
11231 353.11
11232
11233 > <ExactMass>
11234 352.9872
11235
11236 > <HeavyAtoms>
11237 17
11238
11239 > <Rings>
11240 2
11241
11242 > <AromaticRings>
11243 1
11244
11245 > <MolecularVolume>
11246 214.16
11247
11248 > <RotatableBonds>
11249 2
11250
11251 > <HydrogenBondDonors>
11252 3
11253
11254 > <HydrogenBondAcceptors>
11255 7
11256
11257 > <SLogP>
11258 0.83
11259
11260 > <SMR>
11261 68.87
11262
11263 > <TPSA>
11264 112.67
11265
11266 > <Fsp3Carbons>
11267 0.56
11268
11269 > <Sp3Carbons>
11270 5
11271
11272 > <MolecularComplexity>
11273 73
11274
11275 $$$$
11276 Biapenem
11277 NPC 12051113412D
11278
11279 26 29 0 0 0 0 999 V2000
11280 0.3141 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11281 -0.1709 -1.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11282 -0.1709 0.0912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11283 -0.9555 -0.1638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11284 -0.9555 -0.9888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11285 -1.7805 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11286 -1.7805 -0.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11287 2.8211 2.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11288 3.1567 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11289 2.0006 2.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11290 1.8291 1.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11291 2.5436 1.0314 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11292 2.3720 0.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11293 1.5516 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11294 1.2160 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11295 1.1391 -0.5763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11296 0.0841 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11297 0.8910 -2.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11298 -0.4680 -2.6414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11299 -2.5102 0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11300 -2.5417 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11301 -2.3639 -1.5721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11302 0.0841 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11303 -2.1654 0.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11304 -3.2084 -0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11305 -0.9316 0.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11306 3 1 1 0 0 0 0
11307 5 6 1 0 0 0 0
11308 6 7 1 0 0 0 0
11309 13 14 1 0 0 0 0
11310 14 15 1 0 0 0 0
11311 15 11 1 0 0 0 0
11312 12 13 1 0 0 0 0
11313 7 4 1 0 0 0 0
11314 14 16 1 0 0 0 0
11315 16 1 1 0 0 0 0
11316 8 9 1 0 0 0 0
11317 2 17 1 0 0 0 0
11318 2 5 1 0 0 0 0
11319 17 18 2 0 0 0 0
11320 4 5 1 0 0 0 0
11321 17 19 1 0 0 0 0
11322 1 2 2 0 0 0 0
11323 7 20 1 0 0 0 0
11324 11 10 1 0 0 0 0
11325 20 21 1 0 0 0 0
11326 10 8 2 0 0 0 0
11327 6 22 2 0 0 0 0
11328 9 12 2 0 0 0 0
11329 3 23 1 1 0 0 0
11330 11 12 1 0 0 0 0
11331 7 24 1 1 0 0 0
11332 20 25 1 6 0 0 0
11333 4 3 1 0 0 0 0
11334 4 26 1 6 0 0 0
11335 M CHG 2 12 1 19 -1
11336 M END
11337 > <Name>
11338 Biapenem
11339
11340 > <MolecularFormula>
11341 C15H18N4O4S
11342
11343 > <MolecularWeight>
11344 350.39
11345
11346 > <ExactMass>
11347 350.1049
11348
11349 > <HeavyAtoms>
11350 24
11351
11352 > <Rings>
11353 4
11354
11355 > <AromaticRings>
11356 1
11357
11358 > <MolecularVolume>
11359 292.19
11360
11361 > <RotatableBonds>
11362 4
11363
11364 > <HydrogenBondDonors>
11365 1
11366
11367 > <HydrogenBondAcceptors>
11368 8
11369
11370 > <SLogP>
11371 -0.40
11372
11373 > <SMR>
11374 85.16
11375
11376 > <TPSA>
11377 102.37
11378
11379 > <Fsp3Carbons>
11380 0.60
11381
11382 > <Sp3Carbons>
11383 9
11384
11385 > <MolecularComplexity>
11386 68
11387
11388 $$$$
11389 Orotirelin
11390 NPC 12051113412D
11391
11392 28 30 0 0 0 0 999 V2000
