Mercurial > repos > deepakjadmin > mayatool3_test2

comparison data/Sample4.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 Monoxerutin
2 NPC 12051113412D
3
4 46 50 0 0 1 0 999 V2000
5 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41 -2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
42 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
44 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45 1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
46 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47 2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
48 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49 2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
50 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51 2 1 1 6 0 0 0
52 2 3 1 0 0 0 0
53 3 4 1 0 0 0 0
54 4 5 1 0 0 0 0
55 5 6 1 0 0 0 0
56 7 6 1 1 0 0 0
57 7 8 1 0 0 0 0
58 8 9 1 0 0 0 0
59 9 10 1 0 0 0 0
60 10 11 1 0 0 0 0
61 11 12 2 0 0 0 0
62 12 13 1 0 0 0 0
63 13 14 1 0 0 0 0
64 14 15 2 0 0 0 0
65 15 16 1 0 0 0 0
66 11 16 1 0 0 0 0
67 16 17 2 0 0 0 0
68 15 18 1 0 0 0 0
69 18 19 1 0 0 0 0
70 18 20 2 0 0 0 0
71 20 21 1 0 0 0 0
72 21 22 1 0 0 0 0
73 22 23 1 0 0 0 0
74 23 24 1 0 0 0 0
75 24 25 1 0 0 0 0
76 21 26 2 0 0 0 0
77 14 26 1 0 0 0 0
78 12 27 1 0 0 0 0
79 27 28 2 0 0 0 0
80 28 29 1 0 0 0 0
81 29 30 2 0 0 0 0
82 30 31 1 0 0 0 0
83 30 32 1 0 0 0 0
84 32 33 1 0 0 0 0
85 32 34 2 0 0 0 0
86 27 34 1 0 0 0 0
87 9 35 1 0 0 0 0
88 35 36 1 6 0 0 0
89 35 37 1 0 0 0 0
90 37 38 1 1 0 0 0
91 37 39 1 0 0 0 0
92 7 39 1 0 0 0 0
93 39 40 1 6 0 0 0
94 4 41 1 0 0 0 0
95 41 42 1 6 0 0 0
96 41 43 1 0 0 0 0
97 43 44 1 6 0 0 0
98 43 45 1 0 0 0 0
99 2 45 1 0 0 0 0
100 45 46 1 1 0 0 0
101 M END
102 > <Name>
103 Monoxerutin
104
105 > <MolecularFormula>
106 C29H34O17
107
108 > <MolecularWeight>
109 654.57
110
111 > <ExactMass>
112 654.1796
113
114 > <HeavyAtoms>
115 46
116
117 > <Rings>
118 5
119
120 > <AromaticRings>
121 3
122
123 > <MolecularVolume>
124 544.07
125
126 > <RotatableBonds>
127 9
128
129 > <HydrogenBondDonors>
130 10
131
132 > <HydrogenBondAcceptors>
133 17
134
135 > <SLogP>
136 2.60
137
138 > <SMR>
139 157.81
140
141 > <TPSA>
142 282.80
143
144 > <Fsp3Carbons>
145 0.48
146
147 > <Sp3Carbons>
148 14
149
150 > <MolecularComplexity>
151 52
152
153 $$$$
154 Glimepiride
155 NPC 12051113412D
156
157 34 36 0 0 0 0 999 V2000
158 -3.6360 -2.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
159 -3.5078 -1.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
160 -4.2433 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
161 -4.8260 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
162 -4.4507 -2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
163 2.2849 -0.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
164 1.5503 -0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
165 1.5080 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
166 0.7734 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
167 0.0809 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
168 0.1232 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
169 0.8578 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
170 -0.6537 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
171 -1.3461 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
172 -2.0808 -1.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
173 -2.7732 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
174 -4.3733 -0.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
175 -2.7309 -0.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
176 -4.8244 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
177 -5.6410 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
178 -6.1595 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
179 2.7641 0.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
180 1.9095 0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
181 2.9994 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
182 3.7139 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
183 3.7139 0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
184 4.4283 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
185 5.1428 -0.1261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
186 5.8573 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
187 5.1428 0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
188 5.8573 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
189 6.5717 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
190 6.5717 0.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
191 7.2862 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
192 6 7 1 0 0 0 0
193 1 5 1 0 0 0 0
194 7 8 2 0 0 0 0
195 8 9 1 0 0 0 0
196 9 10 2 0 0 0 0
197 10 11 1 0 0 0 0
198 11 12 2 0 0 0 0
199 12 7 1 0 0 0 0
200 10 13 1 0 0 0 0
201 13 14 1 0 0 0 0
202 14 15 1 0 0 0 0
203 1 2 1 0 0 0 0
204 15 16 1 0 0 0 0
205 16 2 1 0 0 0 0
206 3 17 2 0 0 0 0
207 16 18 2 0 0 0 0
208 5 19 1 0 0 0 0
209 2 3 1 0 0 0 0
210 4 20 1 0 0 0 0
211 20 21 1 0 0 0 0
212 3 4 1 0 0 0 0
213 6 22 2 0 0 0 0
214 4 5 2 0 0 0 0
215 6 23 2 0 0 0 0
216 6 24 1 0 0 0 0
217 24 25 1 0 0 0 0
218 25 26 2 0 0 0 0
219 25 27 1 0 0 0 0
220 30 28 1 0 0 0 0
221 28 31 1 0 0 0 0
222 29 30 1 0 0 0 0
223 31 32 1 0 0 0 0
224 32 33 1 0 0 0 0
225 29 33 1 0 0 0 0
226 33 34 1 6 0 0 0
227 28 27 1 1 0 0 0
228 M END
229 > <Name>
230 Glimepiride
231
232 > <MolecularFormula>
233 C24H34N4O5S
234
235 > <MolecularWeight>
236 490.62
237
238 > <ExactMass>
239 490.2250
240
241 > <HeavyAtoms>
242 34
243
244 > <Rings>
245 3
246
247 > <AromaticRings>
248 1
249
250 > <MolecularVolume>
251 463.76
252
253 > <RotatableBonds>
254 10
255
256 > <HydrogenBondDonors>
257 3
258
259 > <HydrogenBondAcceptors>
260 9
261
262 > <SLogP>
263 5.01
264
265 > <SMR>
266 130.06
267
268 > <TPSA>
269 124.68
270
271 > <Fsp3Carbons>
272 0.54
273
274 > <Sp3Carbons>
275 13
276
277 > <MolecularComplexity>
278 82
279
280 $$$$
281 Zofenoprilat
282 NPC 12051113412D
283
284 21 22 0 0 1 0 999 V2000
285 0.3298 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
286 -0.4771 -1.5370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
287 -0.7321 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
288 -0.1800 -2.9347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
289 -1.0292 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
290 -1.8361 -1.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
291 -0.7742 -0.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
292 0.0104 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
293 0.0104 0.9407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
294 -0.7742 1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
295 -1.2591 0.5282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
296 -2.0841 0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
297 -2.4966 -0.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
298 -2.4966 1.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
299 0.6778 1.4256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
300 1.4315 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
301 1.5177 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
302 2.2714 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
303 2.9389 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
304 2.8526 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
305 2.0989 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
306 2 1 1 6 0 0 0
307 2 3 1 0 0 0 0
308 3 4 1 0 0 0 0
309 2 5 1 0 0 0 0
310 5 6 2 0 0 0 0
311 5 7 1 0 0 0 0
312 7 8 1 0 0 0 0
313 8 9 1 0 0 0 0
314 9 10 1 0 0 0 0
315 10 11 1 0 0 0 0
316 7 11 1 0 0 0 0
317 11 12 1 6 0 0 0
318 12 13 1 0 0 0 0
319 12 14 2 0 0 0 0
320 9 15 1 6 0 0 0
321 15 16 1 0 0 0 0
322 16 17 1 0 0 0 0
323 17 18 2 0 0 0 0
324 18 19 1 0 0 0 0
325 19 20 2 0 0 0 0
326 20 21 1 0 0 0 0
327 16 21 2 0 0 0 0
328 M END
329 > <Name>
330 Zofenoprilat
331
332 > <MolecularFormula>
333 C15H19NO3S2
334
335 > <MolecularWeight>
336 325.45
337
338 > <ExactMass>
339 325.0806
340
341 > <HeavyAtoms>
342 21
343
344 > <Rings>
345 2
346
347 > <AromaticRings>
348 1
349
350 > <MolecularVolume>
351 293.63
352
353 > <RotatableBonds>
354 5
355
356 > <HydrogenBondDonors>
357 1
358
359 > <HydrogenBondAcceptors>
360 4
361
362 > <SLogP>
363 3.54
364
365 > <SMR>
366 88.86
367
368 > <TPSA>
369 57.61
370
371 > <Fsp3Carbons>
372 0.47
373
374 > <Sp3Carbons>
375 7
376
377 > <MolecularComplexity>
378 55
379
380 $$$$
381 Butirosin
382 NPC 12051113412D
383
384 38 40 0 0 0 0 999 V2000
385 2.1062 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
386 1.6084 0.4515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
387 1.4920 -1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
388 3.0819 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
389 0.5821 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
390 2.1062 1.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
391 1.1730 -2.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
392 3.5756 0.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
393 3.5718 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
394 -0.3821 0.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
395 3.0819 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 1.5230 1.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
397 0.1078 -2.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
398 0.7569 -3.6929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
399 4.3805 0.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
400 -0.8914 1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
401 -0.8914 -0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
402 -0.9847 -2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
403 -0.5687 -3.6929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
404 1.2313 -4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
405 4.7848 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
406 -1.8634 1.0775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
407 -1.8634 -0.2211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
408 -0.4871 -0.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
409 -1.6612 -2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
410 -1.1092 -4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
411 5.5895 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
412 4.3805 1.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
413 -2.3611 0.4165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
414 -2.2366 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
415 -2.3999 -0.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
416 -2.4972 -2.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
417 5.9940 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
418 5.9978 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
419 -3.1503 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
420 -1.8827 2.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
421 6.7987 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
422 7.1992 2.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
423 17 23 1 0 0 0 0
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428 21 28 2 0 0 0 0
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442 1 2 1 0 0 0 0
443 1 3 1 1 0 0 0
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446 2 6 1 0 0 0 0
447 7 3 1 1 0 0 0
448 4 8 1 0 0 0 0
449 4 9 1 6 0 0 0
450 10 5 1 6 0 0 0
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453 7 13 1 0 0 0 0
454 7 14 1 0 0 0 0
455 8 15 1 1 0 0 0
456 10 16 1 0 0 0 0
457 10 17 1 0 0 0 0
458 13 18 1 0 0 0 0
459 14 19 1 0 0 0 0
460 14 20 1 6 0 0 0
461 15 21 1 0 0 0 0
462 16 22 1 0 0 0 0
463 M END
464 > <Name>
465 Butirosin
466
467 > <MolecularFormula>
468 C21H41N5O12
469
470 > <MolecularWeight>
471 555.58
472
473 > <ExactMass>
474 555.2752
475
476 > <HeavyAtoms>
477 38
478
479 > <Rings>
480 3
481
482 > <AromaticRings>
483 0
484
485 > <MolecularVolume>
486 492.62
487
488 > <RotatableBonds>
489 10
490
491 > <HydrogenBondDonors>
492 12
493
494 > <HydrogenBondAcceptors>
495 17
496
497 > <SLogP>
498 -2.63
499
500 > <SMR>
501 134.57
502
503 > <TPSA>
504 315.85
505
506 > <Fsp3Carbons>
507 0.95
508
509 > <Sp3Carbons>
510 20
511
512 > <MolecularComplexity>
513 58
514
515 $$$$
516 Quinapril
517 NPC 12051113412D
518
519 32 34 0 0 0 0 999 V2000
520 -0.5049 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
521 0.2076 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
522 0.2041 -1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
523 -0.5055 -1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
524 0.9213 -1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
525 0.9193 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
526 1.6245 -3.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
527 2.3362 -2.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
528 2.3372 -1.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
529 1.6284 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
530 3.0513 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531 3.0481 -3.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
532 3.7694 -2.6371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
533 4.4844 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
534 3.7725 -1.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
535 4.4907 -1.3987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
536 5.2029 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
537 5.9176 -1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
538 6.6322 -1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
539 6.6284 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
540 7.3422 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
541 8.0588 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
542 8.0571 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
543 7.3428 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
544 4.4921 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
545 5.2094 -0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
546 3.7762 -0.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
547 5.9218 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
548 6.6364 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
549 2.6263 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
550 3.4384 -0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
551 2.0981 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
552 3 4 2 0 0 0 0
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563 20 21 1 0 0 0 0
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566 5 6 2 0 0 0 0
567 22 23 1 0 0 0 0
568 8 11 1 0 0 0 0
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571 2 6 1 0 0 0 0
572 16 25 1 6 0 0 0
573 11 12 2 0 0 0 0
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575 25 27 2 0 0 0 0
576 11 13 1 0 0 0 0
577 26 28 1 0 0 0 0
578 5 3 1 0 0 0 0
579 28 29 1 0 0 0 0
580 13 14 1 0 0 0 0
581 9 30 1 1 0 0 0
582 1 2 2 0 0 0 0
583 30 31 1 0 0 0 0
584 13 15 1 1 0 0 0
585 30 32 2 0 0 0 0
586 M END
587 > <Name>
588 Quinapril
589
590 > <MolecularFormula>
591 C25H30N2O5
592
593 > <MolecularWeight>
594 438.52
595
596 > <ExactMass>
597 438.2155
598
599 > <HeavyAtoms>
600 32
601
602 > <Rings>
603 3
604
605 > <AromaticRings>
606 2
607
608 > <MolecularVolume>
609 424.37
610
611 > <RotatableBonds>
612 10
613
614 > <HydrogenBondDonors>
615 2
616
617 > <HydrogenBondAcceptors>
618 7
619
620 > <SLogP>
621 3.71
622
623 > <SMR>
624 121.93
625
626 > <TPSA>
627 95.94
628
629 > <Fsp3Carbons>
630 0.40
631
632 > <Sp3Carbons>
633 10
634
635 > <MolecularComplexity>
636 60
637
638 $$$$
639 Fludarabine
640 NPC 12051113412D
641
642 24 26 0 0 1 0 999 V2000
643 0.9794 -3.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
644 0.9794 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
645 1.6938 -2.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
646 1.6938 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
647 2.4083 -0.8509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
648 0.9794 -0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
649 0.2649 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
650 -0.5197 -1.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
651 -1.0046 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
652 -0.5197 -2.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
653 0.2649 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
654 -0.7747 -0.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
655 -0.2897 0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
656 -0.7747 1.1110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
657 -0.5197 1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
658 0.2873 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
659 0.5422 2.8518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
660 -0.2424 3.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
661 1.3268 2.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
662 0.7971 3.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
663 -1.5593 0.8561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
664 -2.2267 1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
665 -1.5593 0.0311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
666 -2.2267 -0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
667 1 2 1 0 0 0 0
668 2 3 2 0 0 0 0
669 3 4 1 0 0 0 0
670 4 5 1 0 0 0 0
671 4 6 2 0 0 0 0
672 6 7 1 0 0 0 0
673 7 8 1 0 0 0 0
674 8 9 1 0 0 0 0
675 9 10 2 0 0 0 0
676 10 11 1 0 0 0 0
677 2 11 1 0 0 0 0
678 7 11 2 0 0 0 0
679 8 12 1 0 0 0 0
680 12 13 1 1 0 0 0
681 13 14 1 0 0 0 0
682 14 15 1 1 0 0 0
683 15 16 1 0 0 0 0
684 16 17 1 0 0 0 0
685 17 18 1 0 0 0 0
686 17 19 1 0 0 0 0
687 17 20 2 0 0 0 0
688 14 21 1 0 0 0 0
689 21 22 1 6 0 0 0
690 21 23 1 0 0 0 0
691 12 23 1 0 0 0 0
692 23 24 1 1 0 0 0
693 M END
694 > <Name>
695 Fludarabine
696
697 > <MolecularFormula>
698 C10H13FN5O7P
699
700 > <MolecularWeight>
701 365.21
702
703 > <ExactMass>
704 365.0537
705
706 > <HeavyAtoms>
707 24
708
709 > <Rings>
710 3
711
712 > <AromaticRings>
713 2
714
715 > <MolecularVolume>
716 254.55
717
718 > <RotatableBonds>
719 4
720
721 > <HydrogenBondDonors>
722 5
723
724 > <HydrogenBondAcceptors>
725 12
726
727 > <SLogP>
728 -0.24
729
730 > <SMR>
731 75.36
732
733 > <TPSA>
734 188.14
735
736 > <Fsp3Carbons>
737 0.50
738
739 > <Sp3Carbons>
740 5
741
742 > <MolecularComplexity>
743 79
744
745 $$$$
746 Euprocin
747 NPC 12051113412D
748
749 29 32 0 0 0 0 999 V2000
750 -0.7919 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
751 -1.1850 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
752 -2.0098 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
753 -2.4415 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
754 -1.2152 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
755 -2.0407 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
756 -2.4638 -1.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
757 -2.0662 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
758 -1.2407 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
759 -0.8130 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
760 -0.7792 0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
761 -0.0667 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
762 0.6458 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
763 1.3583 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
764 1.3542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
765 2.0708 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
766 -0.1042 -2.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
767 0.6083 -1.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
768 1.3253 -2.3484 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
769 2.0357 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
770 2.0353 -1.1095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
771 1.3184 -0.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
772 0.6018 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
773 0.9083 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
774 -0.1083 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
775 -0.1083 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
776 2.7458 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
777 2.7417 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
778 1.7042 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
779 13 14 1 0 0 0 0
780 14 15 1 0 0 0 0
781 14 16 1 0 0 0 0
782 6 4 2 0 0 0 0
783 10 17 1 0 0 0 0
784 5 1 2 0 0 0 0
785 17 18 1 0 0 0 0
786 18 19 1 0 0 0 0
787 1 2 1 0 0 0 0
788 5 10 1 0 0 0 0
789 6 7 1 0 0 0 0
790 7 8 2 0 0 0 0
791 8 9 1 0 0 0 0
792 18 23 1 0 0 0 0
793 19 20 1 0 0 0 0
794 20 21 1 0 0 0 0
795 21 22 1 0 0 0 0
796 22 23 1 0 0 0 0
797 9 10 2 0 0 0 0
798 19 24 1 6 0 0 0
799 22 29 1 6 0 0 0
800 2 3 2 0 0 0 0
801 17 25 1 6 0 0 0
802 2 11 1 0 0 0 0
803 18 26 1 1 0 0 0
804 3 4 1 0 0 0 0
805 21 27 1 1 0 0 0
806 11 12 1 0 0 0 0
807 27 28 1 0 0 0 0
808 5 6 1 0 0 0 0
809 24 29 1 0 0 0 0
810 12 13 1 0 0 0 0
811 M END
812 > <Name>
813 Euprocin
814
815 > <MolecularFormula>
816 C24H34N2O2
817
818 > <MolecularWeight>
819 382.54
820
821 > <ExactMass>
822 382.2620
823
824 > <HeavyAtoms>
825 28
826
827 > <Rings>
828 5
829
830 > <AromaticRings>
831 2
832
833 > <MolecularVolume>
834 375.10
835
836 > <RotatableBonds>
837 7
838
839 > <HydrogenBondDonors>
840 1
841
842 > <HydrogenBondAcceptors>
843 4
844
845 > <SLogP>
846 5.95
847
848 > <SMR>
849 115.50
850
851 > <TPSA>
852 45.59
853
854 > <Fsp3Carbons>
855 0.62
856
857 > <Sp3Carbons>
858 15
859
860 > <MolecularComplexity>
861 62
862
863 $$$$
864 Tubocurarine
865 NPC 12051113412D
866
867 47 53 0 0 0 0 999 V2000
868 3.7565 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
869 4.4748 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
870 3.7599 -3.4919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
871 3.0312 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
872 4.4748 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
873 5.1861 -4.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
874 4.2727 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
875 3.0277 -3.1033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
876 3.0451 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
877 2.3267 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
878 3.7599 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
879 5.1895 -5.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
880 5.8905 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
881 5.0090 -2.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
882 2.3232 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
883 2.5628 -2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
884 3.4094 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
885 3.7565 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
886 5.8905 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
887 6.6019 -4.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
888 5.7239 -2.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
889 5.0090 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
890 3.0675 -7.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
891 6.6157 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
892 7.3236 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
893 6.4214 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
894 5.7621 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
895 7.3236 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
896 7.2409 -2.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
897 6.4076 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
898 8.0349 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
899 8.0523 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
900 7.1918 -1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
901 8.7705 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
902 8.0523 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
903 8.7567 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
904 8.7705 -4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905 9.4854 -5.9106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
906 9.4819 -3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
907 8.7567 -2.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
908 9.4819 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
909 10.1863 -5.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
910 9.4854 -6.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
911 9.3971 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
912 10.2037 -4.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
913 4.5684 -3.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
914 8.1113 -5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
915 1 2 1 0 0 0 0
916 1 3 1 0 0 0 0
917 1 4 2 0 0 0 0
918 2 5 2 0 0 0 0
919 2 6 1 0 0 0 0
920 3 7 1 0 0 0 0
921 3 8 1 0 0 0 0
922 4 9 1 0 0 0 0
923 4 10 1 0 0 0 0
924 5 11 1 0 0 0 0
925 5 12 1 0 0 0 0
926 6 13 1 0 0 0 0
927 7 14 1 0 0 0 0
928 8 15 1 0 0 0 0
929 8 16 1 0 0 0 0
930 8 17 1 0 0 0 0
931 11 18 1 0 0 0 0
932 13 19 1 0 0 0 0
933 13 20 2 0 0 0 0
934 14 21 1 0 0 0 0
935 14 22 2 0 0 0 0
936 18 23 1 0 0 0 0
937 19 24 2 0 0 0 0
938 20 25 1 0 0 0 0
939 21 26 2 0 0 0 0
940 22 27 1 0 0 0 0
941 24 28 1 0 0 0 0
942 26 29 1 0 0 0 0
943 26 30 1 0 0 0 0
944 28 31 1 0 0 0 0
945 30 33 1 0 0 0 0
946 31 34 1 0 0 0 0
947 32 35 2 0 0 0 0
948 32 36 1 0 0 0 0
949 34 37 1 0 0 0 0
950 34 38 1 0 0 0 0
951 36 39 2 0 0 0 0
952 36 40 1 0 0 0 0
953 37 41 2 0 0 0 0
954 38 42 1 0 0 0 0
955 38 43 1 0 0 0 0
956 40 44 1 0 0 0 0
957 41 45 1 0 0 0 0
958 9 11 2 0 0 0 0
959 10 15 1 0 0 0 0
960 25 28 2 0 0 0 0
961 27 30 2 0 0 0 0
962 35 37 1 0 0 0 0
963 39 41 1 0 0 0 0
964 42 45 1 0 0 0 0
965 3 46 1 1 0 0 0
966 34 47 1 6 0 0 0
967 29 32 1 0 0 0 0
968 M CHG 2 8 1 38 1
969 M END
970 > <Name>
971 Tubocurarine
972
973 > <MolecularFormula>
974 C37H42N2O6+2
975
976 > <MolecularWeight>
977 610.74
978
979 > <ExactMass>
980 610.3043
981
982 > <HeavyAtoms>
983 45
984
985 > <Rings>
986 8
987
988 > <AromaticRings>
989 4
990
991 > <MolecularVolume>
992 560.44
993
994 > <RotatableBonds>
995 2
996
997 > <HydrogenBondDonors>
998 3
999
1000 > <HydrogenBondAcceptors>
1001 8
1002
1003 > <SLogP>
1004 5.85
1005
1006 > <SMR>
1007 174.49
1008
1009 > <TPSA>
1010 85.96
1011
1012 > <Fsp3Carbons>
1013 0.35
1014
1015 > <Sp3Carbons>
1016 13
1017
1018 > <MolecularComplexity>
1019 63
1020
1021 $$$$
1022 Fradafiban
1023 NPC 12051113412D
1024
1025 27 29 0 0 0 0 999 V2000
1026 -1.0752 -2.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1027 -0.2500 -2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 0.0068 -2.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1029 -0.6626 -1.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1030 -1.3279 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 -2.0462 -1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1032 -1.7962 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 -2.5130 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1034 -3.2298 -3.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1035 -2.5172 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1036 0.7168 -1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1037 1.4295 -2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1038 2.1421 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1039 2.8589 -2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1040 3.5710 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1041 3.5669 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1042 2.8447 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1043 2.1354 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1044 4.2758 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1045 4.9932 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1046 5.7017 -0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1047 5.6933 0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1048 4.9705 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1049 4.2649 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1050 6.4055 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1051 7.1181 0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1052 6.4013 1.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1053 13 14 2 0 0 0 0
1054 1 7 1 6 0 0 0
1055 14 15 1 0 0 0 0
1056 2 3 1 0 0 0 0
1057 15 16 2 0 0 0 0
1058 7 8 1 0 0 0 0
1059 16 17 1 0 0 0 0
1060 3 4 1 0 0 0 0
1061 17 18 2 0 0 0 0
1062 18 13 1 0 0 0 0
1063 8 9 1 0 0 0 0
1064 16 19 1 0 0 0 0
1065 4 5 1 0 0 0 0
1066 19 20 2 0 0 0 0
1067 8 10 2 0 0 0 0
1068 20 21 1 0 0 0 0
1069 5 1 1 0 0 0 0
1070 21 22 2 0 0 0 0
1071 3 11 1 1 0 0 0
1072 22 23 1 0 0 0 0
1073 1 2 1 0 0 0 0
1074 23 24 2 0 0 0 0
1075 24 19 1 0 0 0 0
1076 11 12 1 0 0 0 0
1077 22 25 1 0 0 0 0
1078 5 6 2 0 0 0 0
1079 25 26 1 0 0 0 0
1080 12 13 1 0 0 0 0
1081 25 27 2 0 0 0 0
1082 M END
1083 > <Name>
1084 Fradafiban
1085
1086 > <MolecularFormula>
1087 C20H21N3O4
1088
1089 > <MolecularWeight>
1090 367.40
1091
1092 > <ExactMass>
1093 367.1532
1094
1095 > <HeavyAtoms>
1096 27
1097
1098 > <Rings>
1099 3
1100
1101 > <AromaticRings>
1102 2
1103
1104 > <MolecularVolume>
1105 340.08
1106
1107 > <RotatableBonds>
1108 7
1109
1110 > <HydrogenBondDonors>
1111 4
1112
1113 > <HydrogenBondAcceptors>
1114 7
1115
1116 > <SLogP>
1117 2.57
1118
1119 > <SMR>
1120 101.68
1121
1122 > <TPSA>
1123 125.50
1124
1125 > <Fsp3Carbons>
1126 0.25
1127
1128 > <Sp3Carbons>
1129 5
1130
1131 > <MolecularComplexity>
1132 61
1133
1134 $$$$
1135 Sorbitan monolaurate
1136 NPC 12051113412D
1137
1138 24 24 0 0 1 0 999 V2000
1139 -7.2549 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1140 -6.5294 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1141 -5.8265 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 -5.1010 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 -4.3981 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 -3.6726 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 -2.9696 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 -2.2442 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 -1.5412 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1148 -0.8158 -0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 -0.1128 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1150 0.6126 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1151 0.6352 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1152 1.3156 0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1153 2.0411 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 2.7440 0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1155 2.7215 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1156 3.4695 -0.0265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1157 3.5781 -0.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1158 4.3894 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1159 4.7823 -0.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1160 5.6001 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1161 4.2137 0.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1162 4.3631 1.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1163 1 2 1 0 0 0 0
1164 2 3 1 0 0 0 0
1165 3 4 1 0 0 0 0
1166 4 5 1 0 0 0 0
1167 5 6 1 0 0 0 0
1168 6 7 1 0 0 0 0
1169 7 8 1 0 0 0 0
1170 8 9 1 0 0 0 0
1171 9 10 1 0 0 0 0
1172 10 11 1 0 0 0 0
1173 11 12 1 0 0 0 0
1174 12 13 2 0 0 0 0
1175 12 14 1 0 0 0 0
1176 14 15 1 0 0 0 0
1177 15 16 1 0 0 0 0
1178 16 17 1 6 0 0 0
1179 16 18 1 0 0 0 0
1180 18 19 1 6 0 0 0
1181 19 20 1 0 0 0 0
1182 20 21 1 0 0 0 0
1183 21 22 1 6 0 0 0
1184 21 23 1 0 0 0 0
1185 18 23 1 0 0 0 0
1186 23 24 1 1 0 0 0
1187 M END
1188 > <Name>
1189 Sorbitan monolaurate
1190
1191 > <MolecularFormula>
1192 C18H34O6
1193
1194 > <MolecularWeight>
1195 346.46
1196
1197 > <ExactMass>
1198 346.2355
1199
1200 > <HeavyAtoms>
1201 24
1202
1203 > <Rings>
1204 1
1205
1206 > <AromaticRings>
1207 0
1208
1209 > <MolecularVolume>
1210 357.70
1211
1212 > <RotatableBonds>
1213 14
1214
1215 > <HydrogenBondDonors>
1216 3
1217
1218 > <HydrogenBondAcceptors>
1219 6
1220
1221 > <SLogP>
1222 3.65
1223
1224 > <SMR>
1225 93.59
1226
1227 > <TPSA>
1228 98.29
1229
1230 > <Fsp3Carbons>
1231 0.94
1232
1233 > <Sp3Carbons>
1234 17
1235
1236 > <MolecularComplexity>
1237 45
1238
1239 $$$$
1240 Rescinnamine
1241 NPC 12051113412D
1242
1243 49 54 0 0 0 0 999 V2000
1244 -3.0980 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1245 -2.2496 0.9944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1246 -3.3412 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1247 -3.7522 0.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1248 -1.7015 1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1249 -1.9579 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1250 -4.1986 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1251 -2.7888 2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1252 -4.4416 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1253 -0.9060 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1254 -1.9932 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1255 -1.1623 0.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1256 -4.7378 2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1257 -5.2371 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1258 -0.6762 0.6850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1259 -0.9325 -0.6452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1260 -5.5951 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1261 -5.8160 1.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1262 0.1193 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1263 -0.1105 -0.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1264 0.4154 -0.1989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1265 1.3744 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1266 1.7457 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1267 2.6075 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1268 1.5026 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1269 3.0186 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1270 3.8892 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1271 4.1455 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1272 4.4151 -0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1273 4.9631 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1274 5.2460 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1275 5.5155 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1276 -2.9435 0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1277 -2.1611 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1278 0.0928 1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1279 0.2210 -1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1280 6.3375 -1.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1281 5.7718 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1282 5.2328 -2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1283 -1.5203 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 -6.6469 1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1285 6.2710 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 0.4292 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 -1.2699 -2.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1288 -2.2950 -1.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1289 -2.0233 -2.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 7.0763 -1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 5.5044 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 -7.4888 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 23 25 2 0 0 0 0
1294 24 26 2 0 0 0 0
1295 26 27 1 0 0 0 0
1296 27 28 1 0 0 0 0
1297 27 29 2 0 0 0 0
1298 28 30 2 0 0 0 0
1299 29 31 1 0 0 0 0
1300 30 32 1 0 0 0 0
1301 7 9 1 0 0 0 0
1302 8 11 1 0 0 0 0
1303 12 15 1 0 0 0 0
1304 17 18 2 0 0 0 0
1305 20 21 1 0 0 0 0
1306 31 32 2 0 0 0 0
1307 2 33 1 1 0 0 0
1308 12 34 1 6 0 0 0
1309 15 35 1 6 0 0 0
1310 1 2 1 0 0 0 0
1311 1 3 2 0 0 0 0
1312 1 4 1 0 0 0 0
1313 2 5 1 0 0 0 0
1314 2 6 1 0 0 0 0
1315 3 7 1 0 0 0 0
1316 3 8 1 0 0 0 0
1317 4 9 1 0 0 0 0
1318 5 10 1 0 0 0 0
1319 5 11 1 0 0 0 0
1320 6 12 1 0 0 0 0
1321 7 13 2 0 0 0 0
1322 9 14 2 0 0 0 0
1323 10 15 1 0 0 0 0
1324 12 16 1 0 0 0 0
1325 13 17 1 0 0 0 0
1326 14 18 1 0 0 0 0
1327 15 19 1 0 0 0 0
1328 16 20 1 0 0 0 0
1329 19 21 1 0 0 0 0
1330 21 22 1 1 0 0 0
1331 22 23 1 0 0 0 0
1332 23 24 1 0 0 0 0
1333 18 41 1 0 0 0 0
1334 30 39 1 0 0 0 0
1335 32 37 1 0 0 0 0
1336 16 40 1 1 0 0 0
1337 20 36 1 6 0 0 0
1338 31 38 1 0 0 0 0
1339 38 42 1 0 0 0 0
1340 36 43 1 0 0 0 0
1341 40 44 1 0 0 0 0
1342 40 45 2 0 0 0 0
1343 44 46 1 0 0 0 0
1344 37 47 1 0 0 0 0
1345 39 48 1 0 0 0 0
1346 41 49 1 0 0 0 0
1347 M STY 6 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP
1348 M SAL 1 2 38 42
1349 M SBL 1 1 46
1350 M SMT 1 OMe
1351 M SAL 2 2 36 43
1352 M SBL 2 1 45
1353 M SMT 2 OMe
1354 M SAL 3 4 40 44 45 46
1355 M SBL 3 1 44
1356 M SMT 3 MeOO^C
1357 M SAL 4 2 37 47
1358 M SBL 4 1 43
1359 M SMT 4 OMe
1360 M SAL 5 2 39 48
1361 M SBL 5 1 42
1362 M SMT 5 OMe
1363 M SAL 6 2 41 49
1364 M SBL 6 1 41
1365 M SMT 6 ^OMe
1366 M END
1367 > <Name>
1368 Rescinnamine
1369
1370 > <MolecularFormula>
1371 C35H42N2O9
1372
1373 > <MolecularWeight>
1374 634.72
1375
1376 > <ExactMass>
1377 634.2890
1378
1379 > <HeavyAtoms>
1380 46
1381
1382 > <Rings>
1383 6
1384
1385 > <AromaticRings>
1386 2
1387
1388 > <MolecularVolume>
1389 592.81
1390
1391 > <RotatableBonds>
1392 11
1393
1394 > <HydrogenBondDonors>
1395 1
1396
1397 > <HydrogenBondAcceptors>
1398 11
1399
1400 > <SLogP>
1401 5.83
1402
1403 > <SMR>
1404 173.56
1405
1406 > <TPSA>
1407 114.02
1408
1409 > <Fsp3Carbons>
1410 0.49
1411
1412 > <Sp3Carbons>
1413 17
1414
1415 > <MolecularComplexity>
1416 66
1417
1418 $$$$
1419 Syrosingopine
1420 NPC 12051113412D
1421
1422 48 53 0 0 1 0 999 V2000