11393 2.1016 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11394 1.4286 -3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11395 1.6852 -4.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11396 2.5139 -4.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11397 2.7706 -3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11398 2.3948 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11399 3.2194 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11400 3.4761 -1.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11401 2.8071 -1.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11402 2.1424 -1.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11403 -3.5527 -1.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11404 -2.8405 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11405 -2.1238 -1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11406 -1.4137 -1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11407 -1.4141 -0.7259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11408 -2.1307 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11409 -2.8470 -0.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11410 -2.1366 0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11411 -0.7039 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11412 -0.7080 -2.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11413 0.0083 -1.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11414 0.7205 -1.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11415 1.4327 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11416 1.4286 -0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11417 2.7988 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11418 2.0824 -0.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11419 3.5110 -0.2249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11420 0.7164 -3.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11421 3 4 1 0 0 0 0
11422 4 5 2 0 0 0 0
11423 12 17 1 0 0 0 0
11424 13 14 2 0 0 0 0
11425 14 15 1 0 0 0 0
11426 15 16 1 0 0 0 0
11427 16 17 1 0 0 0 0
11428 7 8 1 0 0 0 0
11429 16 18 2 0 0 0 0
11430 8 9 1 0 0 0 0
11431 14 19 1 0 0 0 0
11432 9 10 1 0 0 0 0
11433 19 20 2 0 0 0 0
11434 10 6 1 0 0 0 0
11435 19 21 1 0 0 0 0
11436 5 1 1 0 0 0 0
11437 21 22 1 0 0 0 0
11438 6 7 1 0 0 0 0
11439 22 23 1 0 0 0 0
11440 23 10 1 0 0 0 0
11441 11 12 2 0 0 0 0
11442 23 24 2 0 0 0 0
11443 12 13 1 0 0 0 0
11444 9 25 1 6 0 0 0
11445 2 3 2 0 0 0 0
11446 25 26 2 0 0 0 0
11447 25 27 1 0 0 0 0
11448 1 2 1 0 0 0 0
11449 22 28 1 6 0 0 0
11450 28 2 1 0 0 0 0
11451 M END
11452 > <Name>
11453 Orotirelin
11454
11455 > <MolecularFormula>
11456 C16H19N7O5
11457
11458 > <MolecularWeight>
11459 389.37
11460
11461 > <ExactMass>
11462 389.1448
11463
11464 > <HeavyAtoms>
11465 28
11466
11467 > <Rings>
11468 3
11469
11470 > <AromaticRings>
11471 2
11472
11473 > <MolecularVolume>
11474 326.31
11475
11476 > <RotatableBonds>
11477 6
11478
11479 > <HydrogenBondDonors>
11480 5
11481
11482 > <HydrogenBondAcceptors>
11483 12
11484
11485 > <SLogP>
11486 -0.21
11487
11488 > <SMR>
11489 96.68
11490
11491 > <TPSA>
11492 186.90
11493
11494 > <Fsp3Carbons>
11495 0.38
11496
11497 > <Sp3Carbons>
11498 6
11499
11500 > <MolecularComplexity>
11501 65
11502
11503 $$$$
11504 Rivaroxaban
11505 NPC 12051113412D
11506
11507 29 32 0 0 0 0 999 V2000
11508 -0.1917 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11509 -0.6083 -2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11510 -0.2019 -3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11511 0.6229 -3.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11512 1.0395 -2.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11513 0.6315 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11514 1.8645 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11515 2.2685 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11516 3.0927 -3.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11517 3.5107 -2.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11518 3.0985 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11519 2.2756 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11520 4.3357 -2.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11521 4.8171 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11522 5.6030 -2.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11523 5.6073 -2.1134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11524 4.8241 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11525 6.2679 -3.