1423 6.0037 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1424 5.2892 -4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1425 5.2892 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1426 4.5747 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 3.8603 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1428 4.5747 -2.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1429 3.8603 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1430 3.8603 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1431 4.5747 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1432 4.5747 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1433 3.1458 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1434 2.4313 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1435 2.4313 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1436 3.1458 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1437 3.1458 -2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1438 2.4313 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1439 1.7169 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1440 1.7169 0.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1441 1.0024 -0.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1442 0.2879 -0.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1443 0.2879 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1444 -0.4266 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1445 -0.4266 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1446 -1.1410 2.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1447 -1.1410 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1448 -1.8555 3.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1449 -2.5700 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1450 -2.5700 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1451 -3.3546 1.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1452 -3.8395 2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1453 -4.6600 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1454 -4.9956 3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1455 -5.8160 3.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1456 -6.3010 2.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1457 -4.5106 3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1458 -3.6901 3.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1459 -3.3546 3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1460 -1.8555 1.5966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1461 -1.8555 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1462 -1.1410 0.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1463 -1.1410 -0.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1464 -0.4266 -0.8784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1465 -0.4266 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1466 -1.1410 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1467 -1.8555 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1468 -1.8555 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1469 -2.5700 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1470 -3.2844 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1471 1 2 1 0 0 0 0
1472 2 3 1 0 0 0 0
1473 3 4 1 0 0 0 0
1474 4 5 2 0 0 0 0
1475 4 6 1 0 0 0 0
1476 6 7 1 0 0 0 0
1477 7 8 1 0 0 0 0
1478 8 9 1 0 0 0 0
1479 9 10 1 0 0 0 0
1480 8 11 2 0 0 0 0
1481 11 12 1 0 0 0 0
1482 12 13 2 0 0 0 0
1483 13 14 1 0 0 0 0
1484 7 14 2 0 0 0 0
1485 14 15 1 0 0 0 0
1486 15 16 1 0 0 0 0
1487 12 17 1 0 0 0 0
1488 17 18 2 0 0 0 0
1489 17 19 1 0 0 0 0
1490 20 19 1 1 0 0 0
1491 20 21 1 0 0 0 0
1492 22 21 1 1 0 0 0
1493 22 23 1 0 0 0 0
1494 23 24 1 0 0 0 0
1495 24 25 1 0 0 0 0
1496 25 26 1 0 0 0 0
1497 26 27 1 0 0 0 0
1498 27 28 2 0 0 0 0
1499 28 29 1 0 0 0 0
1500 29 30 1 0 0 0 0
1501 30 31 1 0 0 0 0
1502 31 32 2 0 0 0 0
1503 32 33 1 0 0 0 0
1504 33 34 1 0 0 0 0
1505 32 35 1 0 0 0 0
1506 35 36 2 0 0 0 0
1507 36 37 1 0 0 0 0
1508 27 37 1 0 0 0 0
1509 30 37 2 0 0 0 0
1510 28 38 1 0 0 0 0
1511 24 38 1 0 0 0 0
1512 38 39 1 6 0 0 0
1513 40 39 1 1 0 0 0
1514 22 40 1 0 0 0 0
1515 40 41 1 0 0 0 0
1516 41 42 1 0 0 0 0
1517 20 42 1 0 0 0 0
1518 42 43 1 6 0 0 0
1519 43 44 1 0 0 0 0
1520 41 45 1 1 0 0 0
1521 45 46 2 0 0 0 0
1522 45 47 1 0 0 0 0
1523 47 48 1 0 0 0 0
1524 M END
1525 > <Name>
1526 Syrosingopine
1527
1528 > <MolecularFormula>
1529 C35H42N2O11
1530
1531 > <MolecularWeight>
1532 666.71
1533
1534 > <ExactMass>
1535 666.2789
1536
1537 > <HeavyAtoms>
1538 48
1539
1540 > <Rings>
1541 6
1542
1543 > <AromaticRings>
1544 3
1545
1546 > <MolecularVolume>
1547 599.49
1548
1549 > <RotatableBonds>
1550 13
1551
1552 > <HydrogenBondDonors>
1553 1
1554
1555 > <HydrogenBondAcceptors>
1556 13
1557
1558 > <SLogP>
1559 5.97
1560
1561 > <SMR>
1562 174.21
1563
1564 > <TPSA>
1565 144.08
1566
1567 > <Fsp3Carbons>
1568 0.51
1569
1570 > <Sp3Carbons>
1571 18
1572
1573 > <MolecularComplexity>
1574 71
1575
1576 $$$$
1577 Cortodoxone
1578 NPC 12051113412D
1579
1580 28 31 0 0 0 0 999 V2000
1581 3.0942 2.2831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1582 2.3801 1.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1583 3.0934 3.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1584 3.8790 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1585 1.6652 2.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1586 2.3808 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1587 3.8778 3.3637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1588 2.3786 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1589 3.0208 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1590 4.3634 2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1591 0.9511 1.8687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1592 1.6645 3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1593 1.6667 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1594 3.5416 4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1595 4.5920 3.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1596 0.9518 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1597 0.2363 2.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1598 0.9504 2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1599 2.7211 4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 4.0260 4.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1601 0.2377 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 -0.4778 1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1603 2.3849 4.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1604 -0.4771 1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1605 -1.1912 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1606 2.3801 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1607 1.6652 1.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1608 3.0942 1.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1609 1 2 1 0 0 0 0
1610 1 3 1 0 0 0 0
1611 1 4 1 0 0 0 0
1612 2 5 1 0 0 0 0
1613 2 6 1 0 0 0 0
1614 3 7 1 0 0 0 0
1615 3 8 1 0 0 0 0
1616 3 9 1 1 0 0 0
1617 4 10 1 0 0 0 0
1618 5 11 1 0 0 0 0
1619 5 12 1 0 0 0 0
1620 6 13 1 0 0 0 0
1621 7 14 1 1 0 0 0
1622 7 15 1 6 0 0 0
1623 11 16 1 0 0 0 0
1624 11 17 1 0 0 0 0
1625 11 18 1 1 0 0 0
1626 14 19 1 0 0 0 0
1627 14 20 2 0 0 0 0
1628 16 21 2 0 0 0 0
1629 17 22 1 0 0 0 0
1630 19 23 1 0 0 0 0
1631 21 24 1 0 0 0 0
1632 24 25 2 0 0 0 0
1633 7 10 1 0 0 0 0
1634 8 12 1 0 0 0 0
1635 13 16 1 0 0 0 0
1636 22 24 1 0 0 0 0
1637 2 26 1 1 0 0 0
1638 5 27 1 6 0 0 0
1639 1 28 1 6 0 0 0
1640 M END
1641 > <Name>
1642 Cortodoxone
1643
1644 > <MolecularFormula>
1645 C21H30O4
1646
1647 > <MolecularWeight>
1648 346.46
1649
1650 > <ExactMass>
1651 346.2144
1652
1653 > <HeavyAtoms>
1654 25
1655
1656 > <Rings>
1657 4
1658
1659 > <AromaticRings>
1660 0
1661
1662 > <MolecularVolume>
1663 349.66
1664
1665 > <RotatableBonds>
1666 2
1667
1668 > <HydrogenBondDonors>
1669 2
1670
1671 > <HydrogenBondAcceptors>
1672 4
1673
1674 > <SLogP>
1675 3.38
1676
1677 > <SMR>
1678 94.75
1679
1680 > <TPSA>
1681 74.60
1682
1683 > <Fsp3Carbons>
1684 0.81
1685
1686 > <Sp3Carbons>
1687 17
1688
1689 > <MolecularComplexity>
1690 48
1691
1692 $$$$
1693 Tocopheryl succinate
1694 NPC 12051113412D
1695
1696 38 39 0 0 1 0 999 V2000
1697 7.3487 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1698 7.5925 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1699 8.3969 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1700 7.0318 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1701 6.2273 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1702 5.6667 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1703 4.8622 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1704 4.6184 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1705 4.3016 -0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1706 3.4971 -0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1707 2.9364 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1708 2.1320 -0.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1709 1.8882 0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1710 1.5713 -1.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1711 0.7669 -0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1712 0.2062 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1713 -0.5983 -1.3400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1714 -0.0376 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1715 -0.5983 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1716 -1.3127 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1717 -2.0272 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1718 -2.7417 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1719 -2.7417 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1720 -3.4561 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721 -4.1706 -0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1722 -4.1706 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723 -3.4561 1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1724 -4.8851 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1725 -4.8851 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1726 -5.5996 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727 -6.3140 1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1728 -5.5996 3.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1729 -3.4561 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1730 -4.1706 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1731 -2.7417 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1732 -2.7417 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1733 -2.0272 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1734 -1.3127 -1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1735 1 2 1 0 0 0 0
1736 2 3 1 0 0 0 0
1737 2 4 1 0 0 0 0
1738 4 5 1 0 0 0 0
1739 5 6 1 0 0 0 0
1740 6 7 1 0 0 0 0
1741 7 8 1 6 0 0 0
1742 7 9 1 0 0 0 0
1743 9 10 1 0 0 0 0
1744 10 11 1 0 0 0 0
1745 11 12 1 0 0 0 0
1746 12 13 1 6 0 0 0
1747 12 14 1 0 0 0 0
1748 14 15 1 0 0 0 0
1749 15 16 1 0 0 0 0
1750 16 17 1 0 0 0 0
1751 17 18 1 6 0 0 0
1752 17 19 1 0 0 0 0
1753 19 20 1 0 0 0 0
1754 20 21 1 0 0 0 0
1755 21 22 1 0 0 0 0
1756 22 23 1 0 0 0 0
1757 22 24 2 0 0 0 0
1758 24 25 1 0 0 0 0
1759 25 26 1 0 0 0 0
1760 26 27 2 0 0 0 0
1761 26 28 1 0 0 0 0
1762 28 29 1 0 0 0 0
1763 29 30 1 0 0 0 0
1764 30 31 1 0 0 0 0
1765 30 32 2 0 0 0 0
1766 24 33 1 0 0 0 0
1767 33 34 1 0 0 0 0
1768 33 35 2 0 0 0 0
1769 35 36 1 0 0 0 0
1770 35 37 1 0 0 0 0
1771 21 37 2 0 0 0 0
1772 37 38 1 0 0 0 0
1773 17 38 1 0 0 0 0
1774 M END
1775 > <Name>
1776 Tocopheryl succinate
1777
1778 > <MolecularFormula>
1779 C33H54O5
1780
1781 > <MolecularWeight>
1782 530.78
1783
1784 > <ExactMass>
1785 530.3971
1786
1787 > <HeavyAtoms>
1788 38
1789
1790 > <Rings>
1791 2
1792
1793 > <AromaticRings>
1794 1
1795
1796 > <MolecularVolume>
1797 574.59
1798
1799 > <RotatableBonds>
1800 17
1801
1802 > <HydrogenBondDonors>
1803 1
1804
1805 > <HydrogenBondAcceptors>
1806 5
1807
1808 > <SLogP>
1809 9.19
1810
1811 > <SMR>
1812 155.74
1813
1814 > <TPSA>
1815 74.90
1816
1817 > <Fsp3Carbons>
1818 0.76
1819
1820 > <Sp3Carbons>
1821 25
1822
1823 > <MolecularComplexity>
1824 47
1825
1826 $$$$
1827 Pentigetide
1828 NPC 12051113412D
1829
1830 41 41 0 0 1 0 999 V2000
1831 -5.5203 -0.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1832 -5.7185 -1.0900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1833 -6.5111 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1834 -7.1056 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1835 -6.9074 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1836 -7.8982 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1837 -5.1240 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1838 -5.3221 -2.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1839 -4.3313 -1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1840 -3.7369 -2.0053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1841 -3.9350 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1842 -3.3406 -3.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1843 -2.9442 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1844 -2.7461 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1845 -2.3498 -2.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1846 -1.5571 -2.1197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1847 -1.3590 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1848 -1.9534 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1849 -1.7553 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1850 -2.7292 -0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1851 -0.9627 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1852 -1.1608 -3.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1853 -0.1700 -2.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1854 0.1108 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1855 0.9353 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1856 1.1641 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1857 0.4810 -2.9697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1858 0.4537 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1859 1.1541 -4.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1860 -0.2741 -4.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1861 -0.3014 -5.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1862 -1.0291 -5.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1863 -1.0565 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1864 -1.7842 -6.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1865 -1.8115 -7.4337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1866 -2.5393 -7.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 -2.5666 -8.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1868 -3.2397 -7.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1869 0.3990 -5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1870 1.1268 -5.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1871 0.3717 -6.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1872 2 1 1 6 0 0 0
1873 2 3 1 0 0 0 0
1874 3 4 1 0 0 0 0
1875 4 5 1 0 0 0 0
1876 4 6 2 0 0 0 0
1877 2 7 1 0 0 0 0
1878 7 8 2 0 0 0 0
1879 7 9 1 0 0 0 0
1880 10 9 1 6 0 0 0
1881 10 11 1 0 0 0 0
1882 11 12 1 0 0 0 0
1883 10 13 1 0 0 0 0
1884 13 14 2 0 0 0 0
1885 13 15 1 0 0 0 0
1886 16 15 1 1 0 0 0
1887 16 17 1 0 0 0 0
1888 17 18 1 0 0 0 0
1889 18 19 1 0 0 0 0
1890 18 20 2 0 0 0 0
1891 16 21 1 0 0 0 0
1892 21 22 2 0 0 0 0
1893 21 23 1 0 0 0 0
1894 23 24 1 0 0 0 0
1895 24 25 1 0 0 0 0
1896 25 26 1 0 0 0 0
1897 26 27 1 0 0 0 0
1898 23 27 1 0 0 0 0
1899 27 28 1 6 0 0 0
1900 28 29 2 0 0 0 0
1901 28 30 1 0 0 0 0
1902 31 30 1 6 0 0 0
1903 31 32 1 0 0 0 0
1904 32 33 1 0 0 0 0
1905 33 34 1 0 0 0 0
1906 34 35 1 0 0 0 0
1907 35 36 1 0 0 0 0
1908 36 37 1 0 0 0 0
1909 36 38 2 0 0 0 0
1910 31 39 1 0 0 0 0
1911 39 40 1 0 0 0 0
1912 39 41 2 0 0 0 0
1913 M END
1914 > <Name>
1915 Pentigetide
1916
1917 > <MolecularFormula>
1918 C22H36N8O11
1919
1920 > <MolecularWeight>
1921 588.57
1922
1923 > <ExactMass>
1924 588.2504
1925
1926 > <HeavyAtoms>
1927 41
1928
1929 > <Rings>
1930 1
1931
1932 > <AromaticRings>
1933 0
1934
1935 > <MolecularVolume>
1936 540.37
1937
1938 > <RotatableBonds>
1939 18
1940
1941 > <HydrogenBondDonors>
1942 11
1943
1944 > <HydrogenBondAcceptors>
1945 19
1946
1947 > <SLogP>
1948 -2.67
1949
1950 > <SMR>
1951 140.91
1952
1953 > <TPSA>
1954 327.66
1955
1956 > <Fsp3Carbons>
1957 0.64
1958
1959 > <Sp3Carbons>
1960 14
1961
1962 > <MolecularComplexity>
1963 60
1964
1965 $$$$
1966 Vinpocetine
1967 NPC 12051113412D
1968
1969 26 30 0 0 1 0 999 V2000
1970 5.3839 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1971 4.5602 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1972 4.1892 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1973 3.3656 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1974 2.9129 -3.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1975 2.9946 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1976 2.1709 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1977 1.7999 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1978 1.3473 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1979 0.5236 -2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1980 0.9763 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1981 0.6053 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1982 1.0579 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1983 1.8816 -0.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1984 2.3343 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1985 3.1579 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1986 3.5289 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1987 3.0762 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1988 2.2526 -0.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1989 3.4472 -1.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1990 4.3640 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1991 4.3248 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1992 5.0188 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1993 5.7521 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1994 5.7913 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1995 5.0972 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1996 1 2 1 0 0 0 0
1997 2 3 1 0 0 0 0
1998 3 4 1 0 0 0 0
1999 4 5 2 0 0 0 0
2000 4 6 1 0 0 0 0
2001 6 7 2 0 0 0 0
2002 7 8 1 0 0 0 0
2003 8 9 1 1 0 0 0
2004 9 10 1 0 0 0 0
2005 8 11 1 0 0 0 0
2006 11 12 1 0 0 0 0
2007 12 13 1 0 0 0 0
2008 13 14 1 0 0 0 0
2009 14 15 1 0 0 0 0
2010 15 16 1 0 0 0 0
2011 16 17 1 0 0 0 0
2012 17 18 2 0 0 0 0
2013 19 18 1 6 0 0 0
2014 8 19 1 0 0 0 0
2015 14 19 1 0 0 0 0
2016 18 20 1 0 0 0 0
2017 6 20 1 0 0 0 0
2018 20 21 1 0 0 0 0
2019 21 22 2 0 0 0 0
2020 17 22 1 0 0 0 0
2021 22 23 1 0 0 0 0
2022 23 24 2 0 0 0 0
2023 24 25 1 0 0 0 0
2024 25 26 2 0 0 0 0
2025 21 26 1 0 0 0 0
2026 M END
2027 > <Name>
2028 Vinpocetine
2029
2030 > <MolecularFormula>
2031 C22H26N2O2
2032
2033 > <MolecularWeight>
2034 350.45
2035
2036 > <ExactMass>
2037 350.1994
2038
2039 > <HeavyAtoms>
2040 26
2041
2042 > <Rings>
2043 5
2044
2045 > <AromaticRings>
2046 2
2047
2048 > <MolecularVolume>
2049 329.30
2050
2051 > <RotatableBonds>
2052 4
2053
2054 > <HydrogenBondDonors>
2055 0
2056
2057 > <HydrogenBondAcceptors>
2058 4
2059
2060 > <SLogP>
2061 5.00
2062
2063 > <SMR>
2064 104.29
2065
2066 > <TPSA>
2067 34.47
2068
2069 > <Fsp3Carbons>
2070 0.50
2071
2072 > <Sp3Carbons>
2073 11
2074
2075 > <MolecularComplexity>
2076 58
2077
2078 $$$$
2079 Tropabazate
2080 NPC 12051113412D
2081
2082 22 24 0 0 0 0 999 V2000
2083 4.2748 -8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2084 4.2707 -9.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2085 3.5589 -8.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2086 3.5547 -7.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2087 4.2687 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2088 4.2649 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2089 3.5485 -5.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2090 2.8346 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2091 2.8419 -6.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2092 4.8975 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2093 5.6413 -6.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2094 6.3820 -7.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2095 4.7050 -8.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2096 6.5603 -8.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2097 5.2134 -8.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2098 6.0384 -8.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2099 5.6194 -8.0253 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
2100 7.2718 -8.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2101 7.9836 -8.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2102 8.6954 -8.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2103 7.9795 -7.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2104 9.4072 -8.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2105 6 7 2 0 0 0 0
2106 3 4 1 0 0 0 0
2107 7 8 1 0 0 0 0
2108 8 9 2 0 0 0 0
2109 9 4 1 0 0 0 0
2110 4 5 2 0 0 0 0
2111 1 3 1 0 0 0 0
2112 5 6 1 0 0 0 0
2113 1 2 2 0 0 0 0
2114 11 12 1 0 0 0 0
2115 10 13 1 0 0 0 0
2116 12 14 1 0 0 0 0
2117 13 15 1 0 0 0 0
2118 14 16 1 0 0 0 0
2119 15 16 1 0 0 0 0
2120 15 17 1 1 0 0 0
2121 11 17 1 1 0 0 0
2122 14 18 1 6 0 0 0
2123 18 19 1 0 0 0 0
2124 19 20 1 0 0 0 0
2125 19 21 2 0 0 0 0
2126 10 11 1 0 0 0 0
2127 20 22 1 0 0 0 0
2128 1 17 1 0 0 0 0
2129 M END
2130 > <Name>
2131 Tropabazate
2132
2133 > <MolecularFormula>
2134 C15H19N3O4
2135
2136 > <MolecularWeight>
2137 305.33
2138
2139 > <ExactMass>
2140 305.1376
2141
2142 > <HeavyAtoms>
2143 22
2144
2145 > <Rings>
2146 3
2147
2148 > <AromaticRings>
2149 1
2150
2151 > <MolecularVolume>
2152 275.04
2153
2154 > <RotatableBonds>
2155 6
2156
2157 > <HydrogenBondDonors>
2158 2
2159
2160 > <HydrogenBondAcceptors>
2161 7
2162
2163 > <SLogP>
2164 2.64
2165
2166 > <SMR>
2167 79.48
2168
2169 > <TPSA>
2170 93.89
2171
2172 > <Fsp3Carbons>
2173 0.47
2174
2175 > <Sp3Carbons>
2176 7
2177
2178 > <MolecularComplexity>
2179 60
2180
2181 $$$$
2182 Betamethasone dipropionate
2183 NPC 12051113412D
2184
2185 38 41 0 0 0 0 999 V2000
2186 4.8536 -5.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2187 5.5317 -6.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2188 4.1368 -6.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2189 4.8501 -5.1177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2190 4.8748 -6.4915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2191 6.2590 -5.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2192 5.5317 -7.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2193 4.1368 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2194 3.3885 -5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2195 4.1441 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2196 5.4966 -4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2197 4.2011 -4.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2198 6.2590 -5.0755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2199 7.0636 -6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2200 4.8923 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2201 3.4412 -7.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2202 2.7069 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2203 7.0250 -4.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2204 6.1732 -4.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2205 7.5204 -5.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2206 2.7069 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2207 7.3588 -3.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2208 8.0158 -4.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2209 8.3355 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2210 1.9689 -7.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2211 8.1353 -3.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2212 6.9231 -3.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2213 8.3285 -2.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2214 5.5247 -5.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2215 6.3659 -6.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2216 8.3255 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2217 7.6971 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2218 7.6971 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2219 8.9518 -1.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2220 9.0005 -4.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2221 9.2638 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2222 10.2487 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2223 9.7903 -4.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2224 3 9 1 0 0 0 0
2225 3 10 1 1 0 0 0
2226 4 11 1 0 0 0 0
2227 4 12 1 1 0 0 0
2228 6 13 1 0 0 0 0
2229 6 14 1 0 0 0 0
2230 7 15 1 0 0 0 0
2231 8 16 2 0 0 0 0
2232 9 17 2 0 0 0 0
2233 13 18 1 0 0 0 0
2234 13 19 1 1 0 0 0
2235 14 20 1 0 0 0 0
2236 16 21 1 0 0 0 0
2237 18 22 1 1 0 0 0
2238 18 23 1 6 0 0 0
2239 20 24 1 1 0 0 0
2240 21 25 2 0 0 0 0
2241 22 26 1 0 0 0 0
2242 22 27 2 0 0 0 0
2243 26 28 1 0 0 0 0
2244 8 15 1 0 0 0 0
2245 11 13 1 0 0 0 0
2246 17 21 1 0 0 0 0
2247 18 20 1 0 0 0 0
2248 2 29 1 1 0 0 0
2249 6 30 1 6 0 0 0
2250 28 31 1 0 0 0 0
2251 1 2 1 0 0 0 0
2252 31 32 1 0 0 0 0
2253 1 3 1 0 0 0 0
2254 32 33 1 0 0 0 0
2255 1 4 1 0 0 0 0
2256 31 34 2 0 0 0 0
2257 1 5 1 6 0 0 0
2258 23 35 1 0 0 0 0
2259 2 6 1 0 0 0 0
2260 35 36 1 0 0 0 0
2261 2 7 1 0 0 0 0
2262 36 37 1 0 0 0 0
2263 3 8 1 0 0 0 0
2264 35 38 2 0 0 0 0
2265 M END
2266 > <Name>
2267 Betamethasone dipropionate
2268
2269 > <MolecularFormula>
2270 C28H37FO7
2271
2272 > <MolecularWeight>
2273 504.59
2274
2275 > <ExactMass>
2276 504.2523
2277
2278 > <HeavyAtoms>
2279 36
2280
2281 > <Rings>
2282 4
2283
2284 > <AromaticRings>
2285 0
2286
2287 > <MolecularVolume>
2288 495.28
2289
2290 > <RotatableBonds>
2291 8
2292
2293 > <HydrogenBondDonors>
2294 1
2295
2296 > <HydrogenBondAcceptors>
2297 7
2298
2299 > <SLogP>
2300 4.96
2301
2302 > <SMR>
2303 130.30
2304
2305 > <TPSA>
2306 106.97
2307
2308 > <Fsp3Carbons>
2309 0.71
2310
2311 > <Sp3Carbons>
2312 20
2313
2314 > <MolecularComplexity>
2315 51
2316
2317 $$$$
2318 Amustaline
2319 NPC 12051113412D
2320
2321 29 31 0 0 0 0 999 V2000
2322 -3.7448 2.9302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2323 -3.0303 3.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2324 -2.3159 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2325 -1.6014 3.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2326 -1.6014 4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2327 -2.3159 4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2328 -2.3159 5.4052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2329 -0.8869 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2330 -0.8869 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2331 -0.1725 1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2332 -0.1725 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2333 -0.8869 0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2334 0.5420 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2335 0.5420 -0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2336 1.2565 -0.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2337 1.2565 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2338 0.5420 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2339 -0.1725 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2340 -0.8869 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2341 -0.8869 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2342 -0.1725 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2343 0.5420 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2344 1.2565 -3.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2345 1.9710 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2346 2.6854 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2347 3.3999 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2348 3.3999 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2349 2.6854 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2350 1.9710 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2351 1 2 1 0 0 0 0
2352 2 3 1 0 0 0 0
2353 3 4 1 0 0 0 0
2354 4 5 1 0 0 0 0
2355 5 6 1 0 0 0 0
2356 6 7 1 0 0 0 0
2357 4 8 1 0 0 0 0
2358 8 9 1 0 0 0 0
2359 9 10 1 0 0 0 0
2360 10 11 1 0 0 0 0
2361 11 12 2 0 0 0 0
2362 11 13 1 0 0 0 0
2363 13 14 1 0 0 0 0
2364 14 15 1 0 0 0 0
2365 15 16 1 0 0 0 0
2366 16 17 1 0 0 0 0
2367 17 18 2 0 0 0 0
2368 18 19 1 0 0 0 0
2369 19 20 2 0 0 0 0
2370 20 21 1 0 0 0 0
2371 21 22 2 0 0 0 0
2372 17 22 1 0 0 0 0
2373 22 23 1 0 0 0 0
2374 23 24 2 0 0 0 0
2375 24 25 1 0 0 0 0
2376 25 26 2 0 0 0 0
2377 26 27 1 0 0 0 0
2378 27 28 2 0 0 0 0
2379 28 29 1 0 0 0 0
2380 16 29 2 0 0 0 0
2381 24 29 1 0 0 0 0
2382 M END
2383 > <Name>
2384 Amustaline
2385
2386 > <MolecularFormula>
2387 C22H25Cl2N3O2
2388
2389 > <MolecularWeight>
2390 434.36
2391
2392 > <ExactMass>
2393 433.1324
2394
2395 > <HeavyAtoms>
2396 29
2397
2398 > <Rings>
2399 3
2400
2401 > <AromaticRings>
2402 3
2403
2404 > <MolecularVolume>
2405 379.26
2406
2407 > <RotatableBonds>
2408 12
2409
2410 > <HydrogenBondDonors>
2411 1
2412
2413 > <HydrogenBondAcceptors>
2414 5
2415
2416 > <SLogP>
2417 6.51
2418
2419 > <SMR>
2420 124.62
2421
2422 > <TPSA>
2423 54.46
2424
2425 > <Fsp3Carbons>
2426 0.36
2427
2428 > <Sp3Carbons>
2429 8
2430
2431 > <MolecularComplexity>
2432 61
2433
2434 $$$$
2435 Meteneprost
2436 NPC 12051113412D
2437
2438 27 27 0 0 0 0 999 V2000
2439 -1.8932 -3.3371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2440 -1.0668 -3.3152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2441 -1.1047 -1.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2442 -1.9312 -1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2443 -2.3295 -2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2444 -0.5359 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2445 -0.5386 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2446 0.1754 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2447 0.8893 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2448 1.6033 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2449 2.3173 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2450 3.0313 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2451 3.7452 -0.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2452 3.0313 0.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2453 -2.3622 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2454 -2.2844 -4.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2455 -0.3549 -3.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2456 0.3590 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2457 1.0730 -3.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2458 1.7870 -3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2459 2.5010 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2460 3.2149 -3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2461 3.9289 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2462 4.6429 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2463 1.0748 -4.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2464 2.3716 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2465 1.2025 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2466 12 14 2 0 0 0 0
2467 6 7 1 0 0 0 0
2468 4 15 2 0 0 0 0
2469 3 4 1 0 0 0 0
2470 1 16 1 6 0 0 0
2471 7 8 2 0 0 0 0
2472 2 17 1 1 0 0 0
2473 4 5 1 0 0 0 0
2474 17 18 2 0 0 0 0
2475 8 9 1 0 0 0 0
2476 18 19 1 0 0 0 0
2477 5 1 1 0 0 0 0
2478 19 20 1 0 0 0 0
2479 9 10 1 0 0 0 0
2480 20 21 1 0 0 0 0
2481 2 3 1 0 0 0 0
2482 21 22 1 0 0 0 0
2483 10 11 1 0 0 0 0
2484 22 23 1 0 0 0 0
2485 1 2 1 0 0 0 0
2486 23 24 1 0 0 0 0
2487 11 12 1 0 0 0 0
2488 19 25 1 6 0 0 0
2489 3 6 1 6 0 0 0
2490 20 26 1 0 0 0 0
2491 12 13 1 0 0 0 0
2492 20 27 1 0 0 0 0
2493 M END
2494 > <Name>
2495 Meteneprost
2496
2497 > <MolecularFormula>
2498 C23H38O4
2499
2500 > <MolecularWeight>
2501 378.55
2502
2503 > <ExactMass>
2504 378.2770
2505
2506 > <HeavyAtoms>
2507 27
2508
2509 > <Rings>
2510 1
2511
2512 > <AromaticRings>
2513 0
2514
2515 > <MolecularVolume>
2516 418.70
2517
2518 > <RotatableBonds>
2519 12
2520
2521 > <HydrogenBondDonors>
2522 3
2523
2524 > <HydrogenBondAcceptors>
2525 4
2526
2527 > <SLogP>
2528 5.45
2529
2530 > <SMR>
2531 111.46
2532
2533 > <TPSA>
2534 77.76
2535
2536 > <Fsp3Carbons>
2537 0.70
2538
2539 > <Sp3Carbons>
2540 16
2541
2542 > <MolecularComplexity>
2543 41
2544
2545 $$$$
2546 Fenfluthrin
2547 NPC 12051113412D
2548
2549 24 25 0 0 0 0 999 V2000
2550 -2.3026 0.1724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2551 -1.5851 -0.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2552 -1.5851 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2553 -3.1371 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2554 -0.8566 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2555 -1.5851 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2556 -0.9758 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2557 -3.5543 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2558 -0.1634 -0.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2559 -0.8566 -1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2560 -4.3800 -0.5385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2561 -3.1371 -1.2979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2562 0.5652 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2563 1.2783 -0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 1.2783 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2565 2.0090 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2566 2.0090 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2567 0.5828 0.9936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2568 2.7265 -0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2569 2.0090 -1.5098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2570 2.7265 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 1.9980 1.8237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2572 3.4572 -0.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2573 3.4793 0.9649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2574 1 2 1 0 0 0 0
2575 1 3 1 0 0 0 0
2576 1 4 1 1 0 0 0
2577 2 5 1 6 0 0 0
2578 3 6 1 0 0 0 0
2579 3 7 1 0 0 0 0
2580 4 8 2 0 0 0 0
2581 5 9 1 0 0 0 0
2582 5 10 2 0 0 0 0
2583 8 11 1 0 0 0 0
2584 8 12 1 0 0 0 0
2585 9 13 1 0 0 0 0
2586 13 14 1 0 0 0 0
2587 14 15 1 0 0 0 0
2588 14 16 2 0 0 0 0
2589 15 17 2 0 0 0 0
2590 15 18 1 0 0 0 0
2591 16 19 1 0 0 0 0
2592 16 20 1 0 0 0 0
2593 17 21 1 0 0 0 0
2594 17 22 1 0 0 0 0
2595 19 23 1 0 0 0 0
2596 21 24 1 0 0 0 0
2597 2 3 1 0 0 0 0
2598 19 21 2 0 0 0 0
2599 M END
2600 > <Name>
2601 Fenfluthrin
2602
2603 > <MolecularFormula>
2604 C15H11Cl2F5O2
2605
2606 > <MolecularWeight>
2607 389.14
2608
2609 > <ExactMass>
2610 388.0056
2611
2612 > <HeavyAtoms>
2613 24
2614
2615 > <Rings>
2616 2
2617
2618 > <AromaticRings>
2619 1
2620
2621 > <MolecularVolume>
2622 297.59
2623
2624 > <RotatableBonds>
2625 5
2626
2627 > <HydrogenBondDonors>
2628 0
2629
2630 > <HydrogenBondAcceptors>
2631 2
2632
2633 > <SLogP>
2634 5.02
2635
2636 > <SMR>
2637 76.58
2638
2639 > <TPSA>
2640 26.30
2641
2642 > <Fsp3Carbons>
2643 0.40
2644
2645 > <Sp3Carbons>
2646 6
2647
2648 > <MolecularComplexity>
2649 35
2650
2651 $$$$
2652 Deflazacort
2653 NPC 12051113412D
2654
2655 36 40 0 0 0 0 999 V2000
2656 1.3183 0.3194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2657 1.7899 0.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2658 2.5794 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2659 3.2371 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2660 2.5959 -0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2661 1.8164 -0.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2662 1.3449 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2663 0.5553 -0.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2664 -0.1508 -1.2026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2665 -0.1344 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2666 -0.8405 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2667 -1.5630 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2668 -2.2692 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2669 -2.9917 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2670 -3.6979 -2.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2671 -3.0081 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2672 -2.3020 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2673 -1.5794 -1.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2674 -1.5959 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2675 -0.8733 -0.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2676 -0.8897 0.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2677 -1.6123 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2678 -0.1836 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2679 0.5389 0.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2680 0.4638 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2681 -0.8733 -1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2682 -0.1508 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2683 0.5553 -1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2684 2.5309 -0.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2685 1.3183 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2686 2.0328 1.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2687 0.6039 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2688 -0.1106 1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2689 -0.8251 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2690 -1.5395 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2691 -0.8251 2.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2692 1 2 1 0 0 0 0
2693 2 3 2 0 0 0 0
2694 3 4 1 0 0 0 0
2695 3 5 1 0 0 0 0
2696 5 6 1 0 0 0 0
2697 1 6 1 0 0 0 0
2698 6 7 1 0 0 0 0
2699 7 8 1 0 0 0 0
2700 8 9 1 0 0 0 0
2701 9 10 1 0 0 0 0
2702 10 11 1 0 0 0 0
2703 11 12 1 0 0 0 0
2704 12 13 2 0 0 0 0
2705 13 14 1 0 0 0 0
2706 14 15 2 0 0 0 0
2707 14 16 1 0 0 0 0
2708 16 17 2 0 0 0 0
2709 17 18 1 0 0 0 0
2710 12 18 1 0 0 0 0
2711 18 19 1 1 0 0 0
2712 18 20 1 0 0 0 0
2713 9 20 1 0 0 0 0
2714 20 21 1 0 0 0 0
2715 21 22 1 1 0 0 0
2716 21 23 1 0 0 0 0
2717 23 24 1 0 0 0 0
2718 1 24 1 0 0 0 0
2719 8 24 1 0 0 0 0
2720 24 25 1 1 0 0 0
2721 20 26 1 6 0 0 0
2722 9 27 1 1 0 0 0
2723 8 28 1 6 0 0 0
2724 6 29 1 1 0 0 0
2725 1 30 1 1 0 0 0
2726 30 31 2 0 0 0 0
2727 30 32 1 0 0 0 0
2728 32 33 1 0 0 0 0
2729 33 34 1 0 0 0 0
2730 34 35 1 0 0 0 0
2731 34 36 2 0 0 0 0
2732 M END
2733 > <Name>
2734 Deflazacort
2735
2736 > <MolecularFormula>
2737 C25H31NO6
2738
2739 > <MolecularWeight>
2740 441.52
2741
2742 > <ExactMass>
2743 441.2151
2744
2745 > <HeavyAtoms>
2746 32
2747
2748 > <Rings>
2749 5
2750
2751 > <AromaticRings>
2752 0
2753
2754 > <MolecularVolume>
2755 427.16
2756
2757 > <RotatableBonds>
2758 4
2759
2760 > <HydrogenBondDonors>
2761 1
2762
2763 > <HydrogenBondAcceptors>
2764 7
2765
2766 > <SLogP>
2767 3.71
2768
2769 > <SMR>
2770 117.77
2771
2772 > <TPSA>
2773 104.33
2774
2775 > <Fsp3Carbons>
2776 0.68
2777
2778 > <Sp3Carbons>
2779 17
2780
2781 > <MolecularComplexity>
2782 63
2783
2784 $$$$
2785 Rocuronium
2786 NPC 12051113412D
2787
2788 41 46 0 0 0 0 999 V2000
2789 2.9144 0.2985 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0
2790 2.0605 0.1866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2791 2.6616 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2792 1.5795 0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2793 1.5795 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2794 2.9601 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2795 0.7628 0.5473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2796 1.8573 1.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2797 0.7752 -0.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2798 2.6160 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2799 0.0622 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2800 0.7628 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2801 1.3018 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2802 0.0622 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2803 -0.6218 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2804 0.5224 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2805 1.5919 3.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2806 -0.6218 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2807 0.0622 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2808 -1.3432 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2809 -0.6467 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2810 -1.3432 -1.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2811 -2.0645 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2812 -1.3432 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2813 -2.0894 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2814 -2.8108 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2815 -2.8108 -1.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2816 -3.4327 -0.4353 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
2817 -3.4119 -1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2818 -4.1084 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2819 -3.4327 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2820 -4.7344 -0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2821 -4.1084 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2822 -4.7344 0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2823 -1.3432 -2.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2824 0.7752 -1.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2825 0.0622 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2826 3.6354 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2827 4.2395 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2828 3.8919 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2829 3.0729 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2830 2 1 1 1 0 0 0
2831 1 3 1 0 0 0 0
2832 2 4 1 0 0 0 0
2833 2 5 1 0 0 0 0
2834 3 6 1 0 0 0 0
2835 4 7 1 0 0 0 0
2836 4 8 1 1 0 0 0
2837 5 9 1 0 0 0 0
2838 6 10 2 0 0 0 0
2839 7 11 1 0 0 0 0
2840 7 12 1 1 0 0 0
2841 8 13 1 0 0 0 0
2842 9 14 1 0 0 0 0
2843 11 15 1 0 0 0 0
2844 13 16 1 0 0 0 0
2845 13 17 2 0 0 0 0
2846 14 18 1 0 0 0 0
2847 14 19 1 0 0 0 0
2848 18 20 1 0 0 0 0
2849 19 21 1 0 0 0 0
2850 20 22 1 0 0 0 0
2851 20 23 1 0 0 0 0
2852 20 24 1 1 0 0 0
2853 22 25 1 0 0 0 0
2854 23 26 1 0 0 0 0
2855 25 27 1 0 0 0 0
2856 26 28 1 1 0 0 0
2857 27 29 1 6 0 0 0
2858 28 30 1 0 0 0 0
2859 28 31 1 0 0 0 0
2860 30 32 1 0 0 0 0
2861 31 33 1 0 0 0 0
2862 32 34 1 0 0 0 0
2863 7 9 1 0 0 0 0
2864 15 18 1 0 0 0 0
2865 21 22 1 0 0 0 0
2866 26 27 1 0 0 0 0
2867 33 34 1 0 0 0 0
2868 22 35 1 6 0 0 0
2869 9 36 1 6 0 0 0
2870 14 37 1 1 0 0 0
2871 1 38 1 0 0 0 0
2872 1 41 1 0 0 0 0
2873 38 39 1 0 0 0 0
2874 39 40 1 0 0 0 0
2875 40 41 1 0 0 0 0
2876 M CHG 1 1 1
2877 M END
2878 > <Name>
2879 Rocuronium
2880
2881 > <MolecularFormula>
2882 C32H53N2O4+
2883
2884 > <MolecularWeight>
2885 529.77
2886
2887 > <ExactMass>
2888 529.4005
2889
2890 > <HeavyAtoms>
2891 38
2892
2893 > <Rings>
2894 6
2895
2896 > <AromaticRings>
2897 0
2898
2899 > <MolecularVolume>
2900 541.20
2901
2902 > <RotatableBonds>
2903 6
2904
2905 > <HydrogenBondDonors>
2906 1
2907
2908 > <HydrogenBondAcceptors>
2909 6
2910
2911 > <SLogP>
2912 7.55
2913
2914 > <SMR>
2915 153.79
2916
2917 > <TPSA>
2918 61.07
2919
2920 > <Fsp3Carbons>
2921 0.91
2922
2923 > <Sp3Carbons>
2924 29
2925
2926 > <MolecularComplexity>
2927 65
2928
2929 $$$$
2930 Cefotetan
2931 NPC 12051113412D
2932
2933 36 39 0 0 0 0 999 V2000
2934 0.8582 -0.4014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2935 0.0332 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2936 0.8582 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2937 1.2431 0.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2938 1.5879 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2939 0.0332 -1.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2940 -0.6813 0.0111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2941 1.4415 -1.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2942 0.8036 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2943 2.2861 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2944 -0.6813 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2945 -1.3958 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2946 1.1885 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2947 -0.0208 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2948 -1.3958 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2949 -0.6813 -2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2950 1.9767 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2951 0.9447 2.5444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2952 -2.1102 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2953 -1.3958 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2954 0.0332 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2955 1.7329 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2956 -2.1102 -2.4639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2957 2.1178 3.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2958 -2.8247 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2959 1.6783 4.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2960 2.9422 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2961 -3.5784 -2.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2962 -2.9109 -3.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2963 0.8539 4.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2964 2.0632 4.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2965 3.3817 2.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2966 3.3271 4.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2967 -4.1304 -3.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2968 -3.7499 -1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2969 -3.7179 -3.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2970 1 2 1 0 0 0 0
2971 1 3 1 0 0 0 0
2972 1 4 1 6 0 0 0
2973 1 5 1 0 0 0 0
2974 2 6 1 0 0 0 0
2975 2 7 1 0 0 0 0
2976 3 8 2 0 0 0 0
2977 4 9 1 0 0 0 0
2978 5 10 1 0 0 0 0
2979 6 11 1 0 0 0 0
2980 7 12 1 0 0 0 0
2981 9 13 1 0 0 0 0
2982 9 14 2 0 0 0 0
2983 11 15 2 0 0 0 0
2984 11 16 1 0 0 0 0
2985 13 17 1 0 0 0 0
2986 13 18 1 0 0 0 0
2987 15 19 1 0 0 0 0
2988 16 20 1 0 0 0 0
2989 16 21 2 0 0 0 0
2990 17 22 1 0 0 0 0
2991 19 23 1 0 0 0 0
2992 22 24 2 0 0 0 0
2993 23 25 1 0 0 0 0
2994 24 26 1 0 0 0 0
2995 24 27 1 0 0 0 0
2996 25 28 1 0 0 0 0
2997 25 29 2 0 0 0 0
2998 26 30 1 0 0 0 0
2999 26 31 2 0 0 0 0
3000 27 32 1 0 0 0 0
3001 27 33 2 0 0 0 0
3002 28 34 1 0 0 0 0
3003 28 35 1 0 0 0 0
3004 29 36 1 0 0 0 0
3005 3 6 1 0 0 0 0
3006 12 15 1 0 0 0 0
3007 18 22 1 0 0 0 0
3008 34 36 2 0 0 0 0
3009 M END
3010 > <Name>
3011 Cefotetan
3012
3013 > <MolecularFormula>
3014 C17H17N7O8S4
3015
3016 > <MolecularWeight>
3017 575.62
3018
3019 > <ExactMass>
3020 575.0021
3021
3022 > <HeavyAtoms>
3023 36
3024
3025 > <Rings>
3026 4
3027
3028 > <AromaticRings>
3029 1
3030
3031 > <MolecularVolume>
3032 439.92
3033
3034 > <RotatableBonds>
3035 9
3036
3037 > <HydrogenBondDonors>
3038 4
3039
3040 > <HydrogenBondAcceptors>
3041 15
3042
3043 > <SLogP>
3044 0.03
3045
3046 > <SMR>
3047 130.50
3048
3049 > <TPSA>
3050 219.93
3051
3052 > <Fsp3Carbons>
3053 0.41
3054
3055 > <Sp3Carbons>
3056 7
3057
3058 > <MolecularComplexity>
3059 83
3060
3061 $$$$
3062 Estradiol undecylate
3063 NPC 12051113412D
3064
3065 32 35 0 0 1 0 999 V2000
3066 6.3283 -5.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3067 5.5214 -5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3068 5.2664 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3069 4.4595 -4.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3070 4.2045 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3071 3.3975 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3072 3.1426 -2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3073 2.3356 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3074 2.0807 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3075 1.2737 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3076 1.0188 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3077 1.5708 0.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3078 0.2118 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3079 -0.0431 0.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3080 0.4418 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3081 -0.0431 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3082 -0.8278 1.5433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3083 -1.5422 1.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3084 -1.5422 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3085 -2.2567 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3086 -2.9712 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3087 -3.6856 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3088 -4.4001 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3089 -5.1146 3.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3090 -4.4001 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3091 -3.6856 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3092 -2.9712 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3093 -2.2567 1.5433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3094 -2.2567 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3095 -1.5422 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3096 -0.8278 0.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3097 -0.8865 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3098 1 2 1 0 0 0 0
3099 2 3 1 0 0 0 0
3100 3 4 1 0 0 0 0
3101 4 5 1 0 0 0 0
3102 5 6 1 0 0 0 0
3103 6 7 1 0 0 0 0
3104 7 8 1 0 0 0 0
3105 8 9 1 0 0 0 0
3106 9 10 1 0 0 0 0
3107 10 11 1 0 0 0 0
3108 11 12 2 0 0 0 0
3109 11 13 1 0 0 0 0
3110 14 13 1 6 0 0 0
3111 14 15 1 0 0 0 0
3112 15 16 1 0 0 0 0
3113 17 16 1 6 0 0 0
3114 17 18 1 0 0 0 0
3115 18 19 1 1 0 0 0
3116 19 20 1 0 0 0 0
3117 20 21 1 0 0 0 0
3118 21 22 1 0 0 0 0
3119 22 23 2 0 0 0 0
3120 23 24 1 0 0 0 0
3121 23 25 1 0 0 0 0
3122 25 26 2 0 0 0 0
3123 26 27 1 0 0 0 0
3124 21 27 2 0 0 0 0
3125 27 28 1 0 0 0 0
3126 18 28 1 0 0 0 0
3127 28 29 1 6 0 0 0
3128 29 30 1 0 0 0 0
3129 30 31 1 0 0 0 0
3130 14 31 1 0 0 0 0
3131 17 31 1 0 0 0 0
3132 31 32 1 6 0 0 0
3133 M END
3134 > <Name>
3135 Estradiol undecylate
3136
3137 > <MolecularFormula>
3138 C29H44O3
3139
3140 > <MolecularWeight>
3141 440.66
3142
3143 > <ExactMass>
3144 440.3290
3145
3146 > <HeavyAtoms>
3147 32
3148
3149 > <Rings>
3150 4
3151
3152 > <AromaticRings>
3153 1
3154
3155 > <MolecularVolume>
3156 465.73
3157
3158 > <RotatableBonds>
3159 11
3160
3161 > <HydrogenBondDonors>
3162 1
3163
3164 > <HydrogenBondAcceptors>
3165 3
3166
3167 > <SLogP>
3168 7.98
3169
3170 > <SMR>
3171 130.34
3172
3173 > <TPSA>
3174 46.53
3175
3176 > <Fsp3Carbons>
3177 0.76
3178
3179 > <Sp3Carbons>
3180 22
3181
3182 > <MolecularComplexity>
3183 43
3184
3185 $$$$
3186 Thiamphenicol
3187 NPC 12051113412D
3188
3189 21 21 0 0 0 0 999 V2000
3190 -0.5765 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3191 0.1372 0.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3192 -0.5731 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3193 -1.2904 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3194 0.8511 0.3501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3195 0.1338 1.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3196 -1.2904 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3197 -2.0042 0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3198 1.5650 0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3199 0.8511 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3200 -2.0042 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3201 2.2788 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3202 1.5650 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3203 -2.7180 -0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3204 2.9858 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3205 2.2788 -0.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3206 -3.4319 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3207 -2.1346 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3208 -3.3014 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3209 3.6995 0.3604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3210 2.9858 1.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3211 1 2 1 0 0 0 0
3212 1 3 1 0 0 0 0
3213 1 4 2 0 0 0 0
3214 2 5 1 0 0 0 0
3215 2 6 1 1 0 0 0
3216 3 7 2 0 0 0 0
3217 4 8 1 0 0 0 0
3218 5 9 1 0 0 0 0
3219 5 10 1 6 0 0 0
3220 7 11 1 0 0 0 0
3221 9 12 1 0 0 0 0
3222 10 13 1 0 0 0 0
3223 11 14 1 0 0 0 0
3224 12 15 1 0 0 0 0
3225 12 16 2 0 0 0 0
3226 14 17 1 0 0 0 0
3227 14 18 2 0 0 0 0
3228 14 19 2 0 0 0 0
3229 15 20 1 0 0 0 0
3230 15 21 1 0 0 0 0
3231 8 11 2 0 0 0 0
3232 M END
3233 > <Name>
3234 Thiamphenicol
3235
3236 > <MolecularFormula>
3237 C12H15Cl2NO5S
3238
3239 > <MolecularWeight>
3240 356.22
3241
3242 > <ExactMass>
3243 355.0048
3244
3245 > <HeavyAtoms>
3246 21
3247
3248 > <Rings>
3249 1
3250
3251 > <AromaticRings>
3252 1
3253
3254 > <MolecularVolume>
3255 286.22
3256
3257 > <RotatableBonds>
3258 6
3259
3260 > <HydrogenBondDonors>
3261 3
3262
3263 > <HydrogenBondAcceptors>
3264 6
3265
3266 > <SLogP>
3267 2.34
3268
3269 > <SMR>
3270 80.58
3271
3272 > <TPSA>
3273 103.70
3274
3275 > <Fsp3Carbons>
3276 0.42
3277
3278 > <Sp3Carbons>
3279 5
3280
3281 > <MolecularComplexity>
3282 65
3283
3284 $$$$
3285 Moveltipril
3286 NPC 12051113412D
3287
3288 27 28 0 0 1 0 999 V2000
3289 0.8299 1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3290 0.0229 1.5096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3291 -0.2320 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3292 0.3200 0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3293 0.0651 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3294 -0.7419 -0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3295 0.6171 -1.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3296 1.4241 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3297 0.3622 -2.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3298 0.9142 -2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3299 1.7212 -2.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3300 0.6593 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3301 -0.1477 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3302 -0.4026 -4.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3303 0.1494 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3304 0.9564 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3305 1.2113 -4.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3306 -0.5291 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3307 -1.3361 1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3308 -0.2742 2.9073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3309 0.5105 3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3310 0.5105 3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3311 -0.2742 4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3312 -0.7591 3.5748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3313 -1.5841 3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3314 -1.9966 2.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3315 -1.9966 4.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3316 2 1 1 6 0 0 0
3317 2 3 1 0 0 0 0
3318 3 4 1 0 0 0 0
3319 4 5 1 0 0 0 0
3320 5 6 2 0 0 0 0
3321 5 7 1 0 0 0 0
3322 7 8 1 1 0 0 0
3323 7 9 1 0 0 0 0
3324 9 10 1 0 0 0 0
3325 10 11 2 0 0 0 0
3326 10 12 1 0 0 0 0
3327 12 13 1 0 0 0 0
3328 13 14 1 0 0 0 0
3329 14 15 1 0 0 0 0
3330 15 16 1 0 0 0 0
3331 16 17 1 0 0 0 0
3332 12 17 1 0 0 0 0
3333 2 18 1 0 0 0 0
3334 18 19 2 0 0 0 0
3335 18 20 1 0 0 0 0
3336 20 21 1 0 0 0 0
3337 21 22 1 0 0 0 0
3338 22 23 1 0 0 0 0
3339 23 24 1 0 0 0 0
3340 20 24 1 0 0 0 0
3341 24 25 1 6 0 0 0
3342 25 26 1 0 0 0 0
3343 25 27 2 0 0 0 0
3344 M END
3345 > <Name>
3346 Moveltipril
3347
3348 > <MolecularFormula>
3349 C19H30N2O5S
3350
3351 > <MolecularWeight>
3352 398.52
3353
3354 > <ExactMass>
3355 398.1875
3356
3357 > <HeavyAtoms>
3358 27
3359
3360 > <Rings>
3361 2
3362
3363 > <AromaticRings>
3364 0
3365
3366 > <MolecularVolume>
3367 386.44
3368
3369 > <RotatableBonds>
3370 8
3371
3372 > <HydrogenBondDonors>
3373 2
3374
3375 > <HydrogenBondAcceptors>
3376 7
3377
3378 > <SLogP>
3379 3.19
3380
3381 > <SMR>
3382 105.18
3383
3384 > <TPSA>
3385 103.78
3386
3387 > <Fsp3Carbons>
3388 0.79
3389
3390 > <Sp3Carbons>
3391 15
3392
3393 > <MolecularComplexity>
3394 53
3395
3396 $$$$
3397 Nicardipine
3398 NPC 12051113412D
3399
3400 35 37 0 0 0 0 999 V2000
3401 1.0819 -3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3402 1.0819 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3403 1.7964 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3404 2.5109 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3405 1.7964 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3406 2.5109 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3407 3.2253 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3408 2.5109 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3409 1.7964 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3410 1.7964 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3411 1.0819 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3412 1.0819 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3413 0.3674 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3414 -0.3470 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3415 -1.0615 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3416 -1.0615 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3417 -0.3470 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3418 0.3674 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3419 -0.3470 -3.5475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3420 0.3674 -3.9600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3421 -1.0615 -3.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3422 0.3674 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3423 -0.3470 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3424 0.3674 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3425 -0.3470 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3426 -0.3470 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3427 -1.0615 2.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3428 -1.7760 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3429 -1.0615 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3430 -1.7760 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3431 -1.7760 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3432 -2.4904 5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3433 -3.2049 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3434 -3.2049 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3435 -2.4904 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3436 1 2 1 0 0 0 0
3437 2 3 1 0 0 0 0
3438 3 4 2 0 0 0 0
3439 3 5 1 0 0 0 0
3440 5 6 2 0 0 0 0
3441 6 7 1 0 0 0 0
3442 6 8 1 0 0 0 0
3443 8 9 1 0 0 0 0
3444 9 10 1 0 0 0 0
3445 9 11 2 0 0 0 0
3446 11 12 1 0 0 0 0
3447 5 12 1 0 0 0 0
3448 12 13 1 0 0 0 0
3449 13 14 1 0 0 0 0
3450 14 15 2 0 0 0 0
3451 15 16 1 0 0 0 0
3452 16 17 2 0 0 0 0
3453 17 18 1 0 0 0 0
3454 13 18 2 0 0 0 0
3455 17 19 1 0 0 0 0
3456 19 20 1 0 0 0 0
3457 19 21 2 0 0 0 0
3458 11 22 1 0 0 0 0
3459 22 23 2 0 0 0 0
3460 22 24 1 0 0 0 0
3461 24 25 1 0 0 0 0
3462 25 26 1 0 0 0 0
3463 26 27 1 0 0 0 0
3464 27 28 1 0 0 0 0
3465 27 29 1 0 0 0 0
3466 29 30 1 0 0 0 0
3467 30 31 1 0 0 0 0
3468 31 32 2 0 0 0 0
3469 32 33 1 0 0 0 0
3470 33 34 2 0 0 0 0
3471 34 35 1 0 0 0 0
3472 30 35 2 0 0 0 0
3473 M CHG 2 19 1 20 -1
3474 M END
3475 > <Name>
3476 Nicardipine
3477
3478 > <MolecularFormula>
3479 C26H29N3O6
3480
3481 > <MolecularWeight>
3482 479.52
3483
3484 > <ExactMass>
3485 479.2056
3486
3487 > <HeavyAtoms>
3488 35
3489
3490 > <Rings>
3491 3
3492
3493 > <AromaticRings>
3494 2
3495
3496 > <MolecularVolume>
3497 456.18
3498
3499 > <RotatableBonds>
3500 11
3501
3502 > <HydrogenBondDonors>
3503 1
3504
3505 > <HydrogenBondAcceptors>
3506 9
3507
3508 > <SLogP>
3509 4.25
3510
3511 > <SMR>
3512 131.10
3513
3514 > <TPSA>
3515 111.01
3516
3517 > <Fsp3Carbons>
3518 0.31
3519
3520 > <Sp3Carbons>
3521 8
3522
3523 > <MolecularComplexity>
3524 70
3525
3526 $$$$
3527 Cinnarizine
3528 NPC 12051113412D
3529
3530 28 31 0 0 0 0 999 V2000
3531 -0.5103 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3532 0.2041 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3533 0.2041 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3534 0.9186 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3535 0.9186 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3536 1.6331 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3537 2.3475 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3538 2.3475 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3539 1.6331 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3540 -0.5103 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3541 0.2041 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3542 0.2041 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3543 -0.5103 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3544 -1.2248 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3545 -1.2248 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3546 -0.5103 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3547 -1.2248 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3548 -1.2248 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3549 -1.9393 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3550 -2.6537 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3551 -2.6537 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3552 -1.9393 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3553 0.2041 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3554 0.9186 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3555 1.6331 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3556 1.6331 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3557 0.9186 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3558 0.2041 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3559 2 1 1 0 0 0 0
3560 2 3 2 0 0 0 0
3561 3 4 1 0 0 0 0
3562 4 5 1 0 0 0 0
3563 5 6 2 0 0 0 0
3564 6 7 1 0 0 0 0
3565 7 8 2 0 0 0 0
3566 8 9 1 0 0 0 0
3567 4 9 2 0 0 0 0
3568 1 10 1 0 0 0 0
3569 10 11 1 0 0 0 0
3570 11 12 1 0 0 0 0
3571 12 13 1 0 0 0 0
3572 13 14 1 0 0 0 0
3573 14 15 1 0 0 0 0
3574 10 15 1 0 0 0 0
3575 13 16 1 0 0 0 0
3576 16 17 1 0 0 0 0
3577 17 18 1 0 0 0 0
3578 18 19 2 0 0 0 0
3579 19 20 1 0 0 0 0
3580 20 21 2 0 0 0 0
3581 21 22 1 0 0 0 0
3582 17 22 2 0 0 0 0
3583 16 23 1 0 0 0 0
3584 23 24 1 0 0 0 0
3585 24 25 2 0 0 0 0
3586 25 26 1 0 0 0 0
3587 26 27 2 0 0 0 0
3588 27 28 1 0 0 0 0
3589 23 28 2 0 0 0 0
3590 M END
3591 > <Name>
3592 Cinnarizine
3593
3594 > <MolecularFormula>
3595 C26H28N2
3596
3597 > <MolecularWeight>
3598 368.51
3599
3600 > <ExactMass>
3601 368.2252
3602
3603 > <HeavyAtoms>
3604 28
3605
3606 > <Rings>
3607 4
3608
3609 > <AromaticRings>
3610 3
3611
3612 > <MolecularVolume>
3613 371.82
3614
3615 > <RotatableBonds>
3616 6
3617
3618 > <HydrogenBondDonors>
3619 0
3620
3621 > <HydrogenBondAcceptors>
3622 2
3623
3624 > <SLogP>
3625 6.53
3626
3627 > <SMR>
3628 120.67
3629
3630 > <TPSA>
3631 6.48
3632
3633 > <Fsp3Carbons>
3634 0.23
3635
3636 > <Sp3Carbons>
3637 6
3638
3639 > <MolecularComplexity>
3640 34
3641
3642 $$$$
3643 Ambroxol
3644 NPC 12051113412D
3645
3646 18 19 0 0 0 0 999 V2000
3647 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3648 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3649 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3650 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3651 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3652 3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3653 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3654 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3655 5.0013 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3656 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3657 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3658 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3659 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3660 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3661 1.4289 -4.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3662 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3663 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3664 0.0000 -2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3665 1 2 1 0 0 0 0
3666 2 3 2 0 0 0 0
3667 3 4 1 0 0 0 0
3668 4 5 1 0 0 0 0
3669 6 5 1 1 0 0 0
3670 6 7 1 0 0 0 0
3671 7 8 1 0 0 0 0
3672 8 9 1 0 0 0 0
3673 9 10 1 6 0 0 0
3674 9 11 1 0 0 0 0
3675 11 12 1 0 0 0 0
3676 6 12 1 0 0 0 0
3677 3 13 1 0 0 0 0
3678 13 14 2 0 0 0 0
3679 14 15 1 0 0 0 0
3680 14 16 1 0 0 0 0
3681 16 17 2 0 0 0 0
3682 2 17 1 0 0 0 0
3683 17 18 1 0 0 0 0
3684 M END
3685 > <Name>
3686 Ambroxol
3687
3688 > <MolecularFormula>
3689 C13H18Br2N2O
3690
3691 > <MolecularWeight>
3692 378.10
3693
3694 > <ExactMass>
3695 375.9786
3696
3697 > <HeavyAtoms>
3698 18
3699
3700 > <Rings>
3701 2
3702
3703 > <AromaticRings>
3704 1
3705
3706 > <MolecularVolume>
3707 259.27
3708
3709 > <RotatableBonds>
3710 3
3711
3712 > <HydrogenBondDonors>
3713 3
3714
3715 > <HydrogenBondAcceptors>
3716 3
3717
3718 > <SLogP>
3719 3.76
3720
3721 > <SMR>
3722 82.38
3723
3724 > <TPSA>
3725 58.28
3726
3727 > <Fsp3Carbons>
3728 0.54
3729
3730 > <Sp3Carbons>
3731 7
3732
3733 > <MolecularComplexity>
3734 51
3735
3736 $$$$
3737 Medroxyprogesterone acetate
3738 NPC 12051113412D
3739
3740 31 34 0 0 0 0 999 V2000
3741 5.7739 -6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3742 6.4805 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3743 5.0776 -5.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3744 5.7739 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3745 6.5085 -4.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3746 7.2778 -6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3747 4.3502 -6.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3748 5.0776 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3749 5.0637 -7.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3750 7.2986 -4.6861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3751 5.7843 -4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3752 6.5107 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3753 7.7825 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3754 4.3363 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3755 3.6435 -5.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3756 4.3413 -5.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3757 5.0737 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3758 7.4784 -3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3759 8.2316 -4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3760 3.6435 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3761 2.9229 -6.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3762 7.0607 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3763 8.2687 -3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3764 2.8985 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3765 2.2684 -7.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3766 5.7843 -5.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3767 6.5113 -6.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3768 5.0185 -6.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3769 9.0310 -5.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3770 9.8345 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3771 9.0225 -5.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3772 1 4 1 0 0 0 0
3773 2 5 1 0 0 0 0
3774 2 6 1 0 0 0 0
3775 3 7 1 0 0 0 0
3776 3 8 1 0 0 0 0
3777 4 9 1 0 0 0 0
3778 5 10 1 0 0 0 0
3779 5 11 1 0 0 0 0
3780 5 12 1 1 0 0 0
3781 6 13 1 0 0 0 0
3782 7 14 1 0 0 0 0
3783 7 15 1 0 0 0 0
3784 7 16 1 1 0 0 0
3785 9 17 1 6 0 0 0
3786 10 18 1 1 0 0 0
3787 10 19 1 6 0 0 0
3788 14 20 2 0 0 0 0
3789 15 21 1 0 0 0 0
3790 18 22 1 0 0 0 0
3791 18 23 2 0 0 0 0
3792 20 24 1 0 0 0 0
3793 24 25 2 0 0 0 0
3794 8 11 1 0 0 0 0
3795 9 14 1 0 0 0 0
3796 10 13 1 0 0 0 0
3797 21 24 1 0 0 0 0
3798 1 26 1 1 0 0 0
3799 2 27 1 6 0 0 0
3800 3 28 1 6 0 0 0
3801 19 29 1 0 0 0 0
3802 1 2 1 0 0 0 0
3803 29 30 1 0 0 0 0
3804 1 3 1 0 0 0 0
3805 29 31 2 0 0 0 0
3806 M END
3807 > <Name>
3808 Medroxyprogesterone acetate
3809
3810 > <MolecularFormula>
3811 C24H34O4
3812
3813 > <MolecularWeight>
3814 386.52
3815
3816 > <ExactMass>
3817 386.2457
3818
3819 > <HeavyAtoms>
3820 28
3821
3822 > <Rings>
3823 4
3824
3825 > <AromaticRings>
3826 0
3827
3828 > <MolecularVolume>
3829 398.92
3830
3831 > <RotatableBonds>
3832 3
3833
3834 > <HydrogenBondDonors>
3835 0
3836
3837 > <HydrogenBondAcceptors>
3838 4
3839
3840 > <SLogP>
3841 4.94
3842
3843 > <SMR>
3844 106.95
3845
3846 > <TPSA>
3847 60.44
3848
3849 > <Fsp3Carbons>
3850 0.79
3851
3852 > <Sp3Carbons>
3853 19
3854
3855 > <MolecularComplexity>
3856 38
3857
3858 $$$$
3859 Fluocinonide
3860 NPC 12051113412D
3861
3862 37 41 0 0 0 0 999 V2000
3863 3.0380 -3.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3864 2.2976 -4.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3865 3.7813 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3866 3.9631 -3.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3867 3.0380 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3868 2.2976 -5.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3869 1.5815 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3870 2.2976 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3871 3.7813 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3872 4.5290 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3873 4.8127 -3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3874 1.5815 -5.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3875 0.8320 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3876 5.1177 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3877 5.4886 -3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3878 0.8320 -5.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3879 1.5815 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3880 0.2542 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3881 0.0886 -5.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3882 0.8471 -5.7768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3883 0.8320 -6.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3884 0.0886 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3885 -0.6276 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3886 0.1067 -4.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3887 0.8230 -7.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3888 -0.6276 -6.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3889 -1.3770 -5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3890 -1.3770 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3891 -1.9368 -6.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3892 2.2976 -5.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3893 3.6616 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3894 2.4144 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3895 2.4073 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3896 1.7804 -1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3897 1.7733 -0.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3898 1.1603 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3899 1.5747 -4.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3900 2 8 1 1 0 0 0
3901 3 9 1 0 0 0 0
3902 3 10 1 6 0 0 0
3903 4 11 1 0 0 0 0
3904 6 12 1 0 0 0 0
3905 7 13 1 0 0 0 0
3906 11 14 1 0 0 0 0
3907 11 15 1 0 0 0 0
3908 12 16 1 0 0 0 0
3909 12 17 1 0 0 0 0
3910 13 18 1 1 0 0 0
3911 16 19 1 0 0 0 0
3912 16 20 1 6 0 0 0
3913 17 21 1 0 0 0 0
3914 19 22 1 0 0 0 0
3915 19 23 1 0 0 0 0
3916 19 24 1 1 0 0 0
3917 21 25 1 6 0 0 0
3918 22 26 2 0 0 0 0
3919 23 27 2 0 0 0 0
3920 26 28 1 0 0 0 0
3921 28 29 2 0 0 0 0
3922 6 9 1 0 0 0 0
3923 10 11 1 0 0 0 0
3924 13 16 1 0 0 0 0
3925 21 22 1 0 0 0 0
3926 27 28 1 0 0 0 0
3927 6 30 1 6 0 0 0
3928 5 31 2 0 0 0 0
3929 1 2 1 0 0 0 0
3930 5 32 1 0 0 0 0
3931 1 3 1 0 0 0 0
3932 32 33 1 0 0 0 0
3933 1 4 1 6 0 0 0
3934 33 34 1 0 0 0 0
3935 1 5 1 1 0 0 0
3936 34 35 2 0 0 0 0
3937 2 6 1 0 0 0 0
3938 34 36 1 0 0 0 0
3939 2 7 1 0 0 0 0
3940 12 37 1 1 0 0 0
3941 M END
3942 > <Name>
3943 Fluocinonide
3944
3945 > <MolecularFormula>
3946 C26H32F2O7
3947
3948 > <MolecularWeight>
3949 494.52
3950
3951 > <ExactMass>
3952 494.2116
3953
3954 > <HeavyAtoms>
3955 35
3956
3957 > <Rings>
3958 5
3959
3960 > <AromaticRings>
3961 0
3962
3963 > <MolecularVolume>
3964 457.03
3965
3966 > <RotatableBonds>
3967 4
3968
3969 > <HydrogenBondDonors>
3970 1
3971
3972 > <HydrogenBondAcceptors>
3973 7
3974
3975 > <SLogP>
3976 4.94
3977
3978 > <SMR>
3979 121.99
3980
3981 > <TPSA>
3982 103.27
3983
3984 > <Fsp3Carbons>
3985 0.73
3986
3987 > <Sp3Carbons>
3988 19
3989
3990 > <MolecularComplexity>
3991 53
3992
3993 $$$$
3994 Capecitabine
3995 NPC 12051113412D
3996
3997 25 26 0 0 1 0 999 V2000
3998 0.6297 -5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3999 0.0776 -5.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4000 0.3326 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4001 -0.2194 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4002 0.0355 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4003 -0.5165 -2.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4004 -0.2616 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4005 0.5454 -1.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4006 -0.8136 -1.0274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4007 -0.5587 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4008 0.2483 -0.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4009 0.5032 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4010 1.3102 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4011 -0.0488 1.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4012 -0.8558 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4013 -1.1107 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4014 -1.9177 0.1988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4015 0.2061 2.1111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4016 0.9907 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4017 0.9907 3.1911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4018 1.6582 3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4019 0.2061 3.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4020 -0.0488 4.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4021 -0.2788 2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4022 -1.1038 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4023 1 2 1 0 0 0 0
4024 2 3 1 0 0 0 0
4025 3 4 1 0 0 0 0
4026 4 5 1 0 0 0 0
4027 5 6 1 0 0 0 0
4028 6 7 1 0 0 0 0
4029 7 8 2 0 0 0 0
4030 7 9 1 0 0 0 0
4031 9 10 1 0 0 0 0
4032 10 11 2 0 0 0 0
4033 11 12 1 0 0 0 0
4034 12 13 2 0 0 0 0
4035 12 14 1 0 0 0 0
4036 14 15 1 0 0 0 0
4037 15 16 2 0 0 0 0
4038 10 16 1 0 0 0 0
4039 16 17 1 0 0 0 0
4040 14 18 1 0 0 0 0
4041 18 19 1 1 0 0 0
4042 19 20 1 0 0 0 0
4043 20 21 1 1 0 0 0
4044 20 22 1 0 0 0 0
4045 22 23 1 6 0 0 0
4046 22 24 1 0 0 0 0
4047 18 24 1 0 0 0 0
4048 24 25 1 6 0 0 0
4049 M END
4050 > <Name>
4051 Capecitabine
4052
4053 > <MolecularFormula>
4054 C15H22FN3O6
4055
4056 > <MolecularWeight>
4057 359.35
4058
4059 > <ExactMass>
4060 359.1493
4061
4062 > <HeavyAtoms>
4063 25
4064
4065 > <Rings>
4066 2
4067
4068 > <AromaticRings>
4069 1
4070
4071 > <MolecularVolume>
4072 313.69
4073
4074 > <RotatableBonds>
4075 8
4076
4077 > <HydrogenBondDonors>
4078 3
4079
4080 > <HydrogenBondAcceptors>
4081 9
4082
4083 > <SLogP>
4084 2.80
4085
4086 > <SMR>
4087 86.68
4088
4089 > <TPSA>
4090 124.98
4091
4092 > <Fsp3Carbons>
4093 0.67
4094
4095 > <Sp3Carbons>
4096 10
4097
4098 > <MolecularComplexity>
4099 82
4100
4101 $$$$
4102 Alfaprostol
4103 NPC 12051113412D
4104
4105 30 31 0 0 0 0 999 V2000
4106 0.3826 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4107 0.1277 -3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4108 -0.6793 -3.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4109 0.6797 -4.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4110 -0.9342 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4111 -2.8131 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4112 -3.2256 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4113 -4.0506 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4114 -4.4631 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4115 -4.0506 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4116 -3.2256 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4117 2.9940 0.6677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4118 2.9940 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4119 2.2094 1.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4120 1.7244 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4121 2.2094 0.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4122 0.8994 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4123 0.0744 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4124 -0.7506 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4125 3.6614 0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4126 1.9544 2.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4127 1.9544 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4128 2.5064 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4129 2.2515 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4130 1.4445 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4131 -1.5756 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4132 -1.9881 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4133 -0.7506 0.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4134 -0.7506 1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4135 1.1896 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4136 16 12 1 0 0 0 0