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11526 4.5723 -1.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11527 1.0469 -1.0671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11528 7.0233 -3.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11529 7.6882 -3.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11530 8.4436 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11531 9.1543 -3.6725 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11532 9.7711 -3.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11533 9.4379 -2.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11534 8.6162 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11535 10.5773 -3.2984 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11536 7.5977 -4.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11537 5 7 1 0 0 0 0
11538 1 2 1 0 0 0 0
11539 7 8 2 0 0 0 0
11540 14 15 1 0 0 0 0
11541 15 16 1 0 0 0 0
11542 16 17 1 0 0 0 0
11543 17 13 1 0 0 0 0
11544 1 6 1 0 0 0 0
11545 15 18 1 1 0 0 0
11546 8 9 1 0 0 0 0
11547 17 19 2 0 0 0 0
11548 2 3 1 0 0 0 0
11549 6 20 2 0 0 0 0
11550 9 10 2 0 0 0 0
11551 18 21 1 0 0 0 0
11552 3 4 1 0 0 0 0
11553 21 22 1 0 0 0 0
11554 10 11 1 0 0 0 0
11555 22 23 1 0 0 0 0
11556 24 25 1 0 0 0 0
11557 4 5 1 0 0 0 0
11558 11 12 2 0 0 0 0
11559 12 7 1 0 0 0 0
11560 5 6 1 0 0 0 0
11561 23 24 1 0 0 0 0
11562 25 26 2 0 0 0 0
11563 26 27 1 0 0 0 0
11564 27 23 2 0 0 0 0
11565 10 13 1 0 0 0 0
11566 25 28 1 0 0 0 0
11567 13 14 1 0 0 0 0
11568 22 29 2 0 0 0 0
11569 M END
11570 > <Name>
11571 Rivaroxaban
11572
11573 > <MolecularFormula>
11574 C19H18ClN3O5S
11575
11576 > <MolecularWeight>
11577 435.88
11578
11579 > <ExactMass>
11580 435.0656
11581
11582 > <HeavyAtoms>
11583 29
11584
11585 > <Rings>
11586 4
11587
11588 > <AromaticRings>
11589 2
11590
11591 > <MolecularVolume>
11592 355.57
11593
11594 > <RotatableBonds>
11595 5
11596
11597 > <HydrogenBondDonors>
11598 1
11599
11600 > <HydrogenBondAcceptors>
11601 8
11602
11603 > <SLogP>
11604 4.23
11605
11606 > <SMR>
11607 111.85
11608
11609 > <TPSA>
11610 92.32
11611
11612 > <Fsp3Carbons>
11613 0.32
11614
11615 > <Sp3Carbons>
11616 6
11617
11618 > <MolecularComplexity>
11619 71
11620
11621 $$$$
11622 Azidocillin
11623 NPC 12051113412D
11624
11625 27 29 0 0 0 0 999 V2000
11626 0.6004 -5.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11627 0.5992 -6.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11628 1.3154 -7.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11629 2.0333 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11630 2.0304 -5.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11631 1.3135 -5.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11632 5.7106 -5.8175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11633 5.7106 -6.6425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11634 6.4952 -6.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11635 4.8857 -5.8175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11636 4.8857 -6.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11637 4.1676 -5.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11638 3.4580 -5.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11639 2.7442 -5.4029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11640 2.7399 -4.5779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11641 2.7357 -3.7487 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11642 2.7314 -2.9237 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
11643 6.7475 -7.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11644 6.2229 -8.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11645 7.5643 -7.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11646 4.2958 -7.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11647 3.4591 -6.6596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11648 5.7106 -4.9925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11649 6.4952 -5.5626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11650 6.9801 -6.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11651 7.7426 -6.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11652 7.7609 -6.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11653 11 8 1 0 0 0 0
11654 7 10 1 0 0 0 0
11655 10 12 1 1 0 0 0
11656 1 2 2 0 0 0 0
11657 12 13 1 0 0 0 0
11658 3 4 2 0 0 0 0
11659 13 14 1 0 0 0 0
11660 14 5 1 0 0 0 0
11661 14 15 1 1 0 0 0
11662 4 5 1 0 0 0 0
11663 15 16 2 0 0 0 0
11664 2 3 1 0 0 0 0
11665 16 17 2 0 0 0 0
11666 9 18 1 6 0 0 0
11667 18 19 2 0 0 0 0
11668 10 11 1 0 0 0 0
11669 18 20 1 0 0 0 0
11670 5 6 2 0 0 0 0
11671 11 21 2 0 0 0 0
11672 6 1 1 0 0 0 0
11673 13 22 2 0 0 0 0
11674 7 23 1 6 0 0 0
11675 8 9 1 0 0 0 0
11676 7 8 1 0 0 0 0
11677 24 7 1 0 0 0 0
11678 9 25 1 0 0 0 0
11679 24 25 1 0 0 0 0
11680 25 26 1 0 0 0 0
11681 25 27 1 0 0 0 0
11682 M CHG 2 16 1 17 -1
11683 M END
11684 > <Name>
11685 Azidocillin
11686
11687 > <MolecularFormula>
11688 C16H17N5O4S
11689
11690 > <MolecularWeight>
11691 375.40
11692
11693 > <ExactMass>
11694 375.1001
11695
11696 > <HeavyAtoms>
11697 26
11698
11699 > <Rings>
11700 3
11701
11702 > <AromaticRings>
11703 1
11704
11705 > <MolecularVolume>
11706 324.93
11707
11708 > <RotatableBonds>
11709 5
11710
11711 > <HydrogenBondDonors>
11712 2
11713
11714 > <HydrogenBondAcceptors>
11715 9
11716
11717 > <SLogP>
11718 2.82
11719
11720 > <SMR>
11721 96.04
11722
11723 > <TPSA>
11724 135.47
11725
11726 > <Fsp3Carbons>
11727 0.44
11728
11729 > <Sp3Carbons>
11730 7
11731
11732 > <MolecularComplexity>
11733 66
11734
11735 $$$$
11736 Mubritinib
11737 NPC 12051113412D
11738
11739 34 37 0 0 0 0 999 V2000
11740 9.2149 -2.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11741 9.6998 -2.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11742 10.4845 -2.3932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11743 10.4845 -3.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11744 9.6998 -3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11745 8.3899 -2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11746 7.9774 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11747 7.1524 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11748 6.7399 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11749 5.9149 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11750 5.5024 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11751 4.6774 -2.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11752 4.2649 -1.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11753 4.6774 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11754 5.5024 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11755 3.4399 -1.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11756 3.0274 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11757 0.9329 -1.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11758 0.9329 -0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11759 1.7175 0.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11760 2.2024 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11761 1.7175 -1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11762 0.2655 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11763 -0.4882 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11764 -1.1557 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11765 -1.9094 0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11766 -2.5768 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11767 -2.4906 1.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11768 -1.7369 1.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11769 -1.0695 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11770 -3.1580 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11771 -3.6429 1.1718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11772 -3.8254 2.3242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11773 -2.6731 2.5067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11774 1 2 1 0 0 0 0
11775 2 3 2 0 0 0 0
11776 3 4 1 0 0 0 0
11777 4 5 2 0 0 0 0
11778 1 5 1 0 0 0 0
11779 6 7 1 0 0 0 0
11780 7 8 1 0 0 0 0
11781 8 9 1 0 0 0 0
11782 10 11 1 0 0 0 0
11783 11 12 2 0 0 0 0
11784 12 13 1 0 0 0 0
11785 13 14 2 0 0 0 0