4137 13 14 1 0 0 0 0
4138 6 7 1 0 0 0 0
4139 6 11 1 0 0 0 0
4140 17 18 3 0 0 0 0
4141 17 15 1 1 0 0 0
4142 7 8 1 0 0 0 0
4143 19 18 1 0 0 0 0
4144 8 9 1 0 0 0 0
4145 12 20 1 6 0 0 0
4146 9 10 1 0 0 0 0
4147 14 21 1 6 0 0 0
4148 10 11 1 0 0 0 0
4149 16 22 1 6 0 0 0
4150 12 13 1 0 0 0 0
4151 22 23 1 0 0 0 0
4152 2 3 1 0 0 0 0
4153 23 24 2 0 0 0 0
4154 1 2 1 0 0 0 0
4155 24 25 1 0 0 0 0
4156 2 4 2 0 0 0 0
4157 19 26 1 0 0 0 0
4158 26 27 1 0 0 0 0
4159 27 6 1 0 0 0 0
4160 3 5 1 0 0 0 0
4161 19 28 1 1 0 0 0
4162 14 15 1 0 0 0 0
4163 19 29 1 0 0 0 0
4164 15 16 1 0 0 0 0
4165 25 30 1 0 0 0 0
4166 30 1 1 0 0 0 0
4167 M END
4168 > <Name>
4169 Alfaprostol
4170
4171 > <MolecularFormula>
4172 C24H38O5
4173
4174 > <MolecularWeight>
4175 406.56
4176
4177 > <ExactMass>
4178 406.2719
4179
4180 > <HeavyAtoms>
4181 29
4182
4183 > <Rings>
4184 2
4185
4186 > <AromaticRings>
4187 0
4188
4189 > <MolecularVolume>
4190 432.43
4191
4192 > <RotatableBonds>
4193 10
4194
4195 > <HydrogenBondDonors>
4196 3
4197
4198 > <HydrogenBondAcceptors>
4199 5
4200
4201 > <SLogP>
4202 4.22
4203
4204 > <SMR>
4205 114.36
4206
4207 > <TPSA>
4208 86.99
4209
4210 > <Fsp3Carbons>
4211 0.79
4212
4213 > <Sp3Carbons>
4214 19
4215
4216 > <MolecularComplexity>
4217 43
4218
4219 $$$$
4220 Carboprost
4221 NPC 12051113412D
4222
4223 26 26 0 0 0 0 999 V2000
4224 -2.1848 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4225 -2.1848 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4226 -2.9285 0.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4227 -1.4753 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4228 -2.9138 -0.5382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4229 -1.4606 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4230 -3.4472 0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4231 -3.1585 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4232 -0.7462 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4233 -3.1071 -1.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4234 -0.7462 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4235 0.1713 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4236 -0.0294 -0.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4237 0.8734 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4238 0.6801 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4239 -0.6801 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4240 0.6190 -1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4241 1.5585 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4242 1.3823 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4243 2.2557 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4244 2.0795 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4245 2.8894 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4246 2.7646 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4247 3.4741 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4248 2.8894 0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4249 3.4276 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4250 1 2 1 0 0 0 0
4251 1 3 1 0 0 0 0
4252 1 4 1 0 0 0 0
4253 2 5 1 0 0 0 0
4254 2 6 1 0 0 0 0
4255 3 7 1 0 0 0 0
4256 3 8 1 6 0 0 0
4257 4 9 1 0 0 0 0
4258 5 10 1 6 0 0 0
4259 6 11 2 0 0 0 0
4260 9 12 2 0 0 0 0
4261 11 13 1 0 0 0 0
4262 12 14 1 0 0 0 0
4263 13 15 1 0 0 0 0
4264 13 16 1 0 0 0 0
4265 13 17 1 6 0 0 0
4266 14 18 1 0 0 0 0
4267 15 19 1 0 0 0 0
4268 18 20 1 0 0 0 0
4269 19 21 1 0 0 0 0
4270 20 22 1 0 0 0 0
4271 21 23 1 0 0 0 0
4272 22 24 1 0 0 0 0
4273 22 25 2 0 0 0 0
4274 23 26 1 0 0 0 0
4275 5 7 1 0 0 0 0
4276 M END
4277 > <Name>
4278 Carboprost
4279
4280 > <MolecularFormula>
4281 C21H36O5
4282
4283 > <MolecularWeight>
4284 368.51
4285
4286 > <ExactMass>
4287 368.2563
4288
4289 > <HeavyAtoms>
4290 26
4291
4292 > <Rings>
4293 1
4294
4295 > <AromaticRings>
4296 0
4297
4298 > <MolecularVolume>
4299 395.53
4300
4301 > <RotatableBonds>
4302 12
4303
4304 > <HydrogenBondDonors>
4305 4
4306
4307 > <HydrogenBondAcceptors>
4308 5
4309
4310 > <SLogP>
4311 4.29
4312
4313 > <SMR>
4314 104.30
4315
4316 > <TPSA>
4317 97.99
4318
4319 > <Fsp3Carbons>
4320 0.76
4321
4322 > <Sp3Carbons>
4323 16
4324
4325 > <MolecularComplexity>
4326 40
4327
4328 $$$$
4329 Silodosin
4330 NPC 12051113412D
4331
4332 35 37 0 0 1 0 999 V2000
4333 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4334 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4335 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4336 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4337 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4338 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4339 -2.3149 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4340 -3.1354 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4341 -3.4710 -3.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4342 -4.2780 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4343 -4.8300 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4344 -5.6370 -3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4345 -6.1890 -3.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4346 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4347 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4348 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4349 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4350 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4351 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4352 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4353 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4354 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4355 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4356 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4357 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4358 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4359 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4360 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4361 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4362 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4363 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4364 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4365 6.4302 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4366 6.1283 -3.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4367 5.3033 -1.7605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4368 2 1 1 6 0 0 0
4369 2 3 1 0 0 0 0
4370 3 4 1 0 0 0 0
4371 4 5 2 0 0 0 0
4372 5 6 1 0 0 0 0
4373 6 7 1 0 0 0 0
4374 7 8 1 0 0 0 0
4375 8 9 1 0 0 0 0
4376 9 10 1 0 0 0 0
4377 10 11 1 0 0 0 0
4378 11 12 1 0 0 0 0
4379 12 13 1 0 0 0 0
4380 9 14 1 0 0 0 0
4381 6 14 2 0 0 0 0
4382 14 15 1 0 0 0 0
4383 15 16 2 0 0 0 0
4384 4 16 1 0 0 0 0
4385 15 17 1 0 0 0 0
4386 17 18 1 0 0 0 0
4387 17 19 2 0 0 0 0
4388 2 20 1 0 0 0 0
4389 20 21 1 0 0 0 0
4390 21 22 1 0 0 0 0
4391 22 23 1 0 0 0 0
4392 23 24 1 0 0 0 0
4393 24 25 2 0 0 0 0
4394 25 26 1 0 0 0 0
4395 26 27 2 0 0 0 0
4396 27 28 1 0 0 0 0
4397 28 29 2 0 0 0 0
4398 24 29 1 0 0 0 0
4399 29 30 1 0 0 0 0
4400 30 31 1 0 0 0 0
4401 31 32 1 0 0 0 0
4402 32 33 1 0 0 0 0
4403 32 34 1 0 0 0 0
4404 32 35 1 0 0 0 0
4405 M END
4406 > <Name>
4407 Silodosin
4408
4409 > <MolecularFormula>
4410 C25H32F3N3O4
4411
4412 > <MolecularWeight>
4413 495.53
4414
4415 > <ExactMass>
4416 495.2345
4417
4418 > <HeavyAtoms>
4419 35
4420
4421 > <Rings>
4422 3
4423
4424 > <AromaticRings>
4425 2
4426
4427 > <MolecularVolume>
4428 450.07
4429
4430 > <RotatableBonds>
4431 14
4432
4433 > <HydrogenBondDonors>
4434 3
4435
4436 > <HydrogenBondAcceptors>
4437 7
4438
4439 > <SLogP>
4440 5.35
4441
4442 > <SMR>
4443 131.20
4444
4445 > <TPSA>
4446 97.05
4447
4448 > <Fsp3Carbons>
4449 0.48
4450
4451 > <Sp3Carbons>
4452 12
4453
4454 > <MolecularComplexity>
4455 76
4456
4457 $$$$
4458 Ethylmorphine
4459 NPC 12051113412D
4460
4461 23 27 0 0 1 0 999 V2000
4462 -2.1620 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4463 -1.8727 2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4464 -1.1179 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4465 -0.7260 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4466 -1.4330 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4467 -1.3878 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4468 -0.6406 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4469 -0.5065 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4470 0.2658 -1.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4471 0.8901 -1.1094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4472 1.6837 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4473 2.2805 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4474 2.0753 0.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4475 2.6554 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4476 1.2652 0.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4477 0.8275 1.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4478 0.0100 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4479 0.0100 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4480 0.7146 -0.3147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4481 -0.1672 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4482 -0.7659 -0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4483 -0.5422 -1.6912 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4484 -1.3563 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4485 1 2 1 0 0 0 0
4486 2 3 1 0 0 0 0
4487 3 4 1 0 0 0 0
4488 4 5 1 0 0 0 0
4489 5 6 2 0 0 0 0
4490 6 7 1 0 0 0 0
4491 7 8 1 0 0 0 0
4492 8 9 1 0 0 0 0
4493 9 10 1 0 0 0 0
4494 10 11 1 1 0 0 0
4495 11 12 2 0 0 0 0
4496 12 13 1 0 0 0 0
4497 13 14 1 6 0 0 0
4498 13 15 1 0 0 0 0
4499 15 16 1 6 0 0 0
4500 16 17 1 0 0 0 0
4501 4 17 2 0 0 0 0
4502 17 18 1 0 0 0 0
4503 7 18 2 0 0 0 0
4504 19 18 1 6 0 0 0
4505 10 19 1 0 0 0 0
4506 15 19 1 0 0 0 0
4507 19 20 1 0 0 0 0
4508 20 21 1 0 0 0 0
4509 21 22 1 0 0 0 0
4510 9 22 1 6 0 0 0
4511 22 23 1 0 0 0 0
4512 M END
4513 > <Name>
4514 Ethylmorphine
4515
4516 > <MolecularFormula>
4517 C19H23NO3
4518
4519 > <MolecularWeight>
4520 313.39
4521
4522 > <ExactMass>
4523 313.1678
4524
4525 > <HeavyAtoms>
4526 23
4527
4528 > <Rings>
4529 5
4530
4531 > <AromaticRings>
4532 1
4533
4534 > <MolecularVolume>
4535 291.37
4536
4537 > <RotatableBonds>
4538 2
4539
4540 > <HydrogenBondDonors>
4541 1
4542
4543 > <HydrogenBondAcceptors>
4544 4
4545
4546 > <SLogP>
4547 3.32
4548
4549 > <SMR>
4550 89.60
4551
4552 > <TPSA>
4553 44.00
4554
4555 > <Fsp3Carbons>
4556 0.58
4557
4558 > <Sp3Carbons>
4559 11
4560
4561 > <MolecularComplexity>
4562 62
4563
4564 $$$$
4565 Cefminox
4566 NPC 12051113412D
4567
4568 33 35 0 0 1 0 999 V2000
4569 -1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4570 -0.7145 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4571 0.0000 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4572 0.4125 -1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4573 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4574 -0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4575 0.4125 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4576 1.2375 -0.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4577 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4578 2.4750 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4579 2.8875 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4580 2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4581 3.7125 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4582 2.4750 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4583 0.7145 -2.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4584 1.5395 -2.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4585 1.9520 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4586 1.5395 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4587 1.9520 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4588 2.7770 -4.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4589 3.1895 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4590 4.0100 -5.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4591 4.1815 -6.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4592 3.4670 -6.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4593 2.8539 -6.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4594 2.0469 -6.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4595 0.7145 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4596 0.3020 -3.3809 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4597 -0.4125 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4598 -1.2094 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4599 0.3020 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4600 -0.5230 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4601 0.7145 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4602 1 2 1 0 0 0 0
4603 3 2 1 6 0 0 0
4604 3 4 1 1 0 0 0
4605 4 5 1 0 0 0 0
4606 5 6 2 0 0 0 0
4607 5 7 1 0 0 0 0
4608 7 8 1 0 0 0 0
4609 8 9 1 0 0 0 0
4610 9 10 1 0 0 0 0
4611 10 11 1 1 0 0 0
4612 10 12 1 0 0 0 0
4613 12 13 1 0 0 0 0
4614 12 14 2 0 0 0 0
4615 3 15 1 0 0 0 0
4616 15 16 1 0 0 0 0
4617 16 17 1 0 0 0 0
4618 17 18 1 0 0 0 0
4619 18 19 1 0 0 0 0
4620 19 20 1 0 0 0 0
4621 20 21 1 0 0 0 0
4622 21 22 2 0 0 0 0
4623 22 23 1 0 0 0 0
4624 23 24 2 0 0 0 0
4625 24 25 1 0 0 0 0
4626 21 25 1 0 0 0 0
4627 25 26 1 0 0 0 0
4628 18 27 2 0 0 0 0
4629 27 28 1 0 0 0 0
4630 15 28 1 1 0 0 0
4631 28 29 1 0 0 0 0
4632 3 29 1 0 0 0 0
4633 29 30 2 0 0 0 0
4634 27 31 1 0 0 0 0
4635 31 32 1 0 0 0 0
4636 31 33 2 0 0 0 0
4637 M END
4638 > <Name>
4639 Cefminox
4640
4641 > <MolecularFormula>
4642 C16H21N7O7S3
4643
4644 > <MolecularWeight>
4645 519.58
4646
4647 > <ExactMass>
4648 519.0665
4649
4650 > <HeavyAtoms>
4651 33
4652
4653 > <Rings>
4654 3
4655
4656 > <AromaticRings>
4657 1
4658
4659 > <MolecularVolume>
4660 412.96
4661
4662 > <RotatableBonds>
4663 11
4664
4665 > <HydrogenBondDonors>
4666 4
4667
4668 > <HydrogenBondAcceptors>
4669 14
4670
4671 > <SLogP>
4672 0.16
4673
4674 > <SMR>
4675 121.59
4676
4677 > <TPSA>
4678 202.86
4679
4680 > <Fsp3Carbons>
4681 0.56
4682
4683 > <Sp3Carbons>
4684 9
4685
4686 > <MolecularComplexity>
4687 84
4688
4689 $$$$
4690 Zabicipril
4691 NPC 12051113412D
4692
4693 33 35 0 0 0 0 999 V2000
4694 -2.6044 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4695 -2.6044 -2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4696 -1.8923 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4697 -1.1802 -2.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4698 -1.1802 -1.6460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4699 -1.8923 -1.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4700 -2.3127 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4701 -1.4876 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4702 -0.4708 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4703 -0.4750 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4704 0.2417 -1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4705 0.1542 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4706 0.8668 -2.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4707 1.5793 -2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4708 0.1500 -3.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4709 0.8626 -1.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4710 1.5751 -1.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4711 2.2877 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4712 3.0003 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4713 3.7128 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4714 3.7090 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4715 4.4208 -2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4716 5.1354 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4717 5.1337 -1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4718 4.4214 -1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4719 1.5709 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4720 0.8543 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4721 2.2835 0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4722 2.9961 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4723 3.7086 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4724 -1.8923 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4725 -1.8923 -0.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4726 1.4502 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4727 3 7 1 0 0 0 0
4728 12 15 2 0 0 0 0
4729 1 2 1 0 0 0 0
4730 13 16 1 0 0 0 0
4731 6 8 1 0 0 0 0
4732 16 17 1 0 0 0 0
4733 7 8 1 0 0 0 0
4734 17 18 1 0 0 0 0
4735 1 6 1 0 0 0 0
4736 18 19 1 0 0 0 0
4737 5 9 1 1 0 0 0
4738 19 20 1 0 0 0 0
4739 2 3 1 0 0 0 0
4740 20 21 2 0 0 0 0
4741 9 10 2 0 0 0 0
4742 21 22 1 0 0 0 0
4743 3 4 1 0 0 0 0
4744 22 23 2 0 0 0 0
4745 9 11 1 0 0 0 0
4746 23 24 1 0 0 0 0
4747 4 5 1 0 0 0 0
4748 24 25 2 0 0 0 0
4749 25 20 1 0 0 0 0
4750 4 12 1 0 0 0 0
4751 17 26 1 1 0 0 0
4752 5 6 1 0 0 0 0
4753 26 27 2 0 0 0 0
4754 12 13 1 0 0 0 0
4755 26 28 1 0 0 0 0
4756 28 29 1 0 0 0 0
4757 13 14 1 1 0 0 0
4758 29 30 1 0 0 0 0
4759 3 31 1 1 0 0 0
4760 6 32 1 6 0 0 0
4761 13 33 1 6 0 0 0
4762 M END
4763 > <Name>
4764 Zabicipril
4765
4766 > <MolecularFormula>
4767 C23H32N2O5
4768
4769 > <MolecularWeight>
4770 416.51
4771
4772 > <ExactMass>
4773 416.2311
4774
4775 > <HeavyAtoms>
4776 30
4777
4778 > <Rings>
4779 4
4780
4781 > <AromaticRings>
4782 1
4783
4784 > <MolecularVolume>
4785 404.79
4786
4787 > <RotatableBonds>
4788 10
4789
4790 > <HydrogenBondDonors>
4791 2
4792
4793 > <HydrogenBondAcceptors>
4794 7
4795
4796 > <SLogP>
4797 3.81
4798
4799 > <SMR>
4800 114.34
4801
4802 > <TPSA>
4803 95.94
4804
4805 > <Fsp3Carbons>
4806 0.61
4807
4808 > <Sp3Carbons>
4809 14
4810
4811 > <MolecularComplexity>
4812 58
4813
4814 $$$$
4815 Riboflavin phosphate
4816 NPC 12051113412D
4817
4818 31 33 0 0 1 0 999 V2000
4819 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4820 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4821 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4822 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4823 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4824 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4825 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4826 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4827 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4828 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4829 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4830 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4831 0.0000 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4832 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4833 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4834 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4835 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4836 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4837 2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4838 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4839 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4840 2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4841 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4842 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4843 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4844 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4845 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4846 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4847 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4848 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4849 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4850 1 2 1 0 0 0 0
4851 2 3 2 0 0 0 0
4852 3 4 1 0 0 0 0
4853 4 5 2 0 0 0 0
4854 5 6 1 0 0 0 0
4855 6 7 2 0 0 0 0
4856 2 7 1 0 0 0 0
4857 7 8 1 0 0 0 0
4858 5 9 1 0 0 0 0
4859 9 10 1 0 0 0 0
4860 10 11 1 0 0 0 0
4861 11 12 1 1 0 0 0
4862 11 13 1 0 0 0 0
4863 13 14 1 6 0 0 0
4864 13 15 1 0 0 0 0
4865 15 16 1 1 0 0 0
4866 15 17 1 0 0 0 0
4867 17 18 1 0 0 0 0
4868 18 19 1 0 0 0 0
4869 19 20 1 0 0 0 0
4870 19 21 1 0 0 0 0
4871 19 22 2 0 0 0 0
4872 9 23 1 0 0 0 0
4873 23 24 2 0 0 0 0
4874 24 25 1 0 0 0 0
4875 25 26 2 0 0 0 0
4876 25 27 1 0 0 0 0
4877 27 28 1 0 0 0 0
4878 28 29 2 0 0 0 0
4879 28 30 1 0 0 0 0
4880 23 30 1 0 0 0 0
4881 30 31 2 0 0 0 0
4882 4 31 1 0 0 0 0
4883 M END
4884 > <Name>
4885 Riboflavin phosphate
4886
4887 > <MolecularFormula>
4888 C17H21N4O9P
4889
4890 > <MolecularWeight>
4891 456.34
4892
4893 > <ExactMass>
4894 456.1046
4895
4896 > <HeavyAtoms>
4897 31
4898
4899 > <Rings>
4900 3
4901
4902 > <AromaticRings>
4903 3
4904
4905 > <MolecularVolume>
4906 357.34
4907
4908 > <RotatableBonds>
4909 7
4910
4911 > <HydrogenBondDonors>
4912 6
4913
4914 > <HydrogenBondAcceptors>
4915 13
4916
4917 > <SLogP>
4918 1.57
4919
4920 > <SMR>
4921 109.31
4922
4923 > <TPSA>
4924 208.09
4925
4926 > <Fsp3Carbons>
4927 0.41
4928
4929 > <Sp3Carbons>
4930 7
4931
4932 > <MolecularComplexity>
4933 80
4934
4935 $$$$
4936 Nizatidine
4937 NPC 12051113412D
4938
4939 21 21 0 0 0 0 999 V2000
4940 1.7344 -4.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4941 2.4489 -4.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4942 2.4489 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4943 3.1634 -2.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4944 3.8779 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4945 4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4946 5.3068 -3.3644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4947 6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4948 6.7357 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4949 7.4894 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4950 8.0414 -3.6419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4951 7.6289 -4.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4952 7.9645 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4953 8.7850 -5.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4954 9.1205 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4955 9.2699 -4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4956 6.8220 -4.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4957 1.7344 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4958 1.0200 -3.3644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4959 0.3055 -2.9519 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4960 1.0200 -4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4961 1 2 1 0 0 0 0
4962 2 3 1 0 0 0 0
4963 3 4 1 0 0 0 0
4964 4 5 1 0 0 0 0
4965 5 6 1 0 0 0 0
4966 6 7 1 0 0 0 0
4967 7 8 1 0 0 0 0
4968 8 9 1 0 0 0 0
4969 9 10 2 0 0 0 0
4970 10 11 1 0 0 0 0
4971 11 12 1 0 0 0 0
4972 12 13 1 0 0 0 0
4973 13 14 1 0 0 0 0
4974 14 15 1 0 0 0 0
4975 14 16 1 0 0 0 0
4976 12 17 2 0 0 0 0
4977 9 17 1 0 0 0 0
4978 3 18 2 0 0 0 0
4979 18 19 1 0 0 0 0
4980 19 20 1 0 0 0 0
4981 19 21 2 0 0 0 0
4982 M CHG 2 19 1 20 -1
4983 M END
4984 > <Name>
4985 Nizatidine
4986
4987 > <MolecularFormula>
4988 C12H21N5O2S2
4989
4990 > <MolecularWeight>
4991 331.46
4992
4993 > <ExactMass>
4994 331.1137
4995
4996 > <HeavyAtoms>
4997 21
4998
4999 > <Rings>
5000 1
5001
5002 > <AromaticRings>
5003 1
5004
5005 > <MolecularVolume>
5006 291.94
5007
5008 > <RotatableBonds>
5009 10
5010
5011 > <HydrogenBondDonors>
5012 2
5013
5014 > <HydrogenBondAcceptors>
5015 7
5016
5017 > <SLogP>
5018 1.89
5019
5020 > <SMR>
5021 88.79
5022
5023 > <TPSA>
5024 83.33
5025
5026 > <Fsp3Carbons>
5027 0.58
5028
5029 > <Sp3Carbons>
5030 7
5031
5032 > <MolecularComplexity>
5033 69
5034
5035 $$$$
5036 Furostilbestrol
5037 NPC 12051113412D
5038
5039 34 37 0 0 0 0 999 V2000
5040 7.5876 -4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5041 8.0698 -5.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5042 3.8221 -4.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5043 11.8353 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5044 3.0012 -4.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5045 12.6561 -5.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5046 4.3043 -4.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5047 11.3531 -4.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5048 8.8906 -5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5049 6.7668 -4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5050 2.5859 -5.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5051 13.0715 -4.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5052 13.2057 -6.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5053 2.4517 -3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5054 4.1606 -3.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5055 11.4967 -6.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5056 13.8778 -5.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5057 1.7796 -4.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5058 1.6967 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5059 13.9607 -5.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5060 6.4282 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5061 6.2845 -4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5062 9.2292 -4.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5063 9.3729 -5.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5064 10.5323 -5.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5065 5.1251 -4.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5066 5.6073 -5.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5067 10.1937 -5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5068 10.0500 -4.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5069 5.4637 -4.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5070 7.7312 -6.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5071 7.9262 -3.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5072 8.2134 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5073 8.7470 -3.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5074 2 1 2 0 0 0 0
5075 3 7 1 0 0 0 0
5076 4 8 1 0 0 0 0
5077 5 3 1 0 0 0 0
5078 6 4 1 0 0 0 0
5079 7 26 1 0 0 0 0
5080 8 25 1 0 0 0 0
5081 9 2 1 0 0 0 0
5082 11 5 1 0 0 0 0
5083 12 6 1 0 0 0 0
5084 13 6 2 0 0 0 0
5085 14 5 2 0 0 0 0
5086 15 3 2 0 0 0 0
5087 16 4 2 0 0 0 0
5088 17 12 1 0 0 0 0
5089 18 11 1 0 0 0 0
5090 19 14 1 0 0 0 0
5091 20 13 1 0 0 0 0
5092 21 10 1 0 0 0 0
5093 22 10 2 0 0 0 0
5094 23 9 2 0 0 0 0
5095 24 9 1 0 0 0 0
5096 25 28 1 0 0 0 0
5097 26 27 1 0 0 0 0
5098 27 21 2 0 0 0 0
5099 28 24 2 0 0 0 0
5100 29 23 1 0 0 0 0
5101 30 22 1 0 0 0 0
5102 31 2 1 0 0 0 0
5103 32 1 1 0 0 0 0
5104 33 31 1 0 0 0 0
5105 34 32 1 0 0 0 0
5106 30 26 2 0 0 0 0
5107 25 29 2 0 0 0 0
5108 18 19 2 0 0 0 0
5109 17 20 2 0 0 0 0
5110 10 1 1 0 0 0 0
5111 M END
5112 > <Name>
5113 Furostilbestrol
5114
5115 > <MolecularFormula>
5116 C28H24O6
5117
5118 > <MolecularWeight>
5119 456.49
5120
5121 > <ExactMass>
5122 456.1573
5123
5124 > <HeavyAtoms>
5125 34
5126
5127 > <Rings>
5128 4
5129
5130 > <AromaticRings>
5131 4
5132
5133 > <MolecularVolume>
5134 418.34
5135
5136 > <RotatableBonds>
5137 10
5138
5139 > <HydrogenBondDonors>
5140 0
5141
5142 > <HydrogenBondAcceptors>
5143 6
5144
5145 > <SLogP>
5146 7.04
5147
5148 > <SMR>
5149 127.61
5150
5151 > <TPSA>
5152 78.88
5153
5154 > <Fsp3Carbons>
5155 0.14
5156
5157 > <Sp3Carbons>
5158 4
5159
5160 > <MolecularComplexity>
5161 40
5162
5163 $$$$
5164 Cetotiamine
5165 NPC 12051113412D
5166
5167 29 29 0 0 0 0 999 V2000
5168 1.9463 -5.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5169 1.9463 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5170 1.2318 -3.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5171 1.2318 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5172 1.9463 -2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5173 0.5174 -2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5174 0.5174 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5175 -0.1971 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5176 -0.1971 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5177 0.5174 -0.0996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5178 1.2318 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5179 1.2318 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5180 1.9463 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5181 2.6608 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5182 3.3753 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5183 -0.9116 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5184 -1.6260 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5185 -0.9116 0.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5186 -1.6260 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5187 -1.6260 1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5188 -0.9116 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5189 -0.9116 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5190 -1.6260 3.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5191 -1.6260 4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5192 -2.3405 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5193 -2.3405 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5194 -3.0550 1.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5195 -0.1971 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5196 -0.1971 1.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5197 1 2 1 0 0 0 0
5198 2 3 1 0 0 0 0
5199 3 4 1 0 0 0 0
5200 4 5 2 0 0 0 0
5201 4 6 1 0 0 0 0
5202 6 7 1 0 0 0 0
5203 7 8 1 0 0 0 0
5204 8 9 1 0 0 0 0
5205 9 10 1 0 0 0 0
5206 10 11 1 0 0 0 0
5207 11 12 2 0 0 0 0
5208 11 13 1 0 0 0 0
5209 13 14 1 0 0 0 0
5210 14 15 1 0 0 0 0
5211 9 16 2 0 0 0 0
5212 16 17 1 0 0 0 0
5213 16 18 1 0 0 0 0
5214 18 19 1 0 0 0 0
5215 19 20 1 0 0 0 0
5216 20 21 1 0 0 0 0
5217 21 22 2 0 0 0 0
5218 22 23 1 0 0 0 0
5219 23 24 1 0 0 0 0
5220 23 25 2 0 0 0 0
5221 25 26 1 0 0 0 0
5222 20 26 2 0 0 0 0
5223 26 27 1 0 0 0 0
5224 18 28 1 0 0 0 0
5225 28 29 2 0 0 0 0
5226 M END
5227 > <Name>
5228 Cetotiamine
5229
5230 > <MolecularFormula>
5231 C18H26N4O6S
5232
5233 > <MolecularWeight>
5234 426.49
5235
5236 > <ExactMass>
5237 426.1573
5238
5239 > <HeavyAtoms>
5240 29
5241
5242 > <Rings>
5243 1
5244
5245 > <AromaticRings>
5246 1
5247
5248 > <MolecularVolume>
5249 393.47
5250
5251 > <RotatableBonds>
5252 13
5253
5254 > <HydrogenBondDonors>
5255 1
5256
5257 > <HydrogenBondAcceptors>
5258 10
5259
5260 > <SLogP>
5261 3.86
5262
5263 > <SMR>
5264 109.16
5265
5266 > <TPSA>
5267 133.94
5268
5269 > <Fsp3Carbons>
5270 0.50
5271
5272 > <Sp3Carbons>
5273 9
5274
5275 > <MolecularComplexity>
5276 66
5277
5278 $$$$
5279 Robenidine
5280 NPC 12051113412D
5281
5282 22 23 0 0 0 0 999 V2000
5283 -2.8361 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5284 -3.5772 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5285 -2.8030 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5286 -2.1774 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5287 -4.2691 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5288 -3.5110 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5289 -1.3634 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5290 -4.2360 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5291 -0.7047 -0.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5292 -4.9075 0.9761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5293 0.0199 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5294 0.7477 -0.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5295 0.0199 0.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5296 1.4363 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5297 2.1343 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5298 2.7997 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5299 2.8163 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5300 3.5110 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5301 3.5309 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5302 4.2458 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5303 4.2161 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5304 4.8976 0.9331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5305 1 2 2 0 0 0 0
5306 1 3 1 0 0 0 0
5307 1 4 1 0 0 0 0
5308 2 5 1 0 0 0 0
5309 3 6 2 0 0 0 0
5310 4 7 2 0 0 0 0
5311 5 8 2 0 0 0 0
5312 7 9 1 0 0 0 0
5313 8 10 1 0 0 0 0
5314 9 11 1 0 0 0 0
5315 11 12 1 0 0 0 0
5316 11 13 2 0 0 0 0
5317 12 14 1 0 0 0 0
5318 14 15 2 0 0 0 0
5319 15 16 1 0 0 0 0
5320 16 17 1 0 0 0 0
5321 16 18 2 0 0 0 0
5322 17 19 2 0 0 0 0
5323 18 20 1 0 0 0 0
5324 19 21 1 0 0 0 0
5325 21 22 1 0 0 0 0
5326 6 8 1 0 0 0 0
5327 20 21 2 0 0 0 0
5328 M END
5329 > <Name>
5330 Robenidine
5331
5332 > <MolecularFormula>
5333 C15H13Cl2N5
5334
5335 > <MolecularWeight>
5336 334.20
5337
5338 > <ExactMass>
5339 333.0548
5340
5341 > <HeavyAtoms>
5342 22
5343
5344 > <Rings>
5345 2
5346
5347 > <AromaticRings>
5348 2
5349
5350 > <MolecularVolume>
5351 283.20
5352
5353 > <RotatableBonds>
5354 6
5355
5356 > <HydrogenBondDonors>
5357 3
5358
5359 > <HydrogenBondAcceptors>
5360 5
5361
5362 > <SLogP>
5363 3.48
5364
5365 > <SMR>
5366 92.09
5367
5368 > <TPSA>
5369 72.63
5370
5371 > <Fsp3Carbons>
5372 0.00
5373
5374 > <Sp3Carbons>
5375 0
5376
5377 > <MolecularComplexity>
5378 35
5379
5380 $$$$
5381 Indometacin farnesil
5382 NPC 12051113412D
5383
5384 40 42 0 0 0 0 999 V2000
5385 -6.2785 4.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5386 -5.4716 3.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5387 -5.2166 3.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5388 -4.4097 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5389 -4.1547 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5390 -4.7067 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5391 -5.5137 1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5392 -5.7687 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5393 -4.2942 0.8266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5394 -4.6298 0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5395 -4.1449 -0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5396 -5.4503 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5397 -5.7858 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5398 -6.6063 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5399 -7.0912 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5400 -7.9117 -0.2720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5401 -6.7557 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5402 -5.9352 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5403 -3.4873 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5404 -2.8742 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5405 -3.4010 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5406 -2.6866 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5407 -1.9721 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5408 -1.9721 0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5409 -1.2576 2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5410 -0.5432 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5411 0.1713 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5412 0.8858 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5413 0.8858 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5414 1.6003 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5415 2.3147 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5416 3.0292 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5417 3.7437 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5418 3.7437 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5419 4.4581 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5420 5.1726 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5421 5.8871 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5422 6.6016 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5423 7.3160 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5424 6.6016 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5425 1 2 1 0 0 0 0
5426 2 3 1 0 0 0 0
5427 3 4 2 0 0 0 0
5428 4 5 1 0 0 0 0
5429 5 6 2 0 0 0 0
5430 6 7 1 0 0 0 0
5431 7 8 2 0 0 0 0
5432 3 8 1 0 0 0 0
5433 6 9 1 0 0 0 0
5434 9 10 1 0 0 0 0
5435 10 11 2 0 0 0 0
5436 10 12 1 0 0 0 0
5437 12 13 2 0 0 0 0
5438 13 14 1 0 0 0 0
5439 14 15 2 0 0 0 0
5440 15 16 1 0 0 0 0
5441 15 17 1 0 0 0 0
5442 17 18 2 0 0 0 0
5443 12 18 1 0 0 0 0
5444 9 19 1 0 0 0 0
5445 19 20 1 0 0 0 0
5446 19 21 2 0 0 0 0
5447 5 21 1 0 0 0 0
5448 21 22 1 0 0 0 0
5449 22 23 1 0 0 0 0
5450 23 24 2 0 0 0 0
5451 23 25 1 0 0 0 0
5452 25 26 1 0 0 0 0
5453 26 27 1 0 0 0 0
5454 27 28 2 0 0 0 0
5455 28 29 1 0 0 0 0
5456 28 30 1 0 0 0 0
5457 30 31 1 0 0 0 0
5458 31 32 1 0 0 0 0
5459 32 33 2 0 0 0 0
5460 33 34 1 0 0 0 0
5461 33 35 1 0 0 0 0
5462 35 36 1 0 0 0 0
5463 36 37 1 0 0 0 0
5464 37 38 2 0 0 0 0
5465 38 39 1 0 0 0 0
5466 38 40 1 0 0 0 0
5467 M END
5468 > <Name>
5469 Indometacin farnesil
5470
5471 > <MolecularFormula>
5472 C34H40ClNO4
5473
5474 > <MolecularWeight>
5475 562.14
5476
5477 > <ExactMass>
5478 561.2646
5479
5480 > <HeavyAtoms>
5481 40
5482
5483 > <Rings>
5484 3
5485
5486 > <AromaticRings>
5487 3
5488
5489 > <MolecularVolume>
5490 556.67
5491
5492 > <RotatableBonds>
5493 13
5494
5495 > <HydrogenBondDonors>
5496 0
5497
5498 > <HydrogenBondAcceptors>
5499 5
5500
5501 > <SLogP>
5502 9.09
5503
5504 > <SMR>
5505 164.97
5506
5507 > <TPSA>
5508 57.53
5509
5510 > <Fsp3Carbons>
5511 0.35
5512
5513 > <Sp3Carbons>
5514 12
5515
5516 > <MolecularComplexity>
5517 65
5518
5519 $$$$
5520 Hydrocortisone aceponate
5521 NPC 12051113412D
5522
5523 36 39 0 0 1 0 999 V2000
5524 3.5687 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5525 2.7471 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5526 2.2717 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5527 2.6179 0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5528 1.4501 0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5529 0.9747 0.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5530 1.4596 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5531 0.9747 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5532 0.1900 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5533 -0.5244 -1.2367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5534 -0.5244 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5535 -1.2389 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5536 -1.9534 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5537 -2.6678 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5538 -3.3823 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5539 -4.0968 -2.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5540 -3.3823 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5541 -2.6678 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5542 -1.9534 -1.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5543 -1.9534 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5544 -1.2389 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5545 -1.2389 0.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5546 -1.9534 0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5547 -0.5244 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5548 0.1900 0.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5549 0.1313 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5550 0.9863 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5551 0.2778 1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5552 1.7066 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5553 1.7183 2.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5554 2.4385 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5555 3.1471 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5556 2.4502 3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5557 -1.2389 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5558 -0.5244 -0.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5559 0.1900 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5560 1 2 1 0 0 0 0
5561 2 3 1 0 0 0 0
5562 3 4 2 0 0 0 0
5563 3 5 1 0 0 0 0
5564 6 5 1 6 0 0 0
5565 6 7 1 0 0 0 0
5566 7 8 1 0 0 0 0
5567 9 8 1 0 0 0 0
5568 10 9 1 0 0 0 0
5569 10 11 1 0 0 0 0
5570 11 12 1 0 0 0 0
5571 12 13 1 0 0 0 0
5572 13 14 2 0 0 0 0
5573 14 15 1 0 0 0 0
5574 15 16 2 0 0 0 0
5575 15 17 1 0 0 0 0
5576 17 18 1 0 0 0 0
5577 19 18 1 0 0 0 0
5578 19 13 1 0 0 0 0
5579 19 20 1 1 0 0 0
5580 21 19 1 0 0 0 0
5581 21 10 1 0 0 0 0
5582 21 22 1 0 0 0 0
5583 22 23 1 1 0 0 0
5584 22 24 1 0 0 0 0
5585 25 24 1 0 0 0 0
5586 25 6 1 0 0 0 0
5587 9 25 1 0 0 0 0
5588 25 26 1 1 0 0 0
5589 6 27 1 1 0 0 0
5590 27 28 2 0 0 0 0
5591 27 29 1 0 0 0 0
5592 29 30 1 0 0 0 0
5593 30 31 1 0 0 0 0
5594 31 32 1 0 0 0 0
5595 31 33 2 0 0 0 0
5596 21 34 1 6 0 0 0
5597 10 35 1 1 0 0 0
5598 9 36 1 6 0 0 0
5599 M END
5600 > <Name>
5601 Hydrocortisone aceponate
5602
5603 > <MolecularFormula>
5604 C26H36O7
5605
5606 > <MolecularWeight>
5607 460.56
5608
5609 > <ExactMass>
5610 460.2461
5611
5612 > <HeavyAtoms>
5613 33
5614
5615 > <Rings>
5616 4
5617
5618 > <AromaticRings>
5619 0
5620
5621 > <MolecularVolume>
5622 457.25
5623
5624 > <RotatableBonds>
5625 7
5626
5627 > <HydrogenBondDonors>
5628 1
5629
5630 > <HydrogenBondAcceptors>
5631 7
5632
5633 > <SLogP>
5634 4.17
5635
5636 > <SMR>
5637 120.37
5638
5639 > <TPSA>
5640 106.97
5641
5642 > <Fsp3Carbons>
5643 0.77
5644
5645 > <Sp3Carbons>
5646 20
5647
5648 > <MolecularComplexity>
5649 47
5650
5651 $$$$
5652 Dihydro-alpha-ergocryptine
5653 NPC 12051113412D
5654
5655 45 51 0 0 0 0 999 V2000
5656 2.5418 -7.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5657 -0.3205 -9.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5658 1.0975 -8.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5659 1.1107 -7.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5660 1.8351 -6.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5661 1.8218 -7.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5662 -0.3205 -9.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5663 1.0438 -9.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5664 1.0438 -9.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5665 0.3595 -8.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5666 1.8307 -6.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5667 1.1107 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5668 2.5480 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5669 2.9588 -2.7218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5670 2.2301 -2.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5671 2.9720 -4.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5672 1.8042 -3.8456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5673 2.6340 -2.0325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5674 3.4154 -2.0237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5675 3.0291 -1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5676 3.8280 -2.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5677 3.8439 -4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5678 2.5287 -3.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5679 2.6275 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5680 1.8375 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5681 1.8503 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5682 4.2250 -2.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5683 3.8266 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5684 2.5550 -4.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5685 1.8351 -5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5686 1.1150 -4.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5687 4.2363 -0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5688 4.4251 -4.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5689 5.0529 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5690 5.5275 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5691 6.3557 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5692 5.1099 -3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5693 1.3872 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5694 1.0844 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5695 1.8209 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5696 0.4016 -7.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5697 -0.3029 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5698 -1.0192 -7.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5699 -1.0265 -8.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5700 3.2574 -7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5701 1 13 1 0 0 0 0
5702 14 15 1 6 0 0 0
5703 20 28 1 0 0 0 0
5704 18 14 1 0 0 0 0
5705 21 27 1 0 0 0 0
5706 27 28 1 0 0 0 0
5707 4 3 1 6 0 0 0
5708 16 29 1 0 0 0 0
5709 29 30 1 0 0 0 0
5710 16 17 1 1 0 0 0
5711 30 31 2 0 0 0 0
5712 8 9 2 0 0 0 0
5713 28 32 2 0 0 0 0
5714 9 10 1 0 0 0 0
5715 22 33 2 0 0 0 0
5716 18 19 1 1 0 0 0
5717 27 34 1 6 0 0 0
5718 10 7 1 0 0 0 0
5719 34 35 1 0 0 0 0
5720 2 8 1 0 0 0 0
5721 35 36 1 0 0 0 0
5722 11 12 1 0 0 0 0
5723 35 37 1 0 0 0 0
5724 7 2 1 0 0 0 0
5725 17 38 1 0 0 0 0
5726 16 22 1 0 0 0 0
5727 17 39 1 0 0 0 0
5728 11 30 1 1 0 0 0
5729 6 4 1 0 0 0 0
5730 6 40 1 0 0 0 0
5731 4 41 1 0 0 0 0
5732 9 40 1 0 0 0 0
5733 6 5 1 1 0 0 0
5734 10 41 2 0 0 0 0
5735 21 14 1 0 0 0 0
5736 41 42 1 0 0 0 0
5737 14 23 1 0 0 0 0
5738 42 43 2 0 0 0 0
5739 23 16 1 0 0 0 0
5740 43 44 1 0 0 0 0
5741 44 7 2 0 0 0 0
5742 22 21 1 0 0 0 0
5743 1 45 1 0 0 0 0
5744 24 25 1 0 0 0 0
5745 11 13 1 0 0 0 0
5746 12 4 1 0 0 0 0
5747 6 1 1 0 0 0 0
5748 26 18 1 0 0 0 0
5749 20 24 1 0 0 0 0
5750 25 26 1 0 0 0 0
5751 20 18 1 0 0 0 0
5752 M END
5753 > <Name>
5754 Dihydro-alpha-ergocryptine
5755
5756 > <MolecularFormula>
5757 C32H43N5O5
5758
5759 > <MolecularWeight>
5760 577.71
5761
5762 > <ExactMass>
5763 577.3264
5764
5765 > <HeavyAtoms>
5766 42
5767
5768 > <Rings>
5769 7
5770
5771 > <AromaticRings>
5772 1
5773
5774 > <MolecularVolume>
5775 545.21
5776
5777 > <RotatableBonds>
5778 5
5779
5780 > <HydrogenBondDonors>
5781 3
5782
5783 > <HydrogenBondAcceptors>
5784 10
5785
5786 > <SLogP>
5787 4.65
5788
5789 > <SMR>
5790 160.04
5791
5792 > <TPSA>
5793 116.52
5794
5795 > <Fsp3Carbons>
5796 0.66
5797
5798 > <Sp3Carbons>
5799 21
5800
5801 > <MolecularComplexity>
5802 77
5803
5804 $$$$
5805 Octotiamine
5806 NPC 12051113412D
5807
5808 35 35 0 0 0 0 999 V2000
5809 3.7561 -6.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5810 3.0416 -5.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5811 3.0416 -5.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5812 3.7561 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5813 2.3271 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5814 2.3271 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5815 1.6127 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5816 1.6127 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5817 0.8982 -2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5818 0.8982 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5819 0.1837 -1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5820 0.1837 -0.2239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5821 -0.5307 0.1886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5822 -0.5307 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5823 0.1837 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5824 0.1837 2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5825 0.8982 2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5826 -1.2452 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5827 -1.9597 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5828 -1.2452 2.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5829 -1.9597 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5830 -1.9597 3.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5831 -1.2452 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5832 -1.2452 4.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5833 -1.9597 5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5834 -1.9597 5.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5835 -2.6742 4.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5836 -2.6742 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5837 -3.3886 3.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5838 -0.5307 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5839 -0.5307 3.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5840 0.1837 -2.6989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5841 0.1837 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5842 0.8982 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5843 -0.5307 -3.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5844 1 2 1 0 0 0 0
5845 2 3 1 0 0 0 0
5846 3 4 2 0 0 0 0
5847 3 5 1 0 0 0 0
5848 5 6 1 0 0 0 0
5849 6 7 1 0 0 0 0
5850 7 8 1 0 0 0 0
5851 8 9 1 0 0 0 0
5852 9 10 1 0 0 0 0
5853 10 11 1 0 0 0 0
5854 11 12 1 0 0 0 0
5855 12 13 1 0 0 0 0
5856 13 14 1 0 0 0 0
5857 14 15 1 0 0 0 0
5858 15 16 1 0 0 0 0
5859 16 17 1 0 0 0 0
5860 14 18 2 0 0 0 0
5861 18 19 1 4 0 0 0
5862 18 20 1 0 0 0 0
5863 20 21 1 0 0 0 0
5864 21 22 1 0 0 0 0
5865 22 23 1 0 0 0 0
5866 23 24 2 0 0 0 0
5867 24 25 1 0 0 0 0
5868 25 26 1 0 0 0 0
5869 25 27 2 0 0 0 0
5870 27 28 1 0 0 0 0
5871 22 28 2 0 0 0 0
5872 28 29 1 0 0 0 0
5873 20 30 1 0 0 0 0
5874 30 31 2 0 0 0 0
5875 9 32 1 0 0 0 0
5876 32 33 1 0 0 0 0
5877 33 34 1 0 0 0 0
5878 33 35 2 0 0 0 0
5879 M END
5880 > <Name>
5881 Octotiamine
5882
5883 > <MolecularFormula>
5884 C23H36N4O5S3
5885
5886 > <MolecularWeight>
5887 544.75
5888
5889 > <ExactMass>
5890 544.1848
5891
5892 > <HeavyAtoms>
5893 35
5894
5895 > <Rings>
5896 1
5897
5898 > <AromaticRings>
5899 1
5900
5901 > <MolecularVolume>
5902 508.20
5903
5904 > <RotatableBonds>
5905 18
5906
5907 > <HydrogenBondDonors>
5908 2
5909
5910 > <HydrogenBondAcceptors>
5911 9
5912
5913 > <SLogP>
5914 4.95
5915
5916 > <SMR>
5917 145.89
5918
5919 > <TPSA>
5920 135.71
5921
5922 > <Fsp3Carbons>
5923 0.61
5924
5925 > <Sp3Carbons>
5926 14
5927
5928 > <MolecularComplexity>
5929 71
5930
5931 $$$$
5932 Cilastatin
5933 NPC 12051113412D
5934
5935 26 26 0 0 0 0 999 V2000
5936 -0.4066 -2.1641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5937 0.0059 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5938 -0.8191 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5939 -0.4066 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5940 0.7812 -2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5941 0.1492 -3.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5942 -1.1211 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5943 0.3079 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5944 -1.1211 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5945 -0.4066 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5946 -1.8355 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5947 0.3079 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5948 -1.8355 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5949 -2.5500 -0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5950 1.0224 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5951 1.7368 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5952 2.4513 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5953 3.1658 -0.1016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5954 3.8802 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5955 4.5947 -0.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5956 5.3092 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5957 4.5947 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5958 5.3092 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5959 6.0237 -0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5960 0.3903 -1.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5961 5.3092 -0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5962 1 2 1 0 0 0 0
5963 1 3 1 0 0 0 0
5964 1 4 1 6 0 0 0
5965 2 5 1 0 0 0 0
5966 2 6 1 0 0 0 0
5967 4 7 1 0 0 0 0
5968 4 8 2 0 0 0 0
5969 7 9 1 0 0 0 0
5970 9 10 2 0 0 0 0
5971 9 11 1 0 0 0 0
5972 10 12 1 0 0 0 0
5973 11 13 2 0 0 0 0
5974 11 14 1 0 0 0 0
5975 12 15 1 0 0 0 0
5976 15 16 1 0 0 0 0
5977 16 17 1 0 0 0 0
5978 17 18 1 0 0 0 0
5979 18 19 1 0 0 0 0
5980 19 20 1 0 0 0 0
5981 20 21 1 0 0 0 0
5982 20 22 1 1 0 0 0
5983 21 23 2 0 0 0 0
5984 21 24 1 0 0 0 0
5985 2 3 1 0 0 0 0
5986 1 25 1 1 0 0 0
5987 20 26 1 6 0 0 0
5988 M END
5989 > <Name>
5990 Cilastatin
5991
5992 > <MolecularFormula>
5993 C16H26N2O5S
5994
5995 > <MolecularWeight>
5996 358.45
5997
5998 > <ExactMass>
5999 358.1562
6000
6001 > <HeavyAtoms>
6002 24
6003
6004 > <Rings>
6005 1
6006
6007 > <AromaticRings>
6008 0
6009
6010 > <MolecularVolume>
6011 346.90
6012
6013 > <RotatableBonds>
6014 11
6015
6016 > <HydrogenBondDonors>
6017 4
6018
6019 > <HydrogenBondAcceptors>
6020 7
6021
6022 > <SLogP>
6023 2.29
6024
6025 > <SMR>
6026 94.03
6027
6028 > <TPSA>
6029 129.72
6030
6031 > <Fsp3Carbons>
6032 0.69
6033
6034 > <Sp3Carbons>
6035 11
6036
6037 > <MolecularComplexity>
6038 52
6039
6040 $$$$
6041 Calcifediol
6042 NPC 12051113412D
6043
6044 29 31 0 0 0 0 999 V2000
6045 0.3013 0.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6046 0.3013 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6047 1.0860 0.7691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6048 -0.4131 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6049 0.2426 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6050 -0.4131 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6051 1.0860 -0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6052 1.5709 0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6053 1.3409 1.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6054 -1.1276 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6055 -0.4131 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6056 -1.1276 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6057 0.7889 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6058 2.1479 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6059 -1.1276 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6060 1.0438 2.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6061 -1.1276 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6062 0.4918 3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6063 -0.4131 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6064 -1.8421 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6065 0.7467 4.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6066 -0.4131 -4.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6067 0.3013 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6068 -1.8421 -4.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6069 -0.0379 4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6070 1.5313 4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6071 1.0016 5.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6072 -1.1276 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6073 -2.5565 -4.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6074 1 2 1 0 0 0 0
6075 3 1 1 0 0 0 0
6076 1 4 1 0 0 0 0
6077 1 5 1 1 0 0 0
6078 2 6 1 0 0 0 0
6079 2 7 1 0 0 0 0
6080 3 8 1 1 0 0 0
6081 3 9 1 0 0 0 0
6082 4 10 1 0 0 0 0
6083 6 11 2 0 0 0 0
6084 6 12 1 0 0 0 0
6085 9 13 1 0 0 0 0
6086 9 14 1 1 0 0 0
6087 11 15 1 0 0 0 0
6088 13 16 1 0 0 0 0
6089 15 17 2 0 0 0 0
6090 16 18 1 0 0 0 0
6091 17 19 1 0 0 0 0
6092 17 20 1 0 0 0 0
6093 18 21 1 0 0 0 0
6094 19 22 1 0 0 0 0
6095 19 23 2 0 0 0 0
6096 20 24 1 0 0 0 0
6097 21 25 1 0 0 0 0
6098 21 26 1 0 0 0 0
6099 21 27 1 0 0 0 0
6100 22 28 1 0 0 0 0
6101 24 29 1 1 0 0 0
6102 7 8 1 0 0 0 0
6103 10 12 1 0 0 0 0
6104 24 28 1 0 0 0 0
6105 M END
6106 > <Name>
6107 Calcifediol
6108
6109 > <MolecularFormula>
6110 C27H44O2
6111
6112 > <MolecularWeight>
6113 400.64
6114
6115 > <ExactMass>
6116 400.3341
6117
6118 > <HeavyAtoms>
6119 29
6120
6121 > <Rings>
6122 3
6123
6124 > <AromaticRings>
6125 0
6126
6127 > <MolecularVolume>
6128 448.24
6129
6130 > <RotatableBonds>
6131 6
6132
6133 > <HydrogenBondDonors>
6134 2
6135
6136 > <HydrogenBondAcceptors>
6137 2
6138
6139 > <SLogP>
6140 7.31
6141
6142 > <SMR>
6143 123.67
6144
6145 > <TPSA>
6146 40.46
6147
6148 > <Fsp3Carbons>
6149 0.78
6150
6151 > <Sp3Carbons>
6152 21
6153
6154 > <MolecularComplexity>
6155 40
6156
6157 $$$$
6158 Clostebol
6159 NPC 12051113412D
6160
6161 25 28 0 0 0 0 999 V2000
6162 -1.1042 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6163 -1.1042 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6164 -0.3921 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6165 -0.3921 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6166 0.3199 -2.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6167 0.3164 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6168 1.0251 -3.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6169 1.7419 -3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6170 1.0321 -2.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6171 1.7455 -2.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6172 1.7625 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6173 1.0375 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6174 2.4758 -1.1991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6175 2.4623 -2.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6176 3.8957 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6177 3.9092 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6178 3.1971 -0.7910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6179 -1.8208 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6180 -0.4000 -4.4792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6181 1.0250 -2.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6182 2.4542 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6183 0.3125 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6184 1.7375 -1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6185 2.4708 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6186 3.1917 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6187 10 14 1 0 0 0 0
6188 13 11 1 0 0 0 0
6189 11 12 1 0 0 0 0
6190 13 14 1 0 0 0 0
6191 1 2 1 0 0 0 0
6192 1 4 1 0 0 0 0
6193 2 3 1 0 0 0 0
6194 5 9 1 0 0 0 0
6195 6 7 1 0 0 0 0
6196 15 16 1 0 0 0 0
6197 16 17 1 0 0 0 0
6198 17 13 1 0 0 0 0
6199 14 15 1 0 0 0 0
6200 7 8 1 0 0 0 0
6201 2 18 2 0 0 0 0
6202 8 10 1 0 0 0 0
6203 3 19 1 0 0 0 0
6204 9 10 1 0 0 0 0
6205 9 20 1 6 0 0 0
6206 3 6 2 0 0 0 0
6207 14 21 1 6 0 0 0
6208 5 4 1 0 0 0 0
6209 5 22 1 1 0 0 0
6210 5 6 1 0 0 0 0
6211 10 23 1 1 0 0 0
6212 13 24 1 1 0 0 0
6213 9 12 1 0 0 0 0
6214 17 25 1 1 0 0 0
6215 M END
6216 > <Name>
6217 Clostebol
6218
6219 > <MolecularFormula>
6220 C19H27ClO2
6221
6222 > <MolecularWeight>
6223 322.87
6224
6225 > <ExactMass>
6226 322.1700
6227
6228 > <HeavyAtoms>
6229 22
6230
6231 > <Rings>
6232 4
6233
6234 > <AromaticRings>
6235 0
6236
6237 > <MolecularVolume>
6238 315.33
6239
6240 > <RotatableBonds>
6241 0
6242
6243 > <HydrogenBondDonors>
6244 1
6245
6246 > <HydrogenBondAcceptors>
6247 2
6248
6249 > <SLogP>
6250 4.73
6251
6252 > <SMR>
6253 88.02
6254
6255 > <TPSA>
6256 37.30
6257
6258 > <Fsp3Carbons>
6259 0.84
6260
6261 > <Sp3Carbons>
6262 16
6263
6264 > <MolecularComplexity>
6265 45
6266
6267 $$$$
6268 Cynarine
6269 NPC 12051113412D
6270
6271 37 39 0 0 1 0 999 V2000
6272 0.3272 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6273 1.0416 -4.8534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6274 1.0416 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6275 1.7561 -3.6159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6276 2.4706 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6277 2.4706 -4.8534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6278 3.1850 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6279 3.1850 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6280 2.4706 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6281 3.8995 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6282 4.6140 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6283 5.3285 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6284 6.0429 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6285 6.7574 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6286 7.4719 -6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6287 6.7574 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6288 7.4719 -7.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6289 6.0429 -7.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6290 5.3285 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6291 1.7561 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6292 1.7561 -6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6293 1.3688 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6294 0.5443 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6295 0.1071 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6296 0.1570 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6297 -0.6675 -2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6298 -1.0548 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6299 -1.8793 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6300 -2.2666 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6301 -1.8295 0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6302 -2.2168 0.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6303 -1.0050 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6304 -0.5678 0.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6305 -0.6177 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6306 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6307 2.9679 -2.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6308 1.7062 -2.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6309 2 1 1 6 0 0 0
6310 2 3 1 0 0 0 0
6311 3 4 1 0 0 0 0
6312 4 5 1 0 0 0 0
6313 5 6 1 0 0 0 0
6314 6 7 1 1 0 0 0
6315 7 8 1 0 0 0 0
6316 8 9 2 0 0 0 0
6317 10 8 1 4 0 0 0
6318 10 11 2 0 0 0 0
6319 11 12 1 0 0 0 0
6320 12 13 2 0 0 0 0
6321 13 14 1 0 0 0 0
6322 14 15 1 0 0 0 0
6323 14 16 2 0 0 0 0
6324 16 17 1 0 0 0 0
6325 16 18 1 0 0 0 0
6326 18 19 2 0 0 0 0
6327 12 19 1 0 0 0 0
6328 6 20 1 0 0 0 0
6329 2 20 1 0 0 0 0
6330 20 21 1 1 0 0 0
6331 4 22 1 1 0 0 0
6332 22 23 1 0 0 0 0
6333 23 24 2 0 0 0 0
6334 25 23 1 4 0 0 0
6335 25 26 2 0 0 0 0
6336 26 27 1 0 0 0 0
6337 27 28 2 0 0 0 0
6338 28 29 1 0 0 0 0
6339 29 30 2 0 0 0 0
6340 30 31 1 0 0 0 0
6341 30 32 1 0 0 0 0
6342 32 33 1 0 0 0 0
6343 32 34 2 0 0 0 0
6344 27 34 1 0 0 0 0
6345 4 35 1 6 0 0 0
6346 35 36 1 0 0 0 0
6347 35 37 2 0 0 0 0
6348 M END
6349 > <Name>
6350 Cynarine
6351
6352 > <MolecularFormula>
6353 C25H24O12
6354
6355 > <MolecularWeight>
6356 516.45
6357
6358 > <ExactMass>
6359 516.1268
6360
6361 > <HeavyAtoms>
6362 37
6363
6364 > <Rings>
6365 3
6366
6367 > <AromaticRings>
6368 2
6369
6370 > <MolecularVolume>
6371 458.62
6372
6373 > <RotatableBonds>
6374 9
6375
6376 > <HydrogenBondDonors>
6377 7
6378
6379 > <HydrogenBondAcceptors>
6380 12
6381
6382 > <SLogP>
6383 2.18
6384
6385 > <SMR>
6386 127.25
6387
6388 > <TPSA>
6389 211.28
6390
6391 > <Fsp3Carbons>
6392 0.24
6393
6394 > <Sp3Carbons>
6395 6
6396
6397 > <MolecularComplexity>
6398 36
6399
6400 $$$$
6401 Dantrolene
6402 NPC 12051113412D
6403
6404 23 25 0 0 0 0 999 V2000
6405 0.7886 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6406 1.5746 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6407 0.1213 0.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6408 0.5380 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6409 1.7539 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6410 2.1945 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6411 -0.5407 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6412 -0.2954 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6413 2.5479 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6414 2.9857 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6415 -1.3161 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6416 3.1597 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6417 -1.9360 -0.5961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6418 3.9458 0.6567 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6419 -2.7141 -0.3218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6420 4.5577 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6421 4.1252 1.4665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6422 -3.3972 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6423 -2.9673 0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6424 -4.0434 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6425 -3.7744 0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6426 -2.4793 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6427 -4.8294 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6428 1 2 1 0 0 0 0
6429 1 3 1 0 0 0 0
6430 1 4 2 0 0 0 0
6431 2 5 1 0 0 0 0
6432 2 6 2 0 0 0 0
6433 3 7 1 0 0 0 0
6434 4 8 1 0 0 0 0
6435 5 9 2 0 0 0 0
6436 6 10 1 0 0 0 0
6437 7 11 1 0 0 0 0
6438 9 12 1 0 0 0 0
6439 11 13 2 0 0 0 0
6440 12 14 1 0 0 0 0
6441 13 15 1 0 0 0 0
6442 14 16 2 0 0 0 0
6443 14 17 1 0 0 0 0
6444 15 18 1 0 0 0 0
6445 15 19 1 0 0 0 0
6446 18 20 1 0 0 0 0
6447 19 21 1 0 0 0 0
6448 19 22 2 0 0 0 0
6449 20 23 2 0 0 0 0
6450 7 8 2 0 0 0 0
6451 10 12 2 0 0 0 0
6452 20 21 1 0 0 0 0
6453 M CHG 2 14 1 17 -1
6454 M END
6455 > <Name>
6456 Dantrolene
6457
6458 > <MolecularFormula>
6459 C14H10N4O5
6460
6461 > <MolecularWeight>
6462 314.25
6463
6464 > <ExactMass>
6465 314.0651
6466
6467 > <HeavyAtoms>
6468 23
6469
6470 > <Rings>
6471 3
6472
6473 > <AromaticRings>
6474 2
6475
6476 > <MolecularVolume>
6477 256.07
6478
6479 > <RotatableBonds>
6480 4
6481
6482 > <HydrogenBondDonors>
6483 1
6484
6485 > <HydrogenBondAcceptors>
6486 9
6487
6488 > <SLogP>
6489 2.03
6490
6491 > <SMR>
6492 79.13
6493
6494 > <TPSA>
6495 118.05
6496
6497 > <Fsp3Carbons>
6498 0.07
6499
6500 > <Sp3Carbons>
6501 1
6502
6503 > <MolecularComplexity>
6504 68
6505
6506 $$$$
6507 Prajmalium
6508 NPC 12051113412D
6509
6510 30 35 0 0 0 0 999 V2000
6511 -0.6102 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6512 -0.6144 -0.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6513 -2.0409 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6514 0.1032 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6515 -0.6058 1.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6516 0.0946 -0.6272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6517 -1.3320 -0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6518 -2.0409 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6519 -2.7584 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6520 0.8120 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6521 1.9850 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6522 -1.1858 2.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6523 0.8078 -0.2278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6524 0.0860 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6525 -1.3320 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6526 -2.7541 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6527 -3.4674 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6528 0.7906 -1.8690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6529 1.5167 -0.6358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6530 2.1140 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6531 -3.4674 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6532 1.5081 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6533 2.2342 -0.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6534 2.1140 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6535 2.2214 -1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6536 2.8916 1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6537 2.9346 -1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6538 -0.6230 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6539 0.0860 0.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6540 0.7906 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6541 1 2 1 0 0 0 0
6542 1 3 1 0 0 0 0
6543 1 4 1 0 0 0 0
6544 1 5 1 0 0 0 0
6545 2 6 1 0 0 0 0
6546 2 7 1 0 0 0 0
6547 3 8 1 0 0 0 0
6548 3 9 2 0 0 0 0
6549 4 10 1 0 0 0 0
6550 5 11 1 0 0 0 0
6551 5 12 1 6 0 0 0
6552 6 13 1 0 0 0 0
6553 6 14 1 0 0 0 0
6554 7 15 1 0 0 0 0
6555 8 16 2 0 0 0 0
6556 9 17 1 0 0 0 0
6557 11 18 1 0 0 0 0
6558 13 19 1 0 0 0 0
6559 13 20 1 0 0 0 0
6560 16 21 1 0 0 0 0
6561 18 22 1 0 0 0 0
6562 19 23 1 6 0 0 0
6563 20 24 1 0 0 0 0
6564 22 25 1 0 0 0 0
6565 24 26 1 0 0 0 0
6566 25 27 1 0 0 0 0
6567 7 8 1 0 0 0 0
6568 10 11 1 0 0 0 0
6569 10 13 1 0 0 0 0
6570 14 18 1 0 0 0 0
6571 17 21 2 0 0 0 0
6572 19 22 1 0 0 0 0
6573 2 28 1 1 0 0 0
6574 6 29 1 6 0 0 0
6575 18 30 1 6 0 0 0
6576 M CHG 1 13 1
6577 M END
6578 > <Name>
6579 Prajmalium
6580
6581 > <MolecularFormula>
6582 C23H33N2O2+
6583
6584 > <MolecularWeight>
6585 369.52
6586
6587 > <ExactMass>
6588 369.2542
6589
6590 > <HeavyAtoms>
6591 27
6592
6593 > <Rings>
6594 7
6595
6596 > <AromaticRings>
6597 1
6598
6599 > <MolecularVolume>
6600 350.58
6601
6602 > <RotatableBonds>
6603 3
6604
6605 > <HydrogenBondDonors>
6606 2
6607
6608 > <HydrogenBondAcceptors>
6609 4
6610
6611 > <SLogP>
6612 4.20
6613
6614 > <SMR>
6615 108.36
6616
6617 > <TPSA>
6618 43.70
6619
6620 > <Fsp3Carbons>
6621 0.74
6622
6623 > <Sp3Carbons>
6624 17
6625
6626 > <MolecularComplexity>
6627 64
6628
6629 $$$$
6630 Isopropyl unoprostone
6631 NPC 12051113412D
6632
6633 30 30 0 0 1 0 999 V2000
6634 -0.6162 -5.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6635 -1.2107 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6636 -1.0126 -6.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6637 -0.2199 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6638 0.3745 -6.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6639 1.1672 -6.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6640 1.7617 -5.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6641 2.5543 -6.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6642 2.7524 -6.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6643 3.1488 -5.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6644 3.9414 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6645 4.5359 -5.1022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6646 4.4225 -4.2851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6647 3.6948 -3.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6648 5.1647 -3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6649 5.7367 -4.5192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6650 6.5539 -4.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6651 5.3481 -5.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6652 5.7084 -5.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6653 5.2459 -6.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6654 5.6062 -7.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6655 6.4291 -7.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6656 6.7894 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6657 7.6123 -8.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6658 7.9726 -9.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6659 7.5101 -9.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6660 8.7955 -9.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6661 9.1559 -9.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6662 9.9787 -9.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6663 8.6933 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6664 1 2 1 0 0 0 0
6665 2 3 1 0 0 0 0
6666 3 4 1 0 0 0 0
6667 4 5 1 0 0 0 0
6668 5 6 1 0 0 0 0
6669 6 7 1 0 0 0 0
6670 7 8 1 0 0 0 0
6671 8 9 2 0 0 0 0
6672 8 10 1 0 0 0 0
6673 10 11 1 0 0 0 0
6674 12 11 1 1 0 0 0
6675 12 13 1 0 0 0 0
6676 13 14 1 6 0 0 0
6677 13 15 1 0 0 0 0
6678 15 16 1 0 0 0 0
6679 16 17 1 6 0 0 0
6680 16 18 1 0 0 0 0
6681 12 18 1 0 0 0 0
6682 18 19 1 6 0 0 0
6683 19 20 1 0 0 0 0
6684 20 21 2 0 0 0 0
6685 21 22 1 0 0 0 0
6686 22 23 1 0 0 0 0
6687 23 24 1 0 0 0 0
6688 24 25 1 0 0 0 0
6689 25 26 2 0 0 0 0
6690 25 27 1 0 0 0 0
6691 27 28 1 0 0 0 0
6692 28 29 1 0 0 0 0
6693 28 30 1 0 0 0 0
6694 M END
6695 > <Name>
6696 Isopropyl unoprostone
6697
6698 > <MolecularFormula>
6699 C25H44O5
6700
6701 > <MolecularWeight>
6702 424.61
6703
6704 > <ExactMass>
6705 424.3189
6706
6707 > <HeavyAtoms>
6708 30
6709
6710 > <Rings>
6711 1
6712
6713 > <AromaticRings>
6714 0
6715
6716 > <MolecularVolume>
6717 464.73
6718
6719 > <RotatableBonds>
6720 17
6721
6722 > <HydrogenBondDonors>
6723 2
6724
6725 > <HydrogenBondAcceptors>
6726 5
6727
6728 > <SLogP>
6729 5.98
6730
6731 > <SMR>
6732 121.60
6733
6734 > <TPSA>
6735 83.83
6736
6737 > <Fsp3Carbons>
6738 0.84
6739
6740 > <Sp3Carbons>
6741 21
6742
6743 > <MolecularComplexity>
6744 41
6745
6746 $$$$
6747 Dihydroergocornine
6748 NPC 12051113412D
6749
6750 44 50 0 0 0 0 999 V2000
6751 -3.3659 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6752 1.0028 0.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6753 1.4979 -0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6754 1.4883 0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6755 -4.4497 -1.9497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6756 -4.5801 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6757 -3.8413 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6758 -3.5814 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6759 -2.2110 -0.3962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6760 -2.7655 0.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6761 -2.5442 1.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6762 -1.7409 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6763 -1.1625 0.6228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6764 -1.3869 -0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6765 -0.3746 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6766 0.1629 0.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6767 -1.5724 -0.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6768 -0.5984 1.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6769 -3.0479 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6770 -3.2841 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6771 -2.4913 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6772 -1.9913 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6773 -2.3186 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6774 -3.1344 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6775 -3.6333 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6776 2.2892 0.7333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6777 2.2892 -0.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6778 2.9929 -0.5060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6779 3.7133 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6780 4.3828 1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6781 4.0973 1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6782 3.2745 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6783 3.0417 1.1448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6784 3.7354 0.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6785 4.3988 -0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6786 1.1250 -1.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6787 2.9243 -1.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6788 1.8783 1.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6789 0.4267 0.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6790 0.1622 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6791 0.9048 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6792 2.4734 1.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6793 3.6168 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6794 2.1968 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6795 23 24 2 0 0 0 0
6796 25 5 1 0 0 0 0
6797 24 25 1 0 0 0 0
6798 25 20 2 0 0 0 0
6799 16 2 1 0 0 0 0
6800 26 27 1 0 0 0 0
6801 6 7 2 0 0 0 0
6802 9 14 1 0 0 0 0
6803 26 33 1 0 0 0 0
6804 27 28 1 0 0 0 0
6805 28 29 1 0 0 0 0
6806 29 34 1 0 0 0 0
6807 30 31 1 0 0 0 0
6808 10 11 1 0 0 0 0
6809 11 12 1 0 0 0 0
6810 12 13 1 0 0 0 0
6811 13 14 1 0 0 0 0
6812 5 6 1 0 0 0 0
6813 32 33 1 0 0 0 0
6814 33 34 1 0 0 0 0
6815 34 30 1 0 0 0 0
6816 31 32 1 0 0 0 0
6817 13 15 1 1 0 0 0
6818 29 35 2 0 0 0 0
6819 20 7 1 0 0 0 0
6820 3 36 2 0 0 0 0
6821 15 16 1 0 0 0 0
6822 28 37 1 6 0 0 0
6823 10 1 1 6 0 0 0
6824 26 38 1 6 0 0 0
6825 2 3 1 0 0 0 0
6826 2 39 1 1 0 0 0
6827 9 17 1 1 0 0 0
6828 39 40 1 0 0 0 0
6829 26 4 1 0 0 0 0
6830 39 41 1 0 0 0 0
6831 15 18 2 0 0 0 0
6832 33 42 1 1 0 0 0
6833 7 8 1 0 0 0 0
6834 37 43 1 0 0 0 0
6835 11 19 1 0 0 0 0
6836 37 44 1 0 0 0 0
6837 8 10 1 0 0 0 0
6838 9 21 1 0 0 0 0
6839 20 21 1 0 0 0 0
6840 9 10 1 0 0 0 0
6841 21 22 2 0 0 0 0
6842 4 2 1 0 0 0 0
6843 22 23 1 0 0 0 0
6844 3 27 1 0 0 0 0
6845 M END
6846 > <Name>
6847 Dihydroergocornine
6848
6849 > <MolecularFormula>
6850 C31H41N5O5
6851
6852 > <MolecularWeight>
6853 563.69
6854
6855 > <ExactMass>
6856 563.3108
6857
6858 > <HeavyAtoms>
6859 41
6860
6861 > <Rings>
6862 7
6863
6864 > <AromaticRings>
6865 2
6866
6867 > <MolecularVolume>
6868 517.01
6869
6870 > <RotatableBonds>
6871 4
6872
6873 > <HydrogenBondDonors>
6874 3
6875
6876 > <HydrogenBondAcceptors>
6877 10
6878
6879 > <SLogP>
6880 3.98
6881
6882 > <SMR>
6883 154.69
6884
6885 > <TPSA>
6886 120.28
6887