11786 14 15 1 0 0 0 0
11787 10 15 2 0 0 0 0
11788 16 17 1 0 0 0 0
11789 18 19 1 0 0 0 0
11790 19 20 2 0 0 0 0
11791 20 21 1 0 0 0 0
11792 21 22 2 0 0 0 0
11793 18 22 1 0 0 0 0
11794 23 24 2 0 0 0 0
11795 25 26 1 0 0 0 0
11796 26 27 2 0 0 0 0
11797 27 28 1 0 0 0 0
11798 28 29 2 0 0 0 0
11799 29 30 1 0 0 0 0
11800 25 30 2 0 0 0 0
11801 31 32 1 0 0 0 0
11802 31 33 1 0 0 0 0
11803 31 34 1 0 0 0 0
11804 28 31 1 0 0 0 0
11805 24 25 1 0 0 0 0
11806 19 23 1 0 0 0 0
11807 17 21 1 0 0 0 0
11808 13 16 1 0 0 0 0
11809 9 10 1 0 0 0 0
11810 1 6 1 0 0 0 0
11811 M END
11812 > <Name>
11813 Mubritinib
11814
11815 > <MolecularFormula>
11816 C25H23F3N4O2
11817
11818 > <MolecularWeight>
11819 468.47
11820
11821 > <ExactMass>
11822 468.1773
11823
11824 > <HeavyAtoms>
11825 34
11826
11827 > <Rings>
11828 4
11829
11830 > <AromaticRings>
11831 4
11832
11833 > <MolecularVolume>
11834 398.77
11835
11836 > <RotatableBonds>
11837 11
11838
11839 > <HydrogenBondDonors>
11840 0
11841
11842 > <HydrogenBondAcceptors>
11843 6
11844
11845 > <SLogP>
11846 6.06
11847
11848 > <SMR>
11849 120.61
11850
11851 > <TPSA>
11852 65.97
11853
11854 > <Fsp3Carbons>
11855 0.24
11856
11857 > <Sp3Carbons>
11858 6
11859
11860 > <MolecularComplexity>
11861 62
11862
11863 $$$$
11864 Oxazolam
11865 NPC 12051113412D
11866
11867 23 26 0 0 0 0 999 V2000
11868 0.5976 -0.0832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11869 -0.0141 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11870 1.4115 0.1056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11871 -0.3566 -0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11872 0.5451 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11873 -0.0141 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11874 -0.7307 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11875 1.8274 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11876 1.7540 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11877 -1.0623 -0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11878 -0.3566 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11879 1.3766 -1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11880 0.6080 1.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11881 -0.7307 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11882 -1.4433 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11883 1.4115 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11884 -1.7789 -0.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11885 -1.0728 -1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11886 1.5129 -2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11887 -1.4433 1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11888 -2.1738 0.0008 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11889 1.9184 2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11890 -1.7789 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11891 1 2 1 0 0 0 0
11892 1 3 1 0 0 0 0
11893 1 4 1 6 0 0 0
11894 1 5 1 1 0 0 0
11895 2 6 2 0 0 0 0
11896 2 7 1 0 0 0 0
11897 3 8 1 0 0 0 0
11898 3 9 1 0 0 0 0
11899 4 10 1 0 0 0 0
11900 4 11 2 0 0 0 0
11901 5 12 1 0 0 0 0
11902 6 13 1 0 0 0 0
11903 6 14 1 0 0 0 0
11904 7 15 2 0 0 0 0
11905 9 16 1 0 0 0 0
11906 10 17 2 0 0 0 0
11907 11 18 1 0 0 0 0
11908 12 19 1 1 0 0 0
11909 14 20 2 0 0 0 0
11910 15 21 1 0 0 0 0
11911 16 22 2 0 0 0 0
11912 17 23 1 0 0 0 0
11913 8 12 1 0 0 0 0
11914 13 16 1 0 0 0 0
11915 15 20 1 0 0 0 0
11916 18 23 2 0 0 0 0
11917 M END
11918 > <Name>
11919 Oxazolam
11920
11921 > <MolecularFormula>
11922 C18H17ClN2O2
11923
11924 > <MolecularWeight>
11925 328.79
11926
11927 > <ExactMass>
11928 328.0979
11929
11930 > <HeavyAtoms>
11931 23
11932
11933 > <Rings>
11934 4
11935
11936 > <AromaticRings>
11937 2
11938
11939 > <MolecularVolume>
11940 285.03
11941
11942 > <RotatableBonds>
11943 1
11944
11945 > <HydrogenBondDonors>
11946 1
11947
11948 > <HydrogenBondAcceptors>
11949 4
11950
11951 > <SLogP>
11952 4.07
11953
11954 > <SMR>
11955 90.92
11956
11957 > <TPSA>
11958 43.64
11959
11960 > <Fsp3Carbons>
11961 0.28
11962
11963 > <Sp3Carbons>
11964 5
11965
11966 > <MolecularComplexity>
11967 67
11968