6888 > <Fsp3Carbons>
6889 0.65
6890
6891 > <Sp3Carbons>
6892 20
6893
6894 > <MolecularComplexity>
6895 79
6896
6897 $$$$
6898 Dehydrocholic acid
6899 NPC 12051113412D
6900
6901 34 37 0 0 0 0 999 V2000
6902 4.0308 -5.5354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6903 4.7439 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6904 3.3104 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6905 4.0308 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6906 4.7439 -4.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6907 6.1848 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6908 2.5899 -5.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6909 3.3104 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6910 3.3104 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6911 4.5202 -6.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6912 5.4717 -3.8957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6913 4.0308 -3.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6914 4.7439 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6915 6.1848 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6916 2.5899 -6.3528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6917 1.8620 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6918 2.5899 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6919 5.4717 -3.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6920 4.0308 -3.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6921 1.8620 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6922 1.1416 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6923 6.1848 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6924 4.9724 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6925 1.1416 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6926 6.9351 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6927 0.6496 -6.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6928 7.4446 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6929 7.9644 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6930 7.4345 -2.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6931 3.3051 -5.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6932 4.7400 -5.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6933 4.0255 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6934 2.5846 -7.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6935 5.9828 -3.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6936 3 8 1 0 0 0 0
6937 4 9 1 0 0 0 0
6938 4 10 2 0 0 0 0
6939 5 11 1 0 0 0 0
6940 5 12 1 0 0 0 0
6941 5 13 1 1 0 0 0
6942 6 14 1 0 0 0 0
6943 7 15 1 0 0 0 0
6944 7 16 1 0 0 0 0
6945 7 17 1 1 0 0 0
6946 11 18 1 0 0 0 0
6947 12 19 2 0 0 0 0
6948 15 20 1 0 0 0 0
6949 16 21 1 0 0 0 0
6950 18 22 1 0 0 0 0
6951 18 23 1 6 0 0 0
6952 20 24 1 0 0 0 0
6953 22 25 1 0 0 0 0
6954 24 26 2 0 0 0 0
6955 8 12 1 0 0 0 0
6956 9 15 1 0 0 0 0
6957 11 14 1 0 0 0 0
6958 21 24 1 0 0 0 0
6959 25 27 1 0 0 0 0
6960 1 2 1 0 0 0 0
6961 27 28 1 0 0 0 0
6962 1 3 1 0 0 0 0
6963 27 29 2 0 0 0 0
6964 1 4 1 0 0 0 0
6965 3 30 1 6 0 0 0
6966 2 5 1 0 0 0 0
6967 2 31 1 6 0 0 0
6968 2 6 1 0 0 0 0
6969 1 32 1 1 0 0 0
6970 3 7 1 0 0 0 0
6971 15 33 1 1 0 0 0
6972 11 34 1 6 0 0 0
6973 M END
6974 > <Name>
6975 Dehydrocholic acid
6976
6977 > <MolecularFormula>
6978 C24H34O5
6979
6980 > <MolecularWeight>
6981 402.52
6982
6983 > <ExactMass>
6984 402.2406
6985
6986 > <HeavyAtoms>
6987 29
6988
6989 > <Rings>
6990 4
6991
6992 > <AromaticRings>
6993 0
6994
6995 > <MolecularVolume>
6996 407.71
6997
6998 > <RotatableBonds>
6999 4
7000
7001 > <HydrogenBondDonors>
7002 1
7003
7004 > <HydrogenBondAcceptors>
7005 5
7006
7007 > <SLogP>
7008 4.07
7009
7010 > <SMR>
7011 107.04
7012
7013 > <TPSA>
7014 88.51
7015
7016 > <Fsp3Carbons>
7017 0.83
7018
7019 > <Sp3Carbons>
7020 20
7021
7022 > <MolecularComplexity>
7023 37
7024
7025 $$$$
7026 Valsartan
7027 NPC 12051113412D
7028
7029 32 34 0 0 1 0 999 V2000
7030 4.6924 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7031 4.6621 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7032 3.9330 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7033 3.9027 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7034 3.1735 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7035 2.4747 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7036 3.1432 0.5640 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
7037 2.4141 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7038 1.7152 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7039 1.7455 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7040 1.0467 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7041 0.3175 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7042 0.2873 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7043 0.9861 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7044 -0.3813 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7045 -0.3510 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7046 -1.0499 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7047 -1.7790 -1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7048 -1.8093 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7049 -1.1105 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7050 -1.1407 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7051 -1.8255 0.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7052 -1.5995 1.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7053 -0.7751 1.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7054 -0.4915 0.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7055 3.8421 1.0024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7056 4.5712 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7057 5.2701 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7058 4.6015 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7059 3.8118 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7060 3.0827 2.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7061 4.5107 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7062 1 2 1 0 0 0 0
7063 2 3 1 0 0 0 0
7064 3 4 1 0 0 0 0
7065 4 5 1 0 0 0 0
7066 5 6 2 0 0 0 0
7067 5 7 1 0 0 0 0
7068 7 8 1 0 0 0 0
7069 8 9 1 0 0 0 0
7070 9 10 2 0 0 0 0
7071 10 11 1 0 0 0 0
7072 11 12 2 0 0 0 0
7073 12 13 1 0 0 0 0
7074 13 14 2 0 0 0 0
7075 9 14 1 0 0 0 0
7076 12 15 1 0 0 0 0
7077 15 16 2 0 0 0 0
7078 16 17 1 0 0 0 0
7079 17 18 2 0 0 0 0
7080 18 19 1 0 0 0 0
7081 19 20 2 0 0 0 0
7082 15 20 1 0 0 0 0
7083 20 21 1 0 0 0 0
7084 21 22 2 0 0 0 0
7085 22 23 1 0 0 0 0
7086 23 24 2 0 0 0 0
7087 24 25 1 0 0 0 0
7088 21 25 1 0 0 0 0
7089 26 7 1 1 0 0 0
7090 26 27 1 0 0 0 0
7091 27 28 1 0 0 0 0
7092 27 29 1 0 0 0 0
7093 26 30 1 0 0 0 0
7094 30 31 1 0 0 0 0
7095 30 32 2 0 0 0 0
7096 M END
7097 > <Name>
7098 Valsartan
7099
7100 > <MolecularFormula>
7101 C24H29N5O3
7102
7103 > <MolecularWeight>
7104 435.52
7105
7106 > <ExactMass>
7107 435.2270
7108
7109 > <HeavyAtoms>
7110 32
7111
7112 > <Rings>
7113 3
7114
7115 > <AromaticRings>
7116 3
7117
7118 > <MolecularVolume>
7119 408.95
7120
7121 > <RotatableBonds>
7122 10
7123
7124 > <HydrogenBondDonors>
7125 2
7126
7127 > <HydrogenBondAcceptors>
7128 8
7129
7130 > <SLogP>
7131 4.29
7132
7133 > <SMR>
7134 121.83
7135
7136 > <TPSA>
7137 112.07
7138
7139 > <Fsp3Carbons>
7140 0.38
7141
7142 > <Sp3Carbons>
7143 9
7144
7145 > <MolecularComplexity>
7146 73
7147
7148 $$$$
7149 Olopatadine
7150 NPC 12051113412D
7151
7152 25 27 0 0 0 0 999 V2000
7153 0.7068 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7154 0.0608 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7155 1.5108 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7156 0.7033 1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7157 0.0592 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7158 -0.6529 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7159 0.5248 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7160 -2.0802 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7161 1.8673 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7162 1.5079 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7163 -1.3681 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7164 -1.3650 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7165 -0.6560 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7166 -2.0818 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7167 -1.3697 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7168 -1.2330 -1.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7169 -2.7939 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7170 -0.2631 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7171 1.9768 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7172 -0.4452 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7173 2.6899 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7174 -1.8389 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7175 -1.4151 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7176 2.7994 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7177 3.1559 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7178 2 1 1 0 0 0 0
7179 3 1 1 0 0 0 0
7180 4 5 1 0 0 0 0
7181 5 2 1 0 0 0 0
7182 6 2 2 0 0 0 0
7183 7 1 2 0 0 0 0
7184 8 14 1 0 0 0 0
7185 9 3 2 0 0 0 0
7186 10 9 1 0 0 0 0
7187 11 6 1 0 0 0 0
7188 12 8 2 0 0 0 0
7189 13 5 2 0 0 0 0
7190 14 11 1 0 0 0 0
7191 15 13 1 0 0 0 0
7192 16 20 1 0 0 0 0
7193 17 8 1 0 0 0 0
7194 18 7 1 0 0 0 0
7195 19 3 1 0 0 0 0
7196 20 18 1 0 0 0 0
7197 21 9 1 0 0 0 0
7198 22 16 1 0 0 0 0
7199 23 16 1 0 0 0 0
7200 24 19 2 0 0 0 0
7201 25 24 1 0 0 0 0
7202 10 4 1 0 0 0 0
7203 21 25 2 0 0 0 0
7204 11 15 2 0 0 0 0
7205 M END
7206 > <Name>
7207 Olopatadine
7208
7209 > <MolecularFormula>
7210 C21H23NO3
7211
7212 > <MolecularWeight>
7213 337.41
7214
7215 > <ExactMass>
7216 337.1678
7217
7218 > <HeavyAtoms>
7219 25
7220
7221 > <Rings>
7222 3
7223
7224 > <AromaticRings>
7225 2
7226
7227 > <MolecularVolume>
7228 329.23
7229
7230 > <RotatableBonds>
7231 5
7232
7233 > <HydrogenBondDonors>
7234 1
7235
7236 > <HydrogenBondAcceptors>
7237 4
7238
7239 > <SLogP>
7240 3.87
7241
7242 > <SMR>
7243 99.30
7244
7245 > <TPSA>
7246 51.84
7247
7248 > <Fsp3Carbons>
7249 0.29
7250
7251 > <Sp3Carbons>
7252 6
7253
7254 > <MolecularComplexity>
7255 55
7256
7257 $$$$
7258 Monensin
7259 NPC 12051113412D
7260
7261 52 56 0 0 0 0 999 V2000
7262 -0.5201 0.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7263 0.2344 -0.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7264 -0.9067 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7265 -0.1706 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7266 -0.9209 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7267 0.9220 0.3892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7268 -1.6754 -0.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7269 0.5982 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7270 -1.6754 1.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7271 2.0111 0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7272 1.2167 1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7273 -2.2879 -0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7274 -2.0762 0.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7275 -2.0788 2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7276 2.7543 0.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7277 2.3350 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7278 -3.1138 -0.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7279 -1.9280 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7280 -3.2160 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7281 3.4277 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7282 3.0818 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7283 -3.4488 -1.9017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7284 -3.7796 -0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7285 4.7118 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7286 3.6562 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7287 -2.9295 -2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7288 -4.5489 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7289 -4.5011 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7290 5.4771 0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7291 5.0507 1.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7292 2.9088 1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7293 -1.9796 -2.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7294 -3.1872 -3.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7295 6.1063 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7296 5.8009 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7297 4.6636 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7298 6.9342 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7299 7.3350 -0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7300 7.3093 1.0919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7301 8.1639 -0.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7302 8.0782 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7303 7.0852 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7304 8.4647 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7305 9.0388 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7306 8.1889 -1.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7307 9.4584 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7308 9.7604 -0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7309 -1.0265 -0.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7310 1.5584 -0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7311 4.2299 -0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7312 6.4145 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7313 6.4594 -0.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7314 1 2 1 1 0 0 0
7315 1 3 1 0 0 0 0
7316 1 4 1 0 0 0 0
7317 1 5 1 0 0 0 0
7318 2 6 1 0 0 0 0
7319 3 7 1 0 0 0 0
7320 4 8 1 0 0 0 0
7321 5 9 1 0 0 0 0
7322 6 10 1 0 0 0 0
7323 6 11 1 1 0 0 0
7324 7 12 1 0 0 0 0
7325 7 13 1 0 0 0 0
7326 9 14 1 1 0 0 0
7327 10 15 1 0 0 0 0
7328 10 16 1 0 0 0 0
7329 12 17 1 0 0 0 0
7330 12 18 1 6 0 0 0
7331 13 19 1 6 0 0 0
7332 15 20 1 0 0 0 0
7333 16 21 1 0 0 0 0
7334 17 22 1 0 0 0 0
7335 17 23 1 1 0 0 0
7336 20 24 1 0 0 0 0
7337 20 25 1 6 0 0 0
7338 22 26 1 0 0 0 0
7339 22 27 1 6 0 0 0
7340 23 28 1 0 0 0 0
7341 24 29 1 0 0 0 0
7342 24 30 1 0 0 0 0
7343 25 31 1 0 0 0 0
7344 26 32 1 0 0 0 0
7345 26 33 2 0 0 0 0
7346 29 34 1 0 0 0 0
7347 30 35 1 0 0 0 0
7348 30 36 1 6 0 0 0
7349 34 37 1 0 0 0 0
7350 37 38 1 0 0 0 0
7351 37 39 1 0 0 0 0
7352 38 40 1 0 0 0 0
7353 39 41 1 0 0 0 0
7354 39 42 1 1 0 0 0
7355 40 43 1 0 0 0 0
7356 40 44 1 6 0 0 0
7357 40 45 1 1 0 0 0
7358 43 46 1 1 0 0 0
7359 44 47 1 0 0 0 0
7360 6 8 1 0 0 0 0
7361 9 13 1 0 0 0 0
7362 20 21 1 0 0 0 0
7363 34 35 1 0 0 0 0
7364 41 43 1 0 0 0 0
7365 7 48 1 1 0 0 0
7366 10 49 1 6 0 0 0
7367 24 50 1 1 0 0 0
7368 34 51 1 6 0 0 0
7369 37 52 1 1 0 0 0
7370 M END
7371 > <Name>
7372 Monensin
7373
7374 > <MolecularFormula>
7375 C36H62O11
7376
7377 > <MolecularWeight>
7378 670.87
7379
7380 > <ExactMass>
7381 670.4292
7382
7383 > <HeavyAtoms>
7384 47
7385
7386 > <Rings>
7387 5
7388
7389 > <AromaticRings>
7390 0
7391
7392 > <MolecularVolume>
7393 663.61
7394
7395 > <RotatableBonds>
7396 10
7397
7398 > <HydrogenBondDonors>
7399 4
7400
7401 > <HydrogenBondAcceptors>
7402 11
7403
7404 > <SLogP>
7405 7.71
7406
7407 > <SMR>
7408 178.42
7409
7410 > <TPSA>
7411 163.72
7412
7413 > <Fsp3Carbons>
7414 0.97
7415
7416 > <Sp3Carbons>
7417 35
7418
7419 > <MolecularComplexity>
7420 53
7421
7422 $$$$
7423 Cephaloglycin
7424 NPC 12051113412D
7425
7426 30 32 0 0 0 0 999 V2000
7427 0.8812 -0.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7428 0.8812 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7429 1.5552 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7430 0.1052 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7431 0.1052 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7432 1.5552 0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7433 2.2223 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7434 1.5588 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7435 -0.4424 -0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7436 -0.8741 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7437 2.2223 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7438 2.8963 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7439 2.2328 -2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7440 1.0006 -2.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7441 -1.6606 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7442 3.5775 -0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7443 -2.4997 0.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7444 -1.6606 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7445 4.2586 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7446 -3.3001 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7447 -2.5382 -0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7448 4.9395 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7449 4.2586 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7450 -3.2650 1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7451 -4.1321 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7452 -4.0584 2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7453 -4.9291 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7454 -4.8939 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7455 0.8812 1.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7456 -0.0211 1.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7457 1 2 1 0 0 0 0
7458 1 3 1 0 0 0 0
7459 1 4 1 0 0 0 0
7460 2 5 1 0 0 0 0
7461 2 6 1 0 0 0 0
7462 3 7 2 0 0 0 0
7463 3 8 1 0 0 0 0
7464 4 9 2 0 0 0 0
7465 5 10 1 1 0 0 0
7466 6 11 1 0 0 0 0
7467 7 12 1 0 0 0 0
7468 8 13 1 0 0 0 0
7469 8 14 2 0 0 0 0
7470 10 15 1 0 0 0 0
7471 12 16 1 0 0 0 0
7472 15 17 1 0 0 0 0
7473 15 18 2 0 0 0 0
7474 16 19 1 0 0 0 0
7475 17 20 1 0 0 0 0
7476 17 21 1 6 0 0 0
7477 19 22 1 0 0 0 0
7478 19 23 2 0 0 0 0
7479 20 24 2 0 0 0 0
7480 20 25 1 0 0 0 0
7481 24 26 1 0 0 0 0
7482 25 27 2 0 0 0 0
7483 26 28 2 0 0 0 0
7484 4 5 1 0 0 0 0
7485 7 11 1 0 0 0 0
7486 27 28 1 0 0 0 0
7487 2 29 1 6 0 0 0
7488 5 30 1 6 0 0 0
7489 M END
7490 > <Name>
7491 Cephaloglycin
7492
7493 > <MolecularFormula>
7494 C18H19N3O6S
7495
7496 > <MolecularWeight>
7497 405.42
7498
7499 > <ExactMass>
7500 405.0995
7501
7502 > <HeavyAtoms>
7503 28
7504
7505 > <Rings>
7506 3
7507
7508 > <AromaticRings>
7509 1
7510
7511 > <MolecularVolume>
7512 355.11
7513
7514 > <RotatableBonds>
7515 7
7516
7517 > <HydrogenBondDonors>
7518 3
7519
7520 > <HydrogenBondAcceptors>
7521 9
7522
7523 > <SLogP>
7524 1.13
7525
7526 > <SMR>
7527 101.69
7528
7529 > <TPSA>
7530 139.03
7531
7532 > <Fsp3Carbons>
7533 0.33
7534
7535 > <Sp3Carbons>
7536 6
7537
7538 > <MolecularComplexity>
7539 63
7540
7541 $$$$
7542 Methandriol
7543 NPC 12051113412D
7544
7545 25 28 0 0 1 0 999 V2000
7546 1.9553 1.0338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7547 1.9877 1.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7548 2.4233 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7549 1.9218 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7550 1.1439 -0.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7551 0.4193 -0.4206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7552 0.3986 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7553 -0.3260 -1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7554 -1.0299 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7555 -1.7545 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7556 -2.4584 -1.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7557 -3.1830 -1.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7558 -2.4377 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7559 -1.7131 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7560 -1.0092 -0.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7561 -0.9885 0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7562 -0.2846 0.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7563 -0.2640 0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7564 0.4606 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7565 1.1645 0.7986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7566 1.1264 1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7567 -0.2846 -0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7568 0.4193 0.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7569 1.1439 -0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7570 2.6698 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7571 1 2 1 1 0 0 0
7572 1 3 1 0 0 0 0
7573 3 4 1 0 0 0 0
7574 4 5 1 0 0 0 0
7575 5 6 1 0 0 0 0
7576 6 7 1 0 0 0 0
7577 7 8 1 0 0 0 0
7578 8 9 2 0 0 0 0
7579 9 10 1 0 0 0 0
7580 10 11 1 0 0 0 0
7581 11 12 1 1 0 0 0
7582 11 13 1 0 0 0 0
7583 13 14 1 0 0 0 0
7584 14 15 1 0 0 0 0
7585 9 15 1 0 0 0 0
7586 15 16 1 1 0 0 0
7587 15 17 1 0 0 0 0
7588 6 17 1 0 0 0 0
7589 17 18 1 0 0 0 0
7590 18 19 1 0 0 0 0
7591 19 20 1 0 0 0 0
7592 1 20 1 0 0 0 0
7593 5 20 1 0 0 0 0
7594 20 21 1 1 0 0 0
7595 17 22 1 6 0 0 0
7596 6 23 1 1 0 0 0
7597 5 24 1 6 0 0 0
7598 1 25 1 6 0 0 0
7599 M END
7600 > <Name>
7601 Methandriol
7602
7603 > <MolecularFormula>
7604 C20H32O2
7605
7606 > <MolecularWeight>
7607 304.47
7608
7609 > <ExactMass>
7610 304.2402
7611
7612 > <HeavyAtoms>
7613 22
7614
7615 > <Rings>
7616 4
7617
7618 > <AromaticRings>
7619 0
7620
7621 > <MolecularVolume>
7622 320.06
7623
7624 > <RotatableBonds>
7625 0
7626
7627 > <HydrogenBondDonors>
7628 2
7629
7630 > <HydrogenBondAcceptors>
7631 2
7632
7633 > <SLogP>
7634 4.63
7635
7636 > <SMR>
7637 89.36
7638
7639 > <TPSA>
7640 40.46
7641
7642 > <Fsp3Carbons>
7643 0.90
7644
7645 > <Sp3Carbons>
7646 18
7647
7648 > <MolecularComplexity>
7649 39
7650
7651 $$$$
7652 Loteprednol
7653 NPC 12051113412D
7654
7655 30 33 0 0 0 0 999 V2000
7656 -2.9063 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7657 -3.6207 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7658 -3.6207 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7659 -2.9063 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7660 -2.1918 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7661 -1.4773 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7662 -0.7629 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7663 -0.7629 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7664 0.7362 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7665 1.2211 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7666 0.9912 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7667 2.0531 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7668 -2.1918 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7669 -2.1918 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7670 -1.4773 2.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7671 -0.0484 2.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7672 -0.0484 3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7673 -0.7629 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7674 -1.4773 1.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7675 0.7362 2.4675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7676 -0.0484 1.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7677 -1.4773 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7678 -0.7629 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7679 0.1651 0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7680 -4.3352 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7681 -2.0607 2.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7682 0.4391 3.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7683 1.7981 3.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7684 2.8601 4.3798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7685 1.5612 2.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7686 1 2 2 0 0 0 0
7687 1 13 1 0 0 0 0
7688 2 3 1 0 0 0 0
7689 3 4 1 0 0 0 0
7690 4 5 2 0 0 0 0
7691 19 13 1 0 0 0 0
7692 13 5 1 0 0 0 0
7693 5 6 1 0 0 0 0
7694 6 7 1 0 0 0 0
7695 7 18 1 0 0 0 0
7696 18 21 1 0 0 0 0
7697 19 18 1 0 0 0 0
7698 15 19 1 0 0 0 0
7699 8 15 1 0 0 0 0
7700 8 16 1 0 0 0 0
7701 20 16 1 0 0 0 0
7702 16 21 1 0 0 0 0
7703 21 9 1 0 0 0 0
7704 20 10 1 0 0 0 0
7705 9 10 1 0 0 0 0
7706 3 25 2 0 0 0 0
7707 20 11 1 1 0 0 0
7708 11 28 1 0 0 0 0
7709 28 12 1 0 0 0 0
7710 11 27 2 0 0 0 0
7711 12 29 1 0 0 0 0
7712 13 14 1 1 0 0 0
7713 15 26 1 1 0 0 0
7714 16 17 1 1 0 0 0
7715 18 23 1 1 0 0 0
7716 19 22 1 6 0 0 0
7717 20 30 1 6 0 0 0
7718 21 24 1 6 0 0 0
7719 M END
7720 > <Name>
7721 Loteprednol
7722
7723 > <MolecularFormula>
7724 C21H27ClO5
7725
7726 > <MolecularWeight>
7727 394.89
7728
7729 > <ExactMass>
7730 394.1547
7731
7732 > <HeavyAtoms>
7733 27
7734
7735 > <Rings>
7736 4
7737
7738 > <AromaticRings>
7739 0
7740
7741 > <MolecularVolume>
7742 371.02
7743
7744 > <RotatableBonds>
7745 3
7746
7747 > <HydrogenBondDonors>
7748 2
7749
7750 > <HydrogenBondAcceptors>
7751 5
7752
7753 > <SLogP>
7754 3.31
7755
7756 > <SMR>
7757 100.79
7758
7759 > <TPSA>
7760 83.83
7761
7762 > <Fsp3Carbons>
7763 0.71
7764
7765 > <Sp3Carbons>
7766 15
7767
7768 > <MolecularComplexity>
7769 49
7770
7771 $$$$
7772 Canrenone
7773 NPC 12051113412D
7774
7775 28 32 0 0 0 0 999 V2000
7776 2.9487 -0.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7777 3.7112 -0.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7778 3.7071 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7779 2.9420 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7780 2.4734 0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7781 1.4428 -0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7782 1.8442 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7783 1.4428 -1.8131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7784 0.7196 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7785 0.7196 -1.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7786 1.4428 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7787 -0.0070 -1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7788 0.7840 -3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7789 -0.0070 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7790 -0.7369 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7791 -0.0070 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7792 -0.7369 -3.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7793 -1.4635 -1.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7794 -1.4635 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7795 -2.2519 -3.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7796 1.4359 -1.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7797 0.7138 -2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7798 2.1659 -2.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7799 2.1685 -0.5894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7800 2.1728 -1.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7801 2.9554 -1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7802 3.4351 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7803 4.3544 1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7804 25 8 1 0 0 0 0
7805 6 9 1 0 0 0 0
7806 8 10 1 0 0 0 0
7807 8 11 1 0 0 0 0
7808 10 12 1 0 0 0 0
7809 11 13 2 0 0 0 0
7810 12 14 1 0 0 0 0
7811 12 15 1 0 0 0 0
7812 12 16 1 1 0 0 0
7813 14 17 2 0 0 0 0
7814 15 18 1 0 0 0 0
7815 17 19 1 0 0 0 0
7816 19 20 2 0 0 0 0
7817 9 10 1 0 0 0 0
7818 13 14 1 0 0 0 0
7819 18 19 1 0 0 0 0
7820 3 4 1 0 0 0 0
7821 8 21 1 1 0 0 0
7822 4 5 1 0 0 0 0
7823 10 22 1 6 0 0 0
7824 1 5 1 6 0 0 0
7825 25 23 1 6 0 0 0
7826 24 25 1 0 0 0 0
7827 1 2 1 1 0 0 0
7828 2 3 1 0 0 0 0
7829 24 6 1 0 0 0 0
7830 25 26 1 0 0 0 0
7831 26 27 1 0 0 0 0
7832 27 1 1 0 0 0 0
7833 1 24 1 0 0 0 0
7834 24 7 1 1 0 0 0
7835 3 28 2 0 0 0 0
7836 M END
7837 > <Name>
7838 Canrenone
7839
7840 > <MolecularFormula>
7841 C22H28O3
7842
7843 > <MolecularWeight>
7844 340.46
7845
7846 > <ExactMass>
7847 340.2038
7848
7849 > <HeavyAtoms>
7850 25
7851
7852 > <Rings>
7853 5
7854
7855 > <AromaticRings>
7856 0
7857
7858 > <MolecularVolume>
7859 343.17
7860
7861 > <RotatableBonds>
7862 0
7863
7864 > <HydrogenBondDonors>
7865 0
7866
7867 > <HydrogenBondAcceptors>
7868 3
7869
7870 > <SLogP>
7871 4.66
7872
7873 > <SMR>
7874 95.19
7875
7876 > <TPSA>
7877 45.44
7878
7879 > <Fsp3Carbons>
7880 0.73
7881
7882 > <Sp3Carbons>
7883 16
7884
7885 > <MolecularComplexity>
7886 40
7887
7888 $$$$
7889 Cefalexin
7890 NPC 12051113412D
7891
7892 24 26 0 0 1 0 999 V2000
7893 -2.5578 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7894 -1.8434 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7895 -1.1289 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7896 -0.4144 1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7897 -0.4144 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7898 -1.1289 0.2399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7899 -1.8434 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7900 0.4106 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7901 0.9939 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7902 0.7804 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7903 -0.0165 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7904 1.3638 -1.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7905 2.1607 -1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7906 1.1503 -2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7907 0.3534 -2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7908 0.1398 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7909 0.7232 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7910 1.5201 -3.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7911 1.7336 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7912 0.4106 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7913 0.9939 2.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7914 -1.1289 2.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7915 -1.8434 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7916 -0.4144 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7917 1 2 1 0 0 0 0
7918 2 3 2 0 0 0 0
7919 3 4 1 0 0 0 0
7920 4 5 1 0 0 0 0
7921 5 6 1 1 0 0 0
7922 6 7 1 0 0 0 0
7923 2 7 1 0 0 0 0
7924 5 8 1 0 0 0 0
7925 8 9 1 1 0 0 0
7926 9 10 1 0 0 0 0
7927 10 11 2 0 0 0 0
7928 10 12 1 0 0 0 0
7929 12 13 1 6 0 0 0
7930 12 14 1 0 0 0 0
7931 14 15 1 0 0 0 0
7932 15 16 2 0 0 0 0
7933 16 17 1 0 0 0 0
7934 17 18 2 0 0 0 0
7935 18 19 1 0 0 0 0
7936 14 19 2 0 0 0 0
7937 8 20 1 0 0 0 0
7938 4 20 1 0 0 0 0
7939 20 21 2 0 0 0 0
7940 3 22 1 0 0 0 0
7941 22 23 1 0 0 0 0
7942 22 24 2 0 0 0 0
7943 M END
7944 > <Name>
7945 Cefalexin
7946
7947 > <MolecularFormula>
7948 C16H17N3O4S
7949
7950 > <MolecularWeight>
7951 347.39
7952
7953 > <ExactMass>
7954 347.0940
7955
7956 > <HeavyAtoms>
7957 24
7958
7959 > <Rings>
7960 3
7961
7962 > <AromaticRings>
7963 1
7964
7965 > <MolecularVolume>
7966 305.57
7967
7968 > <RotatableBonds>
7969 4
7970
7971 > <HydrogenBondDonors>
7972 3
7973
7974 > <HydrogenBondAcceptors>
7975 7
7976
7977 > <SLogP>
7978 1.30
7979
7980 > <SMR>
7981 90.24
7982
7983 > <TPSA>
7984 112.73
7985
7986 > <Fsp3Carbons>
7987 0.31
7988
7989 > <Sp3Carbons>
7990 5
7991
7992 > <MolecularComplexity>
7993 60
7994
7995 $$$$
7996 Cefoperazone
7997 NPC 12051113412D
7998
7999 46 50 0 0 0 0 999 V2000
8000 1.8888 -1.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8001 1.8888 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8002 2.6033 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8003 1.0638 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8004 1.0638 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8005 2.6033 0.0567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8006 3.3177 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8007 2.6033 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8008 0.4804 -1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8009 0.4804 0.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8010 3.3177 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8011 4.0322 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8012 3.3177 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8013 1.8888 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8014 0.2669 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8015 4.7467 -1.1808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8016 -0.7236 1.1411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8017 0.8503 1.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8018 5.4612 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8019 -0.9370 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8020 -1.3070 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8021 6.2148 -1.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8022 5.5474 -2.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8023 -0.3537 2.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8024 -1.7339 2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8025 -2.1038 0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8026 6.7669 -1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8027 6.3864 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8028 6.3544 -2.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8029 -0.5672 3.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8030 -1.9475 2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8031 -2.6871 0.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8032 -2.3173 1.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8033 -1.3641 3.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8034 -2.4736 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8035 -3.4841 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8036 -1.5777 4.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8037 -3.0570 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8038 -1.6768 -0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8039 -4.0674 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8040 -3.8539 -0.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8041 -2.8434 -1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8042 -4.4373 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8043 -5.2341 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8044 1.8154 0.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8045 1.3795 0.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8046 1 2 1 0 0 0 0
8047 1 3 1 0 0 0 0
8048 1 4 1 0 0 0 0
8049 2 5 1 0 0 0 0
8050 2 6 1 0 0 0 0
8051 3 7 2 0 0 0 0
8052 3 8 1 0 0 0 0
8053 4 9 2 0 0 0 0
8054 5 10 1 1 0 0 0
8055 6 11 1 0 0 0 0
8056 7 12 1 0 0 0 0
8057 8 13 1 0 0 0 0
8058 8 14 2 0 0 0 0
8059 10 15 1 0 0 0 0
8060 12 16 1 0 0 0 0
8061 15 17 1 0 0 0 0
8062 15 18 2 0 0 0 0
8063 16 19 1 0 0 0 0
8064 17 20 1 6 0 0 0
8065 17 21 1 0 0 0 0
8066 19 22 1 0 0 0 0
8067 19 23 2 0 0 0 0
8068 20 24 2 0 0 0 0
8069 20 25 1 0 0 0 0
8070 21 26 1 0 0 0 0
8071 22 27 1 0 0 0 0
8072 22 28 1 0 0 0 0
8073 23 29 1 0 0 0 0
8074 24 30 1 0 0 0 0
8075 25 31 2 0 0 0 0
8076 26 32 1 0 0 0 0
8077 26 33 2 0 0 0 0
8078 30 34 2 0 0 0 0
8079 32 35 1 0 0 0 0
8080 32 36 1 0 0 0 0
8081 34 37 1 0 0 0 0
8082 35 38 1 0 0 0 0
8083 35 39 2 0 0 0 0
8084 36 40 1 0 0 0 0
8085 38 41 1 0 0 0 0
8086 38 42 2 0 0 0 0
8087 41 43 1 0 0 0 0
8088 43 44 1 0 0 0 0
8089 4 5 1 0 0 0 0
8090 7 11 1 0 0 0 0
8091 27 29 2 0 0 0 0
8092 31 34 1 0 0 0 0
8093 40 41 1 0 0 0 0
8094 2 45 1 6 0 0 0
8095 5 46 1 6 0 0 0
8096 M END
8097 > <Name>
8098 Cefoperazone
8099
8100 > <MolecularFormula>
8101 C25H27N9O8S2
8102
8103 > <MolecularWeight>
8104 645.67
8105
8106 > <ExactMass>
8107 645.1424
8108
8109 > <HeavyAtoms>
8110 44
8111
8112 > <Rings>
8113 5
8114
8115 > <AromaticRings>
8116 2
8117
8118 > <MolecularVolume>
8119 532.12
8120
8121 > <RotatableBonds>
8122 11
8123
8124 > <HydrogenBondDonors>
8125 4
8126
8127 > <HydrogenBondAcceptors>
8128 17
8129
8130 > <SLogP>
8131 0.88
8132
8133 > <SMR>
8134 156.03
8135
8136 > <TPSA>
8137 220.26
8138
8139 > <Fsp3Carbons>
8140 0.40
8141
8142 > <Sp3Carbons>
8143 10
8144
8145 > <MolecularComplexity>
8146 92
8147
8148 $$$$
8149 Ribostamycin
8150 NPC 12051113412D
8151
8152 31 33 0 0 1 0 999 V2000
8153 -1.5363 -2.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8154 -2.2507 -2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8155 -2.2507 -1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8156 -1.5363 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8157 -1.5363 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8158 -0.8218 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8159 -0.1073 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8160 -0.1073 -1.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8161 -0.8218 -1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8162 0.6071 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8163 1.3216 -1.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8164 2.0361 -1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8165 1.3216 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8166 2.0361 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8167 0.6071 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8168 0.6071 0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8169 1.3216 1.3318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8170 2.0753 0.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8171 2.6273 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8172 3.4478 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8173 3.7834 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8174 2.2148 2.3238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8175 2.5504 3.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8176 1.4078 2.1523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8177 0.7947 2.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8178 -2.2507 0.0943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8179 -2.2507 0.9193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8180 -2.9652 -0.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8181 -3.6797 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8182 -2.9652 -1.1432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8183 -3.6797 -1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8184 1 2 1 0 0 0 0
8185 3 2 1 6 0 0 0
8186 3 4 1 0 0 0 0
8187 4 5 1 0 0 0 0
8188 5 6 1 1 0 0 0
8189 7 6 1 1 0 0 0
8190 7 8 1 0 0 0 0
8191 8 9 1 6 0 0 0
8192 8 10 1 0 0 0 0
8193 10 11 1 0 0 0 0
8194 11 12 1 6 0 0 0
8195 11 13 1 0 0 0 0
8196 13 14 1 1 0 0 0
8197 13 15 1 0 0 0 0
8198 7 15 1 0 0 0 0
8199 15 16 1 0 0 0 0
8200 17 16 1 1 0 0 0
8201 17 18 1 0 0 0 0
8202 18 19 1 0 0 0 0
8203 19 20 1 1 0 0 0
8204 20 21 1 0 0 0 0
8205 19 22 1 0 0 0 0
8206 22 23 1 6 0 0 0
8207 22 24 1 0 0 0 0
8208 17 24 1 0 0 0 0
8209 24 25 1 6 0 0 0
8210 5 26 1 0 0 0 0
8211 26 27 1 1 0 0 0
8212 26 28 1 0 0 0 0
8213 28 29 1 6 0 0 0
8214 28 30 1 0 0 0 0
8215 3 30 1 0 0 0 0
8216 30 31 1 1 0 0 0
8217 M END
8218 > <Name>
8219 Ribostamycin
8220
8221 > <MolecularFormula>
8222 C17H34N4O10
8223
8224 > <MolecularWeight>
8225 454.47
8226
8227 > <ExactMass>
8228 454.2275
8229
8230 > <HeavyAtoms>
8231 31
8232
8233 > <Rings>
8234 3
8235
8236 > <AromaticRings>
8237 0
8238
8239 > <MolecularVolume>
8240 397.48
8241
8242 > <RotatableBonds>
8243 6
8244
8245 > <HydrogenBondDonors>
8246 10
8247
8248 > <HydrogenBondAcceptors>
8249 14
8250
8251 > <SLogP>
8252 -2.07
8253
8254 > <SMR>
8255 109.93
8256
8257 > <TPSA>
8258 266.52
8259
8260 > <Fsp3Carbons>
8261 1.00
8262
8263 > <Sp3Carbons>
8264 17
8265
8266 > <MolecularComplexity>
8267 50
8268
8269 $$$$
8270 Sulbenicillin
8271 NPC 12051113412D
8272
8273 28 30 0 0 0 0 999 V2000
8274 2.6767 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8275 1.8886 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8276 2.6767 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8277 1.4037 0.5655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8278 0.6190 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8279 -0.2060 0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8280 -0.2060 1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8281 -0.7893 2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8282 0.6190 1.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8283 1.4037 1.9004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8284 1.6586 2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8285 2.4656 2.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8286 1.1066 3.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8287 0.6190 -0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8288 -0.9217 0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8289 -1.6349 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8290 -2.3506 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8291 -3.0639 0.8287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8292 -3.7795 0.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8293 -2.4614 1.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8294 -3.6275 1.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8295 -1.6326 1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8296 -2.3530 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8297 -3.0674 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8298 -3.0674 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8299 -2.3530 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8300 -1.6385 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8301 -1.6385 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8302 1 2 1 0 0 0 0
8303 2 3 1 0 0 0 0
8304 2 4 1 0 0 0 0
8305 4 5 1 0 0 0 0
8306 5 6 1 0 0 0 0
8307 6 7 1 0 0 0 0
8308 7 8 2 0 0 0 0
8309 7 9 1 0 0 0 0
8310 5 9 1 0 0 0 0
8311 9 10 1 0 0 0 0
8312 2 10 1 0 0 0 0
8313 10 11 1 1 0 0 0
8314 11 12 1 0 0 0 0
8315 11 13 2 0 0 0 0
8316 5 14 1 1 0 0 0
8317 6 15 1 6 0 0 0
8318 15 16 1 0 0 0 0
8319 16 17 1 0 0 0 0
8320 17 18 1 0 0 0 0
8321 18 19 1 0 0 0 0
8322 18 20 2 0 0 0 0
8323 18 21 2 0 0 0 0
8324 16 22 2 0 0 0 0
8325 17 23 1 0 0 0 0
8326 23 24 1 0 0 0 0
8327 23 28 2 0 0 0 0
8328 24 25 2 0 0 0 0
8329 25 26 1 0 0 0 0
8330 26 27 2 0 0 0 0
8331 27 28 1 0 0 0 0
8332 M END
8333 > <Name>
8334 Sulbenicillin
8335
8336 > <MolecularFormula>
8337 C16H18N2O7S2
8338
8339 > <MolecularWeight>
8340 414.45
8341
8342 > <ExactMass>
8343 414.0555
8344
8345 > <HeavyAtoms>
8346 27
8347
8348 > <Rings>
8349 3
8350
8351 > <AromaticRings>
8352 1
8353
8354 > <MolecularVolume>
8355 342.09
8356
8357 > <RotatableBonds>
8358 5
8359
8360 > <HydrogenBondDonors>
8361 3
8362
8363 > <HydrogenBondAcceptors>
8364 9
8365
8366 > <SLogP>
8367 2.64
8368
8369 > <SMR>
8370 98.34
8371
8372 > <TPSA>
8373 141.08
8374
8375 > <Fsp3Carbons>
8376 0.44
8377
8378 > <Sp3Carbons>
8379 7
8380
8381 > <MolecularComplexity>
8382 75
8383
8384 $$$$
8385 Topterone
8386 NPC 12051113412D
8387
8388 27 30 0 0 0 0 999 V2000
8389 0.2712 -0.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8390 0.9848 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8391 -0.4425 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8392 0.2712 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8393 0.9848 0.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8394 1.7784 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8395 -1.1504 -0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8396 -0.4425 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8397 -0.4425 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8398 1.7784 0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8399 0.2712 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8400 0.9906 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8401 2.2579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8402 -1.1504 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8403 -1.8726 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8404 -1.1504 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8405 1.4387 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8406 2.4920 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8407 -1.8726 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8408 -2.5948 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8409 1.9268 2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8410 -2.5948 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8411 1.5843 3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8412 -3.3027 -1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8413 0.9906 -0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8414 -0.4339 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8415 0.2712 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8416 1 2 1 0 0 0 0
8417 1 3 1 0 0 0 0
8418 1 4 1 0 0 0 0
8419 2 5 1 0 0 0 0
8420 2 6 1 0 0 0 0
8421 3 7 1 0 0 0 0
8422 3 8 1 0 0 0 0
8423 4 9 1 0 0 0 0
8424 5 10 1 0 0 0 0
8425 5 11 1 0 0 0 0
8426 5 12 1 1 0 0 0
8427 6 13 1 0 0 0 0
8428 7 14 1 0 0 0 0
8429 7 15 1 0 0 0 0
8430 7 16 1 1 0 0 0
8431 10 17 1 6 0 0 0
8432 10 18 1 1 0 0 0
8433 14 19 2 0 0 0 0
8434 15 20 1 0 0 0 0
8435 17 21 1 0 0 0 0
8436 19 22 1 0 0 0 0
8437 21 23 1 0 0 0 0
8438 22 24 2 0 0 0 0
8439 8 11 1 0 0 0 0
8440 9 14 1 0 0 0 0
8441 10 13 1 0 0 0 0
8442 20 22 1 0 0 0 0
8443 2 25 1 6 0 0 0
8444 3 26 1 6 0 0 0
8445 1 27 1 1 0 0 0
8446 M END
8447 > <Name>
8448 Topterone
8449
8450 > <MolecularFormula>
8451 C22H34O2
8452
8453 > <MolecularWeight>
8454 330.50
8455
8456 > <ExactMass>
8457 330.2559
8458
8459 > <HeavyAtoms>
8460 24
8461
8462 > <Rings>
8463 4
8464
8465 > <AromaticRings>
8466 0
8467
8468 > <MolecularVolume>
8469 352.02
8470
8471 > <RotatableBonds>
8472 2
8473
8474 > <HydrogenBondDonors>
8475 1
8476
8477 > <HydrogenBondAcceptors>
8478 2
8479
8480 > <SLogP>
8481 5.34
8482
8483 > <SMR>
8484 97.08
8485
8486 > <TPSA>
8487 37.30
8488
8489 > <Fsp3Carbons>
8490 0.86
8491
8492 > <Sp3Carbons>
8493 19
8494
8495 > <MolecularComplexity>
8496 42
8497
8498 $$$$
8499 Estriol succinate
8500 NPC 12051113412D
8501
8502 35 38 0 0 1 0 999 V2000
8503 -0.7234 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8504 -0.6646 0.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8505 -1.3791 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8506 -2.0936 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8507 -2.0936 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8508 -1.3791 -0.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8509 -1.3791 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8510 -2.0936 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8511 -2.8080 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8512 -3.5225 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8513 -4.2370 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8514 -4.9514 -2.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8515 -4.2370 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8516 -3.5225 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8517 -2.8080 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8518 -0.6646 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8519 0.1200 -0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8520 0.6049 0.0168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8521 1.4299 0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8522 1.8424 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8523 1.4299 -1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8524 2.6674 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8525 3.0799 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8526 3.9049 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8527 4.3174 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8528 4.3174 -2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8529 0.1200 0.6842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8530 0.3749 1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8531 1.1819 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8532 1.7339 1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8533 1.4369 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8534 2.2438 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8535 2.4988 3.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8536 1.9467 3.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8537 3.3057 3.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8538 2 1 1 1 0 0 0
8539 2 3 1 0 0 0 0
8540 3 4 1 0 0 0 0
8541 4 5 1 0 0 0 0
8542 5 6 1 0 0 0 0
8543 6 7 1 6 0 0 0
8544 7 8 1 0 0 0 0
8545 8 9 1 0 0 0 0
8546 9 10 1 0 0 0 0
8547 10 11 2 0 0 0 0
8548 11 12 1 0 0 0 0
8549 11 13 1 0 0 0 0
8550 13 14 2 0 0 0 0
8551 14 15 1 0 0 0 0
8552 5 15 1 6 0 0 0
8553 9 15 2 0 0 0 0
8554 6 16 1 0 0 0 0
8555 2 16 1 0 0 0 0
8556 16 17 1 1 0 0 0
8557 17 18 1 0 0 0 0
8558 18 19 1 6 0 0 0
8559 19 20 1 0 0 0 0
8560 20 21 2 0 0 0 0
8561 20 22 1 0 0 0 0
8562 22 23 1 0 0 0 0
8563 23 24 1 0 0 0 0
8564 24 25 1 0 0 0 0
8565 24 26 2 0 0 0 0
8566 18 27 1 0 0 0 0
8567 2 27 1 0 0 0 0
8568 27 28 1 1 0 0 0
8569 28 29 1 0 0 0 0
8570 29 30 2 0 0 0 0
8571 29 31 1 0 0 0 0
8572 31 32 1 0 0 0 0
8573 32 33 1 0 0 0 0
8574 33 34 1 0 0 0 0
8575 33 35 2 0 0 0 0
8576 M END
8577 > <Name>
8578 Estriol succinate
8579
8580 > <MolecularFormula>
8581 C26H32O9
8582
8583 > <MolecularWeight>
8584 488.53
8585
8586 > <ExactMass>
8587 488.2046
8588
8589 > <HeavyAtoms>
8590 35
8591
8592 > <Rings>
8593 4
8594
8595 > <AromaticRings>
8596 1
8597
8598 > <MolecularVolume>
8599 458.65
8600
8601 > <RotatableBonds>
8602 10
8603
8604 > <HydrogenBondDonors>
8605 3
8606
8607 > <HydrogenBondAcceptors>
8608 9
8609
8610 > <SLogP>
8611 3.98
8612
8613 > <SMR>
8614 122.63
8615
8616 > <TPSA>
8617 147.43
8618
8619 > <Fsp3Carbons>
8620 0.62
8621
8622 > <Sp3Carbons>
8623 16
8624
8625 > <MolecularComplexity>
8626 45
8627
8628 $$$$
8629 Disopyramide
8630 NPC 12051113412D
8631
8632 25 26 0 0 0 0 999 V2000
8633 1.2071 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8634 0.4926 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8635 0.4926 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8636 -0.2218 -1.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8637 -0.2218 -0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8638 0.4926 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8639 0.4926 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8640 1.3176 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8641 1.7301 1.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8642 1.7301 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8643 0.4926 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8644 1.2071 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8645 1.2071 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8646 0.4926 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8647 -0.2218 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8648 -0.2218 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8649 -0.3324 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8650 -0.7449 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8651 -1.5699 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8652 -1.9824 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8653 -1.5699 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8654 -0.7449 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8655 -0.9363 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8656 -1.6508 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8657 -0.9363 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8658 1 2 1 0 0 0 0
8659 2 3 1 0 0 0 0
8660 2 4 1 0 0 0 0
8661 4 5 1 0 0 0 0
8662 5 6 1 0 0 0 0
8663 6 7 1 0 0 0 0
8664 7 8 1 0 0 0 0
8665 8 9 1 0 0 0 0
8666 8 10 2 0 0 0 0
8667 7 11 1 0 0 0 0
8668 11 12 1 0 0 0 0
8669 12 13 2 0 0 0 0
8670 13 14 1 0 0 0 0
8671 14 15 2 0 0 0 0
8672 15 16 1 0 0 0 0
8673 11 16 2 0 0 0 0
8674 7 17 1 0 0 0 0
8675 17 18 1 0 0 0 0
8676 18 19 2 0 0 0 0
8677 19 20 1 0 0 0 0
8678 20 21 2 0 0 0 0
8679 21 22 1 0 0 0 0
8680 17 22 2 0 0 0 0
8681 4 23 1 0 0 0 0
8682 23 24 1 0 0 0 0
8683 23 25 1 0 0 0 0
8684 M END
8685 > <Name>
8686 Disopyramide
8687
8688 > <MolecularFormula>
8689 C21H29N3O
8690
8691 > <MolecularWeight>
8692 339.47
8693
8694 > <ExactMass>
8695 339.2311
8696
8697 > <HeavyAtoms>
8698 25
8699
8700 > <Rings>
8701 2
8702
8703 > <AromaticRings>
8704 2
8705
8706 > <MolecularVolume>
8707 348.65
8708
8709 > <RotatableBonds>
8710 8
8711
8712 > <HydrogenBondDonors>
8713 1
8714
8715 > <HydrogenBondAcceptors>
8716 4
8717
8718 > <SLogP>
8719 4.22
8720
8721 > <SMR>
8722 103.76
8723
8724 > <TPSA>
8725 59.22
8726
8727 > <Fsp3Carbons>
8728 0.43
8729
8730 > <Sp3Carbons>
8731 9
8732
8733 > <MolecularComplexity>
8734 58
8735
8736 $$$$
8737 Benzthiazide
8738 NPC 12051113412D
8739
8740 26 28 0 0 0 0 999 V2000
8741 -3.1055 0.9066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8742 -2.6930 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8743 -2.2805 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8744 -3.4075 2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8745 -1.9785 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8746 -1.2641 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8747 -0.5496 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8748 -0.5496 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8749 0.1649 -0.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8750 0.8793 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8751 1.5938 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8752 1.5938 -0.8539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8753 2.3083 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8754 2.3083 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8755 1.5938 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8756 1.5938 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8757 2.3083 -3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8758 3.0228 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8759 3.0228 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8760 0.8793 1.2086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8761 0.1649 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8762 -0.0789 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8763 0.4087 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8764 -1.2641 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8765 -1.9785 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8766 -2.6930 -0.0289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8767 1 2 1 0 0 0 0
8768 2 3 2 0 0 0 0
8769 2 4 2 0 0 0 0
8770 2 5 1 0 0 0 0
8771 5 6 1 0 0 0 0
8772 6 7 2 0 0 0 0
8773 7 8 1 0 0 0 0
8774 8 9 1 0 0 0 0
8775 9 10 1 0 0 0 0
8776 10 11 1 0 0 0 0
8777 11 12 1 0 0 0 0
8778 12 13 1 0 0 0 0
8779 13 14 1 0 0 0 0
8780 14 15 1 0 0 0 0
8781 15 16 2 0 0 0 0
8782 16 17 1 0 0 0 0
8783 17 18 2 0 0 0 0
8784 18 19 1 0 0 0 0
8785 14 19 2 0 0 0 0
8786 10 20 2 0 0 0 0
8787 20 21 1 0 0 0 0
8788 7 21 1 0 0 0 0
8789 21 22 2 0 0 0 0
8790 21 23 2 0 0 0 0
8791 8 24 2 0 0 0 0
8792 24 25 1 0 0 0 0
8793 5 25 2 0 0 0 0
8794 25 26 1 0 0 0 0
8795 M END
8796 > <Name>
8797 Benzthiazide
8798
8799 > <MolecularFormula>
8800 C15H14ClN3O4S3
8801
8802 > <MolecularWeight>
8803 431.94
8804
8805 > <ExactMass>
8806 430.9835
8807
8808 > <HeavyAtoms>
8809 26
8810
8811 > <Rings>
8812 3
8813
8814 > <AromaticRings>
8815 2
8816
8817 > <MolecularVolume>
8818 329.60
8819
8820 > <RotatableBonds>
8821 5
8822
8823 > <HydrogenBondDonors>
8824 2
8825
8826 > <HydrogenBondAcceptors>
8827 7
8828
8829 > <SLogP>
8830 4.88
8831
8832 > <SMR>
8833 104.25
8834
8835 > <TPSA>
8836 118.69
8837
8838 > <Fsp3Carbons>
8839 0.13
8840
8841 > <Sp3Carbons>
8842 2
8843
8844 > <MolecularComplexity>
8845 73
8846
8847 $$$$
8848 Ezetimibe
8849 NPC 12051113412D
8850
8851 30 33 0 0 0 0 999 V2000
8852 1.3898 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8853 1.3886 -3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8854 2.1032 -4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8855 2.8194 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8856 2.8165 -2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8857 2.1014 -2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8858 3.5280 -4.2320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8859 4.2404 -3.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8860 3.5297 -5.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8861 4.9526 -4.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8862 5.6649 -3.8112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8863 6.4630 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8864 6.6721 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8865 5.8739 -3.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8866 7.3816 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8867 8.0984 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8868 8.8099 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8869 8.8057 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8870 8.0842 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8871 7.3756 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8872 5.4587 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8873 5.8688 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8874 5.4532 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8875 4.6275 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8876 4.2194 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8877 4.6374 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8878 6.8794 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8879 0.6755 -2.5825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8880 4.2103 -0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8881 9.5171 -1.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8882 4 7 1 0 0 0 0
8883 3 4 2 0 0 0 0
8884 15 16 2 0 0 0 0
8885 7 8 1 0 0 0 0
8886 16 17 1 0 0 0 0
8887 17 18 2 0 0 0 0
8888 7 9 1 6 0 0 0
8889 18 19 1 0 0 0 0
8890 4 5 1 0 0 0 0
8891 19 20 2 0 0 0 0
8892 20 15 1 0 0 0 0
8893 13 15 1 0 0 0 0
8894 8 10 1 0 0 0 0
8895 2 3 1 0 0 0 0
8896 21 22 2 0 0 0 0
8897 11 10 1 6 0 0 0
8898 22 23 1 0 0 0 0
8899 11 12 1 0 0 0 0
8900 23 24 2 0 0 0 0
8901 5 6 2 0 0 0 0
8902 24 25 1 0 0 0 0
8903 6 1 1 0 0 0 0
8904 25 26 2 0 0 0 0
8905 26 21 1 0 0 0 0
8906 14 21 1 1 0 0 0
8907 1 2 2 0 0 0 0
8908 12 27 2 0 0 0 0
8909 12 13 1 0 0 0 0
8910 1 28 1 0 0 0 0
8911 13 14 1 0 0 0 0
8912 24 29 1 0 0 0 0
8913 14 11 1 0 0 0 0
8914 18 30 1 0 0 0 0
8915 M END
8916 > <Name>
8917 Ezetimibe
8918
8919 > <MolecularFormula>
8920 C24H21F2NO3
8921
8922 > <MolecularWeight>
8923 409.43
8924
8925 > <ExactMass>
8926 409.1489
8927
8928 > <HeavyAtoms>
8929 30
8930
8931 > <Rings>
8932 4
8933
8934 > <AromaticRings>
8935 3
8936
8937 > <MolecularVolume>
8938 364.73
8939
8940 > <RotatableBonds>
8941 6
8942
8943 > <HydrogenBondDonors>
8944 2
8945
8946 > <HydrogenBondAcceptors>
8947 4
8948
8949 > <SLogP>
8950 4.89
8951
8952 > <SMR>
8953 108.82
8954
8955 > <TPSA>
8956 60.77
8957
8958 > <Fsp3Carbons>
8959 0.21
8960
8961 > <Sp3Carbons>
8962 5
8963
8964 > <MolecularComplexity>
8965 57
8966
8967 $$$$
8968 Thiamphenicol
8969 NPC 12051113412D
8970
8971 25 25 0 0 1 0 999 V2000
8972 0.3106 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8973 -0.5144 -2.5740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8974 -1.3394 -2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8975 -0.5144 -3.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8976 -0.5144 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8977 0.2001 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8978 0.2001 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8979 -0.5144 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8980 -1.2289 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8981 -1.2289 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8982 -0.5144 0.7260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8983 -1.2289 1.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8984 0.2001 1.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8985 0.9145 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8986 0.9145 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8987 1.6290 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8988 2.3435 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8989 1.6290 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8990 2.3435 -1.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8991 0.2001 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8992 -0.5144 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8993 -1.2289 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8994 -0.5144 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8995 0.2001 3.6135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8996 -1.2289 3.6135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8997 1 2 1 0 0 0 0
8998 2 3 2 0 0 0 0
8999 2 4 2 0 0 0 0
9000 2 5 1 0 0 0 0
9001 5 6 1 0 0 0 0
9002 6 7 2 0 0 0 0
9003 7 8 1 0 0 0 0
9004 8 9 2 0 0 0 0
9005 9 10 1 0 0 0 0
9006 5 10 2 0 0 0 0
9007 8 11 1 0 0 0 0
9008 11 12 1 1 0 0 0
9009 11 13 1 0 0 0 0
9010 13 14 1 0 0 0 0
9011 14 15 1 0 0 0 0
9012 15 16 1 0 0 0 0
9013 16 17 2 0 0 0 0
9014 16 18 1 0 0 0 0
9015 18 19 1 0 0 0 0
9016 13 20 1 6 0 0 0
9017 20 21 1 0 0 0 0
9018 21 22 2 0 0 0 0
9019 21 23 1 0 0 0 0
9020 23 24 1 0 0 0 0
9021 23 25 1 0 0 0 0
9022 M END
9023 > <Name>
9024 Thiamphenicol
9025
9026 > <MolecularFormula>
9027 C14H18Cl2N2O6S
9028
9029 > <MolecularWeight>
9030 413.27
9031
9032 > <ExactMass>
9033 412.0263
9034
9035 > <HeavyAtoms>
9036 25
9037
9038 > <Rings>
9039 1
9040
9041 > <AromaticRings>
9042 1
9043
9044 > <MolecularVolume>
9045 337.97
9046
9047 > <RotatableBonds>
9048 9
9049
9050 > <HydrogenBondDonors>
9051 3
9052
9053 > <HydrogenBondAcceptors>
9054 8
9055
9056 > <SLogP>
9057 2.14
9058
9059 > <SMR>
9060 94.00
9061
9062 > <TPSA>
9063 135.79
9064
9065 > <Fsp3Carbons>
9066 0.43
9067
9068 > <Sp3Carbons>
9069 6
9070
9071 > <MolecularComplexity>
9072 69
9073
9074 $$$$
9075 Methylergometrine
9076 NPC 12051113412D
9077
9078 25 28 0 0 1 0 999 V2000
9079 3.5795 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9080 2.9244 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9081 2.8616 -0.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9082 3.6357 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9083 4.3632 -0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9084 2.1217 -0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9085 1.3876 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9086 1.3897 -1.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9087 0.7514 0.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9088 0.7871 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9089 0.0911 1.3434 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
9090 0.1010 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9091 -0.6441 0.9614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9092 -1.3503 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9093 -2.0844 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9094 -2.8837 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9095 -3.3479 0.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9096 -2.8373 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9097 -2.9270 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9098 -2.2602 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9099 -1.5033 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9100 -1.4132 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9101 -0.6781 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9102 0.0199 -0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9103 -2.0844 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9104 1 2 1 0 0 0 0
9105 2 3 1 0 0 0 0
9106 3 4 1 0 0 0 0
9107 4 5 1 0 0 0 0
9108 3 6 1 6 0 0 0
9109 6 7 1 0 0 0 0
9110 7 8 2 0 0 0 0
9111 9 7 1 6 0 0 0
9112 9 10 1 0 0 0 0
9113 10 11 1 0 0 0 0
9114 11 12 1 0 0 0 0
9115 13 11 1 1 0 0 0
9116 13 14 1 0 0 0 0
9117 14 15 1 0 0 0 0
9118 15 16 2 0 0 0 0
9119 16 17 1 0 0 0 0
9120 17 18 1 0 0 0 0
9121 18 19 1 0 0 0 0
9122 19 20 2 0 0 0 0
9123 20 21 1 0 0 0 0
9124 21 22 2 0 0 0 0
9125 22 23 1 0 0 0 0
9126 13 23 1 0 0 0 0
9127 23 24 2 0 0 0 0
9128 9 24 1 0 0 0 0
9129 22 25 1 0 0 0 0
9130 15 25 1 0 0 0 0
9131 18 25 2 0 0 0 0
9132 M END
9133 > <Name>
9134 Methylergometrine
9135
9136 > <MolecularFormula>
9137 C20H25N3O2
9138
9139 > <MolecularWeight>
9140 339.43
9141
9142 > <ExactMass>
9143 339.1947
9144
9145 > <HeavyAtoms>
9146 25
9147
9148 > <Rings>
9149 4
9150
9151 > <AromaticRings>
9152 2
9153
9154 > <MolecularVolume>
9155 318.06
9156
9157 > <RotatableBonds>
9158 4
9159
9160 > <HydrogenBondDonors>
9161 3
9162
9163 > <HydrogenBondAcceptors>
9164 5
9165
9166 > <SLogP>
9167 2.91
9168
9169 > <SMR>
9170 101.13
9171
9172 > <TPSA>
9173 68.36
9174
9175 > <Fsp3Carbons>
9176 0.45
9177
9178 > <Sp3Carbons>
9179 9
9180
9181 > <MolecularComplexity>
9182 70
9183
9184 $$$$
9185 Loxoribine
9186 NPC 12051113412D
9187
9188 24 26 0 0 0 0 999 V2000
9189 0.7236 0.2012 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
9190 0.0077 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9191 0.7313 -1.6135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9192 1.4433 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9193 0.0038 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9194 -0.7081 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9195 -0.2902 -1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9196 0.3328 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9197 1.4395 1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9198 2.1553 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9199 -0.7081 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9200 -1.4201 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9201 -1.3195 -1.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9202 -0.9403 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9203 0.5533 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9204 2.0161 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9205 -1.4201 1.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9206 -0.7120 2.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9207 -2.1321 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9208 -1.9309 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9209 -1.2189 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9210 2.8092 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9211 -2.8054 -1.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9212 3.3897 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9213 1 2 1 0 0 0 0
9214 3 1 1 1 0 0 0
9215 1 4 1 0 0 0 0
9216 2 5 2 0 0 0 0
9217 2 6 1 0 0 0 0
9218 3 7 1 0 0 0 0
9219 3 8 1 0 0 0 0
9220 4 9 1 0 0 0 0
9221 4 10 2 0 0 0 0
9222 5 11 1 0 0 0 0
9223 6 12 2 0 0 0 0
9224 7 13 1 0 0 0 0
9225 8 14 1 0 0 0 0
9226 8 15 1 6 0 0 0
9227 9 16 1 0 0 0 0
9228 11 17 1 0 0 0 0
9229 11 18 2 0 0 0 0
9230 12 19 1 0 0 0 0
9231 13 20 1 1 0 0 0
9232 14 21 1 6 0 0 0
9233 16 22 1 0 0 0 0
9234 20 23 1 0 0 0 0
9235 22 24 2 0 0 0 0
9236 5 9 1 0 0 0 0
9237 12 17 1 0 0 0 0
9238 13 14 1 0 0 0 0
9239 M END
9240 > <Name>
9241 Loxoribine
9242
9243 > <MolecularFormula>
9244 C13H17N5O6
9245
9246 > <MolecularWeight>
9247 339.30
9248
9249 > <ExactMass>
9250 339.1179
9251
9252 > <HeavyAtoms>
9253 24
9254
9255 > <Rings>
9256 3
9257
9258 > <AromaticRings>
9259 2
9260
9261 > <MolecularVolume>
9262 269.12
9263
9264 > <RotatableBonds>
9265 4
9266
9267 > <HydrogenBondDonors>
9268 5
9269
9270 > <HydrogenBondAcceptors>
9271 11
9272
9273 > <SLogP>
9274 0.05
9275
9276 > <SMR>
9277 84.41
9278
9279 > <TPSA>
9280 170.69
9281
9282 > <Fsp3Carbons>
9283 0.46
9284
9285 > <Sp3Carbons>
9286 6
9287
9288 > <MolecularComplexity>
9289 76
9290
9291 $$$$
9292 Drostanolone
9293 NPC 12051113412D
9294
9295 22 25 0 0 1 0 999 V2000
9296 -2.9016 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9297 -2.1871 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9298 -1.4727 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9299 -0.7582 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9300 -0.7582 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9301 -0.7582 1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9302 -0.0437 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9303 0.6708 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9304 0.6708 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9305 1.3852 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9306 2.1698 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9307 2.6548 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9308 2.1698 -1.1640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9309 2.4248 -1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9310 1.3852 -0.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9311 1.3265 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9312 0.6708 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9313 -0.0437 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9314 -0.0437 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9315 -1.4727 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9316 -2.1871 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9317 -2.9016 1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9318 2 1 1 1 0 0 0
9319 2 3 1 0 0 0 0
9320 3 4 1 0 0 0 0
9321 4 5 1 6 0 0 0
9322 4 6 1 0 0 0 0
9323 6 7 1 0 0 0 0
9324 7 8 1 0 0 0 0
9325 9 8 1 1 0 0 0
9326 9 10 1 0 0 0 0
9327 10 11 1 6 0 0 0
9328 11 12 1 0 0 0 0
9329 12 13 1 0 0 0 0
9330 13 14 1 6 0 0 0
9331 13 15 1 0 0 0 0
9332 10 15 1 0 0 0 0
9333 15 16 1 6 0 0 0
9334 15 17 1 0 0 0 0
9335 17 18 1 0 0 0 0
9336 19 18 1 6 0 0 0
9337 4 19 1 0 0 0 0
9338 9 19 1 0 0 0 0
9339 6 20 1 6 0 0 0
9340 20 21 1 0 0 0 0
9341 2 21 1 0 0 0 0
9342 21 22 2 0 0 0 0
9343 M END
9344 > <Name>
9345 Drostanolone
9346
9347 > <MolecularFormula>
9348 C20H32O2
9349
9350 > <MolecularWeight>
9351 304.47
9352
9353 > <ExactMass>
9354 304.2402
9355
9356 > <HeavyAtoms>
9357 22
9358
9359 > <Rings>
9360 4
9361
9362 > <AromaticRings>
9363 0
9364
9365 > <MolecularVolume>
9366 320.06
9367
9368 > <RotatableBonds>
9369 0
9370
9371 > <HydrogenBondDonors>
9372 1
9373
9374 > <HydrogenBondAcceptors>
9375 2
9376
9377 > <SLogP>
9378 4.49
9379
9380 > <SMR>
9381 87.80
9382
9383 > <TPSA>
9384 37.30
9385
9386 > <Fsp3Carbons>
9387 0.95
9388
9389 > <Sp3Carbons>
9390 19
9391
9392 > <MolecularComplexity>
9393 37
9394
9395 $$$$
9396 Cefuzonam
9397 NPC 12051113412D
9398
9399 33 36 0 0 0 0 999 V2000
9400 6.2416 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9401 5.5683 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9402 5.8250 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9403 6.6541 -5.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9404 6.9109 -4.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9405 1.1833 -3.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9406 1.1833 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9407 -1.3650 -0.9374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9408 -1.6207 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9409 -0.9477 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9410 -0.2788 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9411 -0.5375 -0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9412 -0.1292 -0.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9413 -0.9542 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9414 -1.6708 -3.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9415 -0.2417 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9416 -1.6750 -4.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9417 -0.9625 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9418 -0.2458 -4.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9419 0.4708 -3.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9420 0.4667 -4.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9421 2.0083 -3.4416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9422 2.0083 -4.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9423 2.7189 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9424 3.4339 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9425 3.4339 -3.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9426 2.7189 -3.0269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9427 2.0042 -2.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9428 2.7125 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9429 1.9958 -5.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9430 3.4250 -5.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9431 4.1458 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9432 4.8583 -4.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9433 14 16 1 0 0 0 0
9434 9 10 2 0 0 0 0
9435 15 17 1 0 0 0 0
9436 1 2 1 0 0 0 0
9437 17 18 1 0 0 0 0
9438 3 4 1 0 0 0 0
9439 16 19 2 0 0 0 0
9440 4 5 2 0 0 0 0
9441 16 20 1 0 0 0 0
9442 6 20 1 1 0 0 0
9443 5 1 1 0 0 0 0
9444 7 21 2 0 0 0 0
9445 22 23 1 0 0 0 0
9446 6 7 1 0 0 0 0
9447 8 9 1 0 0 0 0
9448 10 11 1 0 0 0 0
9449 11 12 2 0 0 0 0
9450 12 8 1 0 0 0 0
9451 2 3 2 0 0 0 0
9452 22 27 1 0 0 0 0
9453 23 24 1 0 0 0 0
9454 24 25 2 0 0 0 0
9455 25 26 1 0 0 0 0
9456 26 27 1 0 0 0 0
9457 12 13 1 0 0 0 0
9458 22 28 1 6 0 0 0
9459 24 29 1 0 0 0 0
9460 10 14 1 0 0 0 0
9461 29 30 2 0 0 0 0
9462 7 23 1 0 0 0 0
9463 29 31 1 0 0 0 0
9464 14 15 2 0 0 0 0
9465 25 32 1 0 0 0 0
9466 22 6 1 0 0 0 0
9467 32 33 1 0 0 0 0
9468 33 2 1 0 0 0 0
9469 M END
9470 > <Name>
9471 Cefuzonam
9472
9473 > <MolecularFormula>
9474 C16H15N7O5S4
9475
9476 > <MolecularWeight>
9477 513.59
9478
9479 > <ExactMass>
9480 513.0017
9481
9482 > <HeavyAtoms>
9483 32
9484
9485 > <Rings>
9486 4
9487
9488 > <AromaticRings>
9489 2
9490
9491 > <MolecularVolume>
9492 385.35
9493
9494 > <RotatableBonds>
9495 8
9496
9497 > <HydrogenBondDonors>
9498 3
9499
9500 > <HydrogenBondAcceptors>
9501 12
9502
9503 > <SLogP>
9504 1.60
9505
9506 > <SMR>
9507 122.39
9508
9509 > <TPSA>
9510 172.99
9511
9512 > <Fsp3Carbons>
9513 0.31
9514
9515 > <Sp3Carbons>
9516 5
9517
9518 > <MolecularComplexity>
9519 84
9520
9521 $$$$
9522 Dicloxacillin
9523 NPC 12051113412D
9524
9525 33 36 0 0 0 0 999 V2000
9526 1.7873 -0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9527 1.7873 -0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9528 2.5798 0.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9529 0.9574 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9530 0.9574 -0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9531 2.5798 -1.1469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9532 3.0678 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9533 0.3822 0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9534 -0.0591 -0.8952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9535 -0.7366 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9536 -1.4950 -0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9537 -0.4382 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9538 -2.2162 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9539 -1.6660 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9540 -2.3125 0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9541 -2.8192 -0.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9542 -2.4773 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9543 -3.0709 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9544 -1.6567 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9545 -3.1704 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9546 -3.7112 0.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9547 -1.7655 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9548 -0.8454 0.9169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9549 -2.5114 2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9550 1.7873 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9551 2.0048 0.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9552 0.8143 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9553 3.2667 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9554 3.7330 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9555 3.7704 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9556 -1.1252 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9557 4.0085 0.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9558 3.1808 1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9559 9 10 1 0 0 0 0
9560 10 11 1 0 0 0 0
9561 10 12 2 0 0 0 0
9562 11 13 1 0 0 0 0
9563 11 14 2 0 0 0 0
9564 13 15 1 0 0 0 0
9565 13 16 2 0 0 0 0
9566 14 17 1 0 0 0 0
9567 15 18 1 0 0 0 0
9568 15 19 2 0 0 0 0
9569 18 20 2 0 0 0 0
9570 18 21 1 0 0 0 0
9571 19 22 1 0 0 0 0
9572 19 23 1 0 0 0 0
9573 20 24 1 0 0 0 0
9574 4 5 1 0 0 0 0
9575 6 7 1 0 0 0 0
9576 16 17 1 0 0 0 0
9577 22 24 2 0 0 0 0
9578 2 25 1 1 0 0 0
9579 3 26 1 6 0 0 0
9580 5 27 1 1 0 0 0
9581 1 2 1 0 0 0 0
9582 1 3 1 0 0 0 0
9583 1 4 1 0 0 0 0
9584 2 5 1 0 0 0 0
9585 2 6 1 0 0 0 0
9586 3 7 1 0 0 0 0
9587 4 8 2 0 0 0 0
9588 5 9 1 6 0 0 0
9589 14 31 1 0 0 0 0
9590 7 30 1 0 0 0 0
9591 3 28 1 1 0 0 0
9592 7 29 1 0 0 0 0
9593 28 32 1 0 0 0 0
9594 28 33 2 0 0 0 0
9595 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
9596 M SAL 1 1 29
9597 M SBL 1 1 34
9598 M SMT 1 Me
9599 M SAL 2 3 28 32 33
9600 M SBL 2 1 33
9601 M SMT 2 COOH
9602 M SAL 3 1 30
9603 M SBL 3 1 32
9604 M SMT 3 Me
9605 M SAL 4 1 31
9606 M SBL 4 1 31
9607 M SMT 4 Me
9608 M END
9609 > <Name>
9610 Dicloxacillin
9611
9612 > <MolecularFormula>
9613 C19H17Cl2N3O5S
9614
9615 > <MolecularWeight>
9616 470.33
9617