11969 $$$$
11970 Cefpodoxime
11971 NPC 12051113412D
11972
11973 29 31 0 0 1 0 999 V2000
11974 15.0975 -11.3011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11975 15.0975 -10.4761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11976 15.7988 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11977 16.4588 -10.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11978 16.4588 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11979 15.7988 -11.7136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11980 14.2725 -11.3011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11981 14.2725 -10.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11982 13.5300 -11.7136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11983 12.8288 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11984 12.8288 -10.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11985 13.5300 -10.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11986 12.1275 -11.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11987 17.2013 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11988 11.3850 -11.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11989 15.0975 -12.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11990 10.7663 -11.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11991 10.0650 -11.3424 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11992 10.3125 -10.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11993 11.1375 -10.5174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11994 12.1275 -12.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11995 9.8175 -9.8574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11996 17.9025 -10.4761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11997 18.6450 -10.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11998 15.7988 -9.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11999 15.0563 -8.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12000 16.5000 -8.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12001 12.8288 -12.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12002 12.8288 -13.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12003 1 2 1 0 0 0 0
12004 2 3 1 0 0 0 0
12005 3 4 2 0 0 0 0
12006 4 5 1 0 0 0 0
12007 5 6 1 0 0 0 0
12008 1 6 1 0 0 0 0
12009 1 7 1 0 0 0 0
12010 7 8 1 0 0 0 0
12011 2 8 1 0 0 0 0
12012 7 9 1 6 0 0 0
12013 9 10 1 0 0 0 0
12014 10 11 2 0 0 0 0
12015 8 12 2 0 0 0 0
12016 10 13 1 0 0 0 0
12017 4 14 1 0 0 0 0
12018 13 15 1 0 0 0 0
12019 1 16 1 1 0 0 0
12020 15 17 2 0 0 0 0
12021 17 18 1 0 0 0 0
12022 18 19 1 0 0 0 0
12023 19 20 2 0 0 0 0
12024 15 20 1 0 0 0 0
12025 13 21 2 0 0 0 0
12026 19 22 1 0 0 0 0
12027 14 23 1 0 0 0 0
12028 23 24 1 0 0 0 0
12029 3 25 1 0 0 0 0
12030 25 26 2 0 0 0 0
12031 25 27 1 0 0 0 0
12032 21 28 1 0 0 0 0
12033 28 29 1 0 0 0 0
12034 M END
12035 > <Name>
12036 Cefpodoxime
12037
12038 > <MolecularFormula>
12039 C15H17N5O6S2
12040
12041 > <MolecularWeight>
12042 427.46
12043
12044 > <ExactMass>
12045 427.0620
12046
12047 > <HeavyAtoms>
12048 28
12049
12050 > <Rings>
12051 3
12052
12053 > <AromaticRings>
12054 1
12055
12056 > <MolecularVolume>
12057 346.36
12058
12059 > <RotatableBonds>
12060 7
12061
12062 > <HydrogenBondDonors>
12063 3
12064
12065 > <HydrogenBondAcceptors>
12066 11
12067
12068 > <SLogP>
12069 0.60
12070
12071 > <SMR>
12072 103.64
12073
12074 > <TPSA>
12075 156.44
12076
12077 > <Fsp3Carbons>
12078 0.40
12079
12080 > <Sp3Carbons>
12081 6
12082
12083 > <MolecularComplexity>
12084 80
12085
12086 $$$$
12087 Oxiglutatione
12088 NPC 12051113412D
12089
12090 44 43 0 0 0 0 999 V2000
12091 4.7749 -1.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12092 3.9328 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12093 5.6680 -0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12094 8.8967 -1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12095 6.2314 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12096 3.4658 -1.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12097 2.3577 -1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12098 3.9040 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12099 8.9309 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12100 8.3080 -0.8727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12101 6.2580 -2.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12102 1.6525 -1.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12103 4.4312 -2.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12104 2.9047 -1.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12105 7.5749 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12106 5.3070 -2.8429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12107 6.8081 -0.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12108 9.4081 -0.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12109 8.9741 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12110 2.3816 -2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12111 7.6691 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12112 5.4664 -1.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12113 5.6464 -5.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12114 6.4102 -5.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12115 4.7771 -5.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12116 1.5628 -5.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12117 4.2266 -5.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12118 6.8880 -5.1716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12119 7.9982 -5.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12120 6.4102 -6.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12121 1.5574 -4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12122 2.1370 -5.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12123 4.2266 -4.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12124 8.6924 -5.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12125 6.0936 -4.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12126 7.4385 -5.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12127 2.8855 -5.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12128 5.2946 -3.5904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12129 3.6378 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12130 1.0413 -5.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12131 1.4519 -6.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12132 7.9982 -4.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12133 2.7547 -6.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12134 5.0072 -4.4445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12135 1 13 1 1 0 0 0
12136 2 1 1 0 0 0 0
12137 3 1 1 0 0 0 0
12138 4 10 1 0 0 0 0
12139 5 3 1 0 0 0 0
12140 6 2 1 0 0 0 0
12141 7 14 1 0 0 0 0
12142 8 2 2 0 0 0 0
12143 9 4 2 0 0 0 0
12144 10 15 1 0 0 0 0
12145 11 5 2 0 0 0 0
12146 12 7 2 0 0 0 0
12147 13 16 1 0 0 0 0
12148 14 6 1 0 0 0 0
12149 15 17 1 0 0 0 0
12150 17 5 1 0 0 0 0
12151 18 4 1 0 0 0 0
12152 10 19 1 6 0 0 0
12153 20 7 1 0 0 0 0
12154 10 21 1 1 0 0 0
12155 1 22 1 6 0 0 0
12156 23 35 1 1 0 0 0
12157 24 23 1 0 0 0 0
12158 25 23 1 0 0 0 0
12159 26 32 1 0 0 0 0
12160 27 25 1 0 0 0 0
12161 28 24 1 0 0 0 0
12162 29 36 1 0 0 0 0
12163 30 24 2 0 0 0 0
12164 31 26 2 0 0 0 0
12165 32 37 1 0 0 0 0
12166 33 27 2 0 0 0 0
12167 34 29 2 0 0 0 0
12168 35 38 1 0 0 0 0
12169 36 28 1 0 0 0 0
12170 37 39 1 0 0 0 0
12171 39 27 1 0 0 0 0
12172 40 26 1 0 0 0 0
12173 32 41 1 6 0 0 0
12174 42 29 1 0 0 0 0
12175 32 43 1 1 0 0 0
12176 23 44 1 6 0 0 0
12177 16 38 1 0 0 0 0
12178 M END
12179 > <Name>
12180 Oxiglutatione
12181
12182 > <MolecularFormula>
12183 C20H32N6O12S2
12184
12185 > <MolecularWeight>
12186 612.63
12187
12188 > <ExactMass>
12189 612.1520
12190
12191 > <HeavyAtoms>
12192 40
12193
12194 > <Rings>
12195 0
12196
12197 > <AromaticRings>
12198 0
12199
12200 > <MolecularVolume>
12201 541.94
12202
12203 > <RotatableBonds>
12204 21
12205
12206 > <HydrogenBondDonors>
12207 10
12208
12209 > <HydrogenBondAcceptors>
12210 18
12211
12212 > <SLogP>
12213 -1.59
12214
12215 > <SMR>
12216 143.77
12217
12218 > <TPSA>
12219 317.64
12220
12221 > <Fsp3Carbons>
12222 0.60
12223
12224 > <Sp3Carbons>
12225 12
12226
12227 > <MolecularComplexity>
12228 45
12229
12230 $$$$