9618 > <ExactMass>
9619 469.0266
9620
9621 > <HeavyAtoms>
9622 30
9623
9624 > <Rings>
9625 4
9626
9627 > <AromaticRings>
9628 2
9629
9630 > <MolecularVolume>
9631 370.78
9632
9633 > <RotatableBonds>
9634 4
9635
9636 > <HydrogenBondDonors>
9637 2
9638
9639 > <HydrogenBondAcceptors>
9640 8
9641
9642 > <SLogP>
9643 4.35
9644
9645 > <SMR>
9646 113.73
9647
9648 > <TPSA>
9649 112.74
9650
9651 > <Fsp3Carbons>
9652 0.37
9653
9654 > <Sp3Carbons>
9655 7
9656
9657 > <MolecularComplexity>
9658 78
9659
9660 $$$$
9661 Bekanamycin
9662 NPC 12051113412D
9663
9664 33 35 0 0 0 0 999 V2000
9665 0.9063 -0.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9666 0.0815 -0.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9667 1.6394 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9668 1.3205 -1.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9669 -0.3360 -1.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9670 -0.4481 0.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9671 2.3456 0.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9672 0.9063 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9673 2.1588 -1.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9674 -1.2491 -1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9675 0.0815 -1.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9676 3.1703 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9677 1.9348 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9678 -2.1995 -1.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9679 -0.4481 -2.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9680 3.5641 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9681 2.3218 2.3557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9682 1.1846 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9683 -2.6171 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9684 -2.6374 -1.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9685 3.1533 2.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9686 4.3516 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9687 1.6938 2.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9688 -3.4420 -0.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9689 -3.4420 -1.7786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9690 -2.4575 -2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9691 3.7304 2.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9692 4.7454 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9693 -3.8559 -1.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9694 -4.0156 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9695 -3.8357 -2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9696 -4.6434 -1.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9697 -3.6489 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9698 1 2 1 0 0 0 0
9699 1 3 1 1 0 0 0
9700 1 4 1 0 0 0 0
9701 2 5 1 0 0 0 0
9702 2 6 1 6 0 0 0
9703 7 3 1 6 0 0 0
9704 4 8 1 0 0 0 0
9705 4 9 1 6 0 0 0
9706 5 10 1 1 0 0 0
9707 5 11 1 0 0 0 0
9708 7 12 1 0 0 0 0
9709 7 13 1 0 0 0 0
9710 14 10 1 6 0 0 0
9711 11 15 1 6 0 0 0
9712 12 16 1 0 0 0 0
9713 13 17 1 0 0 0 0
9714 13 18 1 6 0 0 0
9715 14 19 1 0 0 0 0
9716 14 20 1 0 0 0 0
9717 16 21 1 0 0 0 0
9718 16 22 1 1 0 0 0
9719 17 23 1 1 0 0 0
9720 19 24 1 0 0 0 0
9721 20 25 1 0 0 0 0
9722 20 26 1 6 0 0 0
9723 21 27 1 6 0 0 0
9724 22 28 1 0 0 0 0
9725 24 29 1 0 0 0 0
9726 24 30 1 1 0 0 0
9727 25 31 1 1 0 0 0
9728 29 32 1 6 0 0 0
9729 30 33 1 0 0 0 0
9730 8 11 1 0 0 0 0
9731 17 21 1 0 0 0 0
9732 25 29 1 0 0 0 0
9733 M END
9734 > <Name>
9735 Bekanamycin
9736
9737 > <MolecularFormula>
9738 C18H36N4O11
9739
9740 > <MolecularWeight>
9741 484.50
9742
9743 > <ExactMass>
9744 484.2381
9745
9746 > <HeavyAtoms>
9747 33
9748
9749 > <Rings>
9750 3
9751
9752 > <AromaticRings>
9753 0
9754
9755 > <MolecularVolume>
9756 423.57
9757
9758 > <RotatableBonds>
9759 6
9760
9761 > <HydrogenBondDonors>
9762 11
9763
9764 > <HydrogenBondAcceptors>
9765 15
9766
9767 > <SLogP>
9768 -2.43
9769
9770 > <SMR>
9771 116.45
9772
9773 > <TPSA>
9774 286.75
9775
9776 > <Fsp3Carbons>
9777 1.00
9778
9779 > <Sp3Carbons>
9780 18
9781
9782 > <MolecularComplexity>
9783 49
9784
9785 $$$$
9786 Furazabol
9787 NPC 12051113412D
9788
9789 28 32 0 0 0 0 999 V2000
9790 -0.0174 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9791 0.7008 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9792 -0.7399 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9793 -0.0174 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9794 1.4212 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9795 0.7008 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9796 -0.7399 -1.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9797 -1.4451 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9798 -0.8151 0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9799 0.7008 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9800 1.4212 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9801 2.2025 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9802 -0.0174 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9803 -1.4451 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9804 -2.1633 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9805 2.2025 1.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9806 1.4212 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9807 2.6834 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9808 -2.1633 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9809 -2.9490 -0.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9810 3.0230 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9811 2.5420 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9812 -2.9490 -1.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9813 -3.4256 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9814 -0.0265 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9815 0.6514 0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9816 1.4427 -0.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9817 -0.7399 -2.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9818 1 2 1 0 0 0 0
9819 1 3 1 0 0 0 0
9820 1 4 1 0 0 0 0
9821 2 5 1 0 0 0 0
9822 2 6 1 0 0 0 0
9823 3 7 1 0 0 0 0
9824 3 8 1 0 0 0 0
9825 3 9 1 1 0 0 0
9826 4 10 1 0 0 0 0
9827 5 11 1 0 0 0 0
9828 5 12 1 0 0 0 0
9829 6 13 1 0 0 0 0
9830 7 14 1 0 0 0 0
9831 8 15 1 0 0 0 0
9832 11 16 1 0 0 0 0
9833 11 17 1 1 0 0 0
9834 12 18 1 0 0 0 0
9835 14 19 1 0 0 0 0
9836 15 20 2 0 0 0 0
9837 16 21 1 6 0 0 0
9838 16 22 1 1 0 0 0
9839 19 23 2 0 0 0 0
9840 20 24 1 0 0 0 0
9841 7 13 1 0 0 0 0
9842 10 11 1 0 0 0 0
9843 15 19 1 0 0 0 0
9844 16 18 1 0 0 0 0
9845 23 24 1 0 0 0 0
9846 1 25 1 6 0 0 0
9847 2 26 1 1 0 0 0
9848 5 27 1 6 0 0 0
9849 7 28 1 6 0 0 0
9850 M END
9851 > <Name>
9852 Furazabol
9853
9854 > <MolecularFormula>
9855 C20H30N2O2
9856
9857 > <MolecularWeight>
9858 330.46
9859
9860 > <ExactMass>
9861 330.2307
9862
9863 > <HeavyAtoms>
9864 24
9865
9866 > <Rings>
9867 5
9868
9869 > <AromaticRings>
9870 1
9871
9872 > <MolecularVolume>
9873 316.16
9874
9875 > <RotatableBonds>
9876 0
9877
9878 > <HydrogenBondDonors>
9879 1
9880
9881 > <HydrogenBondAcceptors>
9882 4
9883
9884 > <SLogP>
9885 4.06
9886
9887 > <SMR>
9888 90.72
9889
9890 > <TPSA>
9891 59.15
9892
9893 > <Fsp3Carbons>
9894 0.90
9895
9896 > <Sp3Carbons>
9897 18
9898
9899 > <MolecularComplexity>
9900 55
9901
9902 $$$$
9903 Kanamycin c
9904 NPC 12051113412D
9905
9906 33 35 0 0 1 0 999 V2000
9907 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9908 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9909 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9910 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9911 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9912 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9913 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9914 -1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9915 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9916 -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9917 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9918 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9919 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9920 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9921 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9922 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9923 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9924 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9925 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9926 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9927 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9928 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9929 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9930 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9931 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9932 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9933 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9934 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9935 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9936 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9937 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9938 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9939 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9940 2 1 1 6 0 0 0
9941 2 3 1 0 0 0 0
9942 3 4 1 0 0 0 0
9943 4 5 1 6 0 0 0
9944 4 6 1 0 0 0 0
9945 6 7 1 1 0 0 0
9946 8 7 1 6 0 0 0
9947 8 9 1 0 0 0 0
9948 9 10 1 0 0 0 0
9949 10 11 1 1 0 0 0
9950 11 12 1 0 0 0 0
9951 10 13 1 0 0 0 0
9952 13 14 1 6 0 0 0
9953 13 15 1 0 0 0 0
9954 15 16 1 1 0 0 0
9955 15 17 1 0 0 0 0
9956 8 17 1 0 0 0 0
9957 17 18 1 6 0 0 0
9958 6 19 1 0 0 0 0
9959 19 20 1 6 0 0 0
9960 19 21 1 0 0 0 0
9961 2 21 1 0 0 0 0
9962 21 22 1 1 0 0 0
9963 23 22 1 1 0 0 0
9964 23 24 1 0 0 0 0
9965 24 25 1 0 0 0 0
9966 25 26 1 6 0 0 0
9967 26 27 1 0 0 0 0
9968 25 28 1 0 0 0 0
9969 28 29 1 1 0 0 0
9970 28 30 1 0 0 0 0
9971 30 31 1 6 0 0 0
9972 30 32 1 0 0 0 0
9973 23 32 1 0 0 0 0
9974 32 33 1 1 0 0 0
9975 M END
9976 > <Name>
9977 Kanamycin c
9978
9979 > <MolecularFormula>
9980 C18H36N4O11
9981
9982 > <MolecularWeight>
9983 484.50
9984
9985 > <ExactMass>
9986 484.2381
9987
9988 > <HeavyAtoms>
9989 33
9990
9991 > <Rings>
9992 3
9993
9994 > <AromaticRings>
9995 0
9996
9997 > <MolecularVolume>
9998 423.57
9999
10000 > <RotatableBonds>
10001 6
10002
10003 > <HydrogenBondDonors>
10004 11
10005
10006 > <HydrogenBondAcceptors>
10007 15
10008
10009 > <SLogP>
10010 -2.43
10011
10012 > <SMR>
10013 116.45
10014
10015 > <TPSA>
10016 286.75
10017
10018 > <Fsp3Carbons>
10019 1.00
10020
10021 > <Sp3Carbons>
10022 18
10023
10024 > <MolecularComplexity>
10025 48
10026
10027 $$$$
10028 Fumagillin
10029 NPC 12051113412D
10030
10031 33 35 0 0 1 0 999 V2000
10032 1.9520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10033 2.3645 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10034 1.9520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10035 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10036 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10037 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10038 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10039 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10040 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10041 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10042 0.7145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10043 1.3465 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10044 -0.0608 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10045 0.0825 2.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10046 -0.1997 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10047 -1.0121 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10048 -1.2943 4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10049 -2.1068 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10050 -0.7640 4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10051 3.1895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10052 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10053 3.1895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10054 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10055 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10056 5.6645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10057 6.0770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10058 6.9020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10059 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10060 8.1395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10061 8.5520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10062 9.3770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10063 9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10064 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10065 1 2 1 0 0 0 0
10066 3 2 1 6 0 0 0
10067 3 4 1 0 0 0 0
10068 4 5 1 0 0 0 0
10069 5 6 1 0 0 0 0
10070 6 7 1 0 0 0 0
10071 7 8 1 0 0 0 0
10072 8 9 1 0 0 0 0
10073 7 9 1 1 0 0 0
10074 7 10 1 0 0 0 0
10075 3 10 1 0 0 0 0
10076 11 10 1 1 0 0 0
10077 11 12 1 6 0 0 0
10078 11 13 1 0 0 0 0
10079 13 14 1 0 0 0 0
10080 11 14 1 0 0 0 0
10081 14 15 1 6 0 0 0
10082 15 16 1 0 0 0 0
10083 16 17 2 0 0 0 0
10084 17 18 1 0 0 0 0
10085 17 19 1 0 0 0 0
10086 4 20 1 6 0 0 0
10087 20 21 1 0 0 0 0
10088 21 22 2 0 0 0 0
10089 21 23 1 0 0 0 0
10090 23 24 2 0 0 0 0
10091 24 25 1 0 0 0 0
10092 25 26 2 0 0 0 0
10093 26 27 1 0 0 0 0
10094 27 28 2 0 0 0 0
10095 28 29 1 0 0 0 0
10096 29 30 2 0 0 0 0
10097 30 31 1 0 0 0 0
10098 31 32 1 0 0 0 0
10099 31 33 2 0 0 0 0
10100 M END
10101 > <Name>
10102 Fumagillin
10103
10104 > <MolecularFormula>
10105 C26H34O7
10106
10107 > <MolecularWeight>
10108 458.54
10109
10110 > <ExactMass>
10111 458.2305
10112
10113 > <HeavyAtoms>
10114 33
10115
10116 > <Rings>
10117 3
10118
10119 > <AromaticRings>
10120 0
10121
10122 > <MolecularVolume>
10123 464.33
10124
10125 > <RotatableBonds>
10126 11
10127
10128 > <HydrogenBondDonors>
10129 1
10130
10131 > <HydrogenBondAcceptors>
10132 7
10133
10134 > <SLogP>
10135 5.63
10136
10137 > <SMR>
10138 126.66
10139
10140 > <TPSA>
10141 97.89
10142
10143 > <Fsp3Carbons>
10144 0.54
10145
10146 > <Sp3Carbons>
10147 14
10148
10149 > <MolecularComplexity>
10150 49
10151
10152 $$$$
10153 Fluprednisolone
10154 NPC 12051113412D
10155
10156 30 33 0 0 0 0 999 V2000
10157 0.2040 -0.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10158 0.9095 -0.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10159 -0.5048 -0.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10160 0.2040 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10161 0.8992 0.6467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10162 1.7119 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10163 -1.2139 -0.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10164 -0.5048 0.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10165 -0.4565 -1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10166 1.6704 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10167 0.1591 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10168 0.7228 1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10169 2.1649 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10170 -1.2139 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10171 -1.9401 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10172 -1.4456 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10173 -1.0686 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10174 -0.4565 -2.7425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10175 1.6462 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10176 2.4347 1.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10177 -1.9090 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10178 -2.6284 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10179 2.4278 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10180 0.9234 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10181 -2.6284 -1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10182 3.2301 1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10183 -3.3407 -1.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10184 0.1798 0.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10185 1.2451 -0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10186 -0.4669 -1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10187 1 2 1 0 0 0 0
10188 1 3 1 0 0 0 0
10189 1 4 1 0 0 0 0
10190 2 5 1 0 0 0 0
10191 2 6 1 0 0 0 0
10192 3 7 1 0 0 0 0
10193 3 8 1 0 0 0 0
10194 4 9 1 0 0 0 0
10195 5 10 1 0 0 0 0
10196 5 11 1 0 0 0 0
10197 5 12 1 1 0 0 0
10198 6 13 1 0 0 0 0
10199 7 14 1 0 0 0 0
10200 7 15 1 0 0 0 0
10201 7 16 1 1 0 0 0
10202 8 17 1 1 0 0 0
10203 9 18 1 6 0 0 0
10204 10 19 1 1 0 0 0
10205 10 20 1 6 0 0 0
10206 14 21 2 0 0 0 0
10207 15 22 2 0 0 0 0
10208 19 23 1 0 0 0 0
10209 19 24 2 0 0 0 0
10210 21 25 1 0 0 0 0
10211 23 26 1 0 0 0 0
10212 25 27 2 0 0 0 0
10213 8 11 1 0 0 0 0
10214 9 14 1 0 0 0 0
10215 10 13 1 0 0 0 0
10216 22 25 1 0 0 0 0
10217 1 28 1 1 0 0 0
10218 2 29 1 6 0 0 0
10219 3 30 1 6 0 0 0
10220 M END
10221 > <Name>
10222 Fluprednisolone
10223
10224 > <MolecularFormula>
10225 C21H27FO5
10226
10227 > <MolecularWeight>
10228 378.43
10229
10230 > <ExactMass>
10231 378.1843
10232
10233 > <HeavyAtoms>
10234 27
10235
10236 > <Rings>
10237 4
10238
10239 > <AromaticRings>
10240 0
10241
10242 > <MolecularVolume>
10243 361.88
10244
10245 > <RotatableBonds>
10246 2
10247
10248 > <HydrogenBondDonors>
10249 3
10250
10251 > <HydrogenBondAcceptors>
10252 5
10253
10254 > <SLogP>
10255 2.65
10256
10257 > <SMR>
10258 97.35
10259
10260 > <TPSA>
10261 94.83
10262
10263 > <Fsp3Carbons>
10264 0.71
10265
10266 > <Sp3Carbons>
10267 15
10268
10269 > <MolecularComplexity>
10270 52
10271
10272 $$$$
10273 Etisomicin
10274 NPC 12051113412D
10275
10276 32 34 0 0 0 0 999 V2000
10277 6.7428 -1.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10278 7.4449 -2.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10279 6.7428 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10280 4.5866 -0.7603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10281 5.2971 -1.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10282 3.8637 -1.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10283 6.0116 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10284 7.4449 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10285 6.7303 -3.6643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10286 3.8512 -1.9900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10287 6.0116 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10288 8.1678 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10289 7.4449 -0.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10290 5.2888 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10291 8.1678 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10292 5.3012 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10293 4.5783 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10294 5.3012 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10295 6.7303 -4.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10296 6.0199 -4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10297 3.1450 -0.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10298 4.5991 0.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10299 6.0199 -2.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10300 7.4449 0.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10301 8.8783 -2.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10302 3.8429 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10303 7.4449 -4.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10304 3.8803 -3.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10305 3.0121 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10306 4.5908 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10307 2.4221 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10308 1.7116 -0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10309 2 3 1 0 0 0 0
10310 3 1 1 0 0 0 0
10311 4 5 1 0 0 0 0
10312 5 7 1 6 0 0 0
10313 6 4 1 0 0 0 0
10314 1 7 1 1 0 0 0
10315 2 8 1 1 0 0 0
10316 9 8 1 6 0 0 0
10317 10 17 1 0 0 0 0
10318 11 9 1 0 0 0 0
10319 12 15 1 0 0 0 0
10320 13 1 1 0 0 0 0
10321 14 5 1 0 0 0 0
10322 15 13 1 0 0 0 0
10323 16 11 1 0 0 0 0
10324 17 14 1 0 0 0 0
10325 18 20 1 0 0 0 0
10326 19 9 1 0 0 0 0
10327 20 19 1 0 0 0 0
10328 6 21 1 1 0 0 0
10329 4 22 1 6 0 0 0
10330 3 23 1 6 0 0 0
10331 13 24 1 6 0 0 0
10332 12 25 1 6 0 0 0
10333 10 26 1 1 0 0 0
10334 19 27 1 6 0 0 0
10335 28 30 1 0 0 0 0
10336 29 10 1 0 0 0 0
10337 30 16 1 0 0 0 0
10338 31 21 1 0 0 0 0
10339 32 31 1 0 0 0 0
10340 2 12 1 0 0 0 0
10341 6 10 1 0 0 0 0
10342 16 18 2 0 0 0 0
10343 M END
10344 > <Name>
10345 Etisomicin
10346
10347 > <MolecularFormula>
10348 C20H39N5O7
10349
10350 > <MolecularWeight>
10351 461.55
10352
10353 > <ExactMass>
10354 461.2849
10355
10356 > <HeavyAtoms>
10357 32
10358
10359 > <Rings>
10360 3
10361
10362 > <AromaticRings>
10363 0
10364
10365 > <MolecularVolume>
10366 431.37
10367
10368 > <RotatableBonds>
10369 7
10370
10371 > <HydrogenBondDonors>
10372 8
10373
10374 > <HydrogenBondAcceptors>
10375 12
10376
10377 > <SLogP>
10378 0.54
10379
10380 > <SMR>
10381 121.86
10382
10383 > <TPSA>
10384 217.86
10385
10386 > <Fsp3Carbons>
10387 0.90
10388
10389 > <Sp3Carbons>
10390 18
10391
10392 > <MolecularComplexity>
10393 62
10394
10395 $$$$
10396 Lisuride
10397 NPC 12051113412D
10398
10399 25 28 0 0 1 0 999 V2000
10400 3.5439 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10401 2.8901 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10402 2.8051 -0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10403 3.5816 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10404 4.3159 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10405 2.1607 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10406 2.1540 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10407 1.4395 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10408 0.7115 -0.0256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10409 0.7477 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10410 0.0525 1.2409 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
10411 0.0648 2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10412 -0.6819 0.8601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10413 -1.3872 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10414 -2.1207 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10415 -2.9194 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10416 -3.3830 0.4541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10417 -2.8726 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10418 -2.9616 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10419 -2.2949 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10420 -1.5388 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10421 -1.4498 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10422 -0.7164 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10423 -0.0199 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10424 -2.1207 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10425 1 2 1 0 0 0 0
10426 2 3 1 0 0 0 0
10427 3 4 1 0 0 0 0
10428 4 5 1 0 0 0 0
10429 3 6 1 0 0 0 0
10430 6 7 2 0 0 0 0
10431 6 8 1 0 0 0 0
10432 9 8 1 1 0 0 0
10433 9 10 1 0 0 0 0
10434 10 11 1 0 0 0 0
10435 11 12 1 0 0 0 0
10436 13 11 1 1 0 0 0
10437 13 14 1 0 0 0 0
10438 14 15 1 0 0 0 0
10439 15 16 2 0 0 0 0
10440 16 17 1 0 0 0 0
10441 17 18 1 0 0 0 0
10442 18 19 1 0 0 0 0
10443 19 20 2 0 0 0 0
10444 20 21 1 0 0 0 0
10445 21 22 2 0 0 0 0
10446 22 23 1 0 0 0 0
10447 13 23 1 0 0 0 0
10448 23 24 2 0 0 0 0
10449 9 24 1 0 0 0 0
10450 22 25 1 0 0 0 0
10451 15 25 1 0 0 0 0
10452 18 25 2 0 0 0 0
10453 M END
10454 > <Name>
10455 Lisuride
10456
10457 > <MolecularFormula>
10458 C20H26N4O
10459
10460 > <MolecularWeight>
10461 338.45
10462
10463 > <ExactMass>
10464 338.2107
10465
10466 > <HeavyAtoms>
10467 25
10468
10469 > <Rings>
10470 4
10471
10472 > <AromaticRings>
10473 2
10474
10475 > <MolecularVolume>
10476 320.27
10477
10478 > <RotatableBonds>
10479 5
10480
10481 > <HydrogenBondDonors>
10482 2
10483
10484 > <HydrogenBondAcceptors>
10485 5
10486
10487 > <SLogP>
10488 4.11
10489
10490 > <SMR>
10491 104.06
10492
10493 > <TPSA>
10494 51.37
10495
10496 > <Fsp3Carbons>
10497 0.45
10498
10499 > <Sp3Carbons>
10500 9
10501
10502 > <MolecularComplexity>
10503 65
10504
10505 $$$$
10506 Cilengitide
10507 NPC 12051113412D
10508
10509 42 43 0 0 0 0 999 V2000
10510 -0.6229 -3.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10511 -1.7424 -3.3339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10512 -3.6288 -3.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10513 -2.7589 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10514 -2.1798 -4.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10515 -3.0505 -4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10516 -1.8263 -4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10517 1.5702 -2.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10518 1.4884 -3.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10519 0.4723 -4.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10520 0.4080 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10521 2.5869 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10522 -0.4189 -2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10523 -1.8691 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10524 -1.9310 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10525 -2.6773 2.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10526 -1.1203 2.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10527 -3.3177 -1.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10528 -2.5301 -0.8892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10529 -2.0320 -1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10530 -1.9928 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10531 -2.5714 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10532 -2.1575 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10533 -2.5790 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10534 -1.3077 -0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10535 -0.5408 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10536 0.1404 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10537 0.1830 -0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10538 0.8854 -1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10539 1.6730 -0.7871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10540 3.0799 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10541 2.2119 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10542 1.6871 -0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10543 2.0876 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10544 1.8598 0.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10545 2.8472 0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10546 3.2611 -4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10547 3.2610 -4.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10548 3.8692 -3.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10549 4.4456 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10550 4.4319 -4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10551 3.8356 -5.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10552 19 22 1 1 0 0 0
10553 2 4 1 0 0 0 0
10554 8 9 1 0 0 0 0
10555 9 11 1 0 0 0 0
10556 22 23 1 0 0 0 0
10557 11 10 2 0 0 0 0
10558 23 24 1 0 0 0 0
10559 24 14 1 0 0 0 0
10560 9 12 1 6 0 0 0
10561 4 3 2 0 0 0 0
10562 2 5 1 1 0 0 0
10563 25 26 1 0 0 0 0
10564 26 28 1 0 0 0 0
10565 28 27 2 0 0 0 0
10566 32 8 1 0 0 0 0
10567 1 13 1 0 0 0 0
10568 11 1 1 0 0 0 0
10569 29 30 1 0 0 0 0
10570 30 32 1 0 0 0 0
10571 32 31 2 0 0 0 0
10572 30 33 1 1 0 0 0
10573 14 15 1 0 0 0 0
10574 5 6 1 0 0 0 0
10575 15 16 1 0 0 0 0
10576 33 34 1 0 0 0 0
10577 21 25 1 0 0 0 0
10578 34 35 2 0 0 0 0
10579 15 17 2 0 0 0 0
10580 34 36 1 0 0 0 0
10581 18 4 1 0 0 0 0
10582 5 7 1 0 0 0 0
10583 28 29 1 0 0 0 0
10584 37 38 2 0 0 0 0
10585 1 2 1 0 0 0 0
10586 38 39 1 0 0 0 0
10587 18 19 1 0 0 0 0
10588 39 40 2 0 0 0 0
10589 19 21 1 0 0 0 0
10590 40 41 1 0 0 0 0
10591 21 20 2 0 0 0 0
10592 41 42 2 0 0 0 0
10593 42 37 1 0 0 0 0
10594 12 38 1 0 0 0 0
10595 M END
10596 > <Name>
10597 Cilengitide
10598
10599 > <MolecularFormula>
10600 C27H40N8O7
10601
10602 > <MolecularWeight>
10603 588.66
10604
10605 > <ExactMass>
10606 588.3020
10607
10608 > <HeavyAtoms>
10609 42
10610
10611 > <Rings>
10612 2
10613
10614 > <AromaticRings>
10615 1
10616
10617 > <MolecularVolume>
10618 563.17
10619
10620 > <RotatableBonds>
10621 10
10622
10623 > <HydrogenBondDonors>
10624 8
10625
10626 > <HydrogenBondAcceptors>
10627 15
10628
10629 > <SLogP>
10630 -0.25
10631
10632 > <SMR>
10633 154.78
10634
10635 > <TPSA>
10636 235.91
10637
10638 > <Fsp3Carbons>
10639 0.52
10640
10641 > <Sp3Carbons>
10642 14
10643
10644 > <MolecularComplexity>
10645 68
10646
10647 $$$$
10648 Acitretin
10649 NPC 12051113412D
10650
10651 24 24 0 0 0 0 999 V2000
10652 1.0592 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10653 0.3408 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10654 1.0322 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10655 1.7782 1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10656 -0.3973 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10657 0.3486 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10658 0.3114 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10659 1.7521 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10660 2.4956 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10661 -0.4074 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10662 -1.1042 1.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10663 3.2125 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10664 -1.1269 -0.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10665 3.9159 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10666 3.2207 2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10667 -1.1535 -1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10668 4.6524 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10669 5.3702 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10670 6.0821 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10671 6.8035 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10672 6.0983 2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10673 7.5360 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10674 7.5615 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10675 8.2330 0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10676 1 2 2 0 0 0 0
10677 1 3 1 0 0 0 0
10678 1 4 1 0 0 0 0
10679 2 5 1 0 0 0 0
10680 2 6 1 0 0 0 0
10681 3 7 2 0 0 0 0
10682 3 8 1 0 0 0 0
10683 4 9 2 0 0 0 0
10684 5 10 2 0 0 0 0
10685 5 11 1 0 0 0 0
10686 9 12 1 0 0 0 0
10687 10 13 1 0 0 0 0
10688 12 14 2 0 0 0 0
10689 12 15 1 0 0 0 0
10690 13 16 1 0 0 0 0
10691 14 17 1 0 0 0 0
10692 17 18 2 0 0 0 0
10693 18 19 1 0 0 0 0
10694 19 20 2 0 0 0 0
10695 19 21 1 0 0 0 0
10696 20 22 1 0 0 0 0
10697 22 23 2 0 0 0 0
10698 22 24 1 0 0 0 0
10699 7 10 1 0 0 0 0
10700 M END
10701 > <Name>
10702 Acitretin
10703
10704 > <MolecularFormula>
10705 C21H26O3
10706
10707 > <MolecularWeight>
10708 326.43
10709
10710 > <ExactMass>
10711 326.1882
10712
10713 > <HeavyAtoms>
10714 24
10715
10716 > <Rings>
10717 1
10718
10719 > <AromaticRings>
10720 1
10721
10722 > <MolecularVolume>
10723 353.85
10724
10725 > <RotatableBonds>
10726 6
10727
10728 > <HydrogenBondDonors>
10729 1
10730
10731 > <HydrogenBondAcceptors>
10732 3
10733
10734 > <SLogP>
10735 5.17
10736
10737 > <SMR>
10738 100.53
10739
10740 > <TPSA>
10741 46.53
10742
10743 > <Fsp3Carbons>
10744 0.29
10745
10746 > <Sp3Carbons>
10747 6
10748
10749 > <MolecularComplexity>
10750 36
10751
10752 $$$$
10753 Drospirenone
10754 NPC 12051113412D
10755
10756 30 36 0 0 0 0 999 V2000
10757 0.9630 -2.2199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10758 1.6307 -1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10759 1.3763 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10760 0.5478 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10761 0.2964 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10762 -3.3082 -3.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10763 -3.3082 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10764 -2.5952 -5.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10765 -2.5952 -3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10766 -1.8824 -3.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10767 -1.8814 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10768 -1.1715 -3.4551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10769 -0.4571 -3.8678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10770 -0.4584 -2.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10771 -1.1753 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10772 0.2561 -2.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10773 0.2546 -3.4538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10774 -0.4540 -4.6954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10775 -1.1702 -5.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10776 -0.4541 -5.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10777 1.6727 -2.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10778 1.6737 -3.4537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10779 2.3815 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10780 -4.0256 -5.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10781 1.7813 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10782 -1.8898 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10783 -0.4631 -3.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10784 0.9679 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10785 -1.1764 -4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10786 0.2503 -4.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10787 2 3 1 0 0 0 0
10788 12 15 1 0 0 0 0
10789 13 17 1 0 0 0 0
10790 16 14 1 0 0 0 0
10791 14 15 1 0 0 0 0
10792 16 17 1 0 0 0 0
10793 3 4 1 0 0 0 0
10794 6 9 1 0 0 0 0
10795 21 1 1 0 0 0 0
10796 1 16 1 0 0 0 0
10797 17 22 1 0 0 0 0
10798 19 18 1 0 0 0 0
10799 19 20 1 1 0 0 0
10800 18 20 1 1 0 0 0
10801 7 8 1 0 0 0 0
10802 8 11 2 0 0 0 0
10803 10 9 1 0 0 0 0
10804 22 21 1 0 0 0 0
10805 22 23 1 1 0 0 0
10806 21 23 1 1 0 0 0
10807 10 11 1 0 0 0 0
10808 4 5 1 0 0 0 0
10809 1 5 1 6 0 0 0
10810 10 12 1 0 0 0 0
10811 7 24 2 0 0 0 0
10812 11 19 1 0 0 0 0
10813 3 25 2 0 0 0 0
10814 18 13 1 0 0 0 0
10815 10 26 1 1 0 0 0
10816 12 13 1 0 0 0 0
10817 13 27 1 1 0 0 0
10818 6 7 1 0 0 0 0
10819 16 28 1 1 0 0 0
10820 1 2 1 1 0 0 0
10821 12 29 1 6 0 0 0
10822 17 30 1 6 0 0 0
10823 M END
10824 > <Name>
10825 Drospirenone
10826
10827 > <MolecularFormula>
10828 C24H30O3
10829
10830 > <MolecularWeight>
10831 366.49
10832
10833 > <ExactMass>
10834 366.2195
10835
10836 > <HeavyAtoms>
10837 27
10838
10839 > <Rings>
10840 7
10841
10842 > <AromaticRings>
10843 0
10844
10845 > <MolecularVolume>
10846 355.69
10847
10848 > <RotatableBonds>
10849 0
10850
10851 > <HydrogenBondDonors>
10852 0
10853
10854 > <HydrogenBondAcceptors>
10855 3
10856
10857 > <SLogP>
10858 4.59
10859
10860 > <SMR>
10861 100.01
10862
10863 > <TPSA>
10864 45.44
10865
10866 > <Fsp3Carbons>
10867 0.83
10868
10869 > <Sp3Carbons>
10870 20
10871
10872 > <MolecularComplexity>
10873 41
10874
10875 $$$$
10876 Estrofurate
10877 NPC 12051113412D
10878
10879 30 34 0 0 0 0 999 V2000
10880 2.1126 1.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10881 1.2898 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10882 1.0268 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10883 1.6902 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10884 2.3577 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10885 -2.5947 -2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10886 -2.5959 -3.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10887 -1.8830 -3.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10888 -1.8848 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10889 -1.1712 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10890 -1.1678 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10891 -0.4544 -3.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10892 0.2601 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10893 -0.4612 -1.9220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10894 0.2561 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10895 0.2582 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10896 -0.4633 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10897 0.9755 -1.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10898 0.9680 -1.9285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10899 2.4005 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10900 2.4080 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10901 1.6933 -0.6857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10902 -3.3123 -3.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10903 -4.0272 -3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10904 -4.7420 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10905 -4.0314 -2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10906 2.4021 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10907 0.9683 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10908 0.9600 -2.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10909 -0.4655 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10910 6 7 2 0 0 0 0
10911 2 3 2 0 0 0 0
10912 7 8 1 0 0 0 0
10913 8 11 2 0 0 0 0
10914 14 17 1 0 0 0 0
10915 15 19 1 0 0 0 0
10916 18 16 1 0 0 0 0
10917 16 17 1 0 0 0 0
10918 18 19 1 0 0 0 0
10919 3 4 1 0 0 0 0
10920 10 9 2 0 0 0 0
10921 9 6 1 0 0 0 0
10922 10 11 1 0 0 0 0
10923 4 5 2 0 0 0 0
10924 20 21 1 0 0 0 0
10925 21 22 1 0 0 0 0
10926 22 18 1 0 0 0 0
10927 19 20 1 0 0 0 0
10928 5 1 1 0 0 0 0
10929 7 23 1 0 0 0 0
10930 1 2 1 0 0 0 0
10931 23 24 1 0 0 0 0
10932 24 25 1 0 0 0 0
10933 10 14 1 0 0 0 0
10934 24 26 2 0 0 0 0
10935 22 4 1 6 0 0 0
10936 11 12 1 0 0 0 0
10937 22 27 1 1 0 0 0
10938 12 13 1 0 0 0 0
10939 18 28 1 1 0 0 0
10940 13 15 2 0 0 0 0
10941 19 29 1 6 0 0 0
10942 14 15 1 0 0 0 0
10943 14 30 1 6 0 0 0
10944 M END
10945 > <Name>
10946 Estrofurate
10947
10948 > <MolecularFormula>
10949 C24H26O4
10950
10951 > <MolecularWeight>
10952 378.46
10953
10954 > <ExactMass>
10955 378.1831
10956
10957 > <HeavyAtoms>
10958 28
10959
10960 > <Rings>
10961 5
10962
10963 > <AromaticRings>
10964 2
10965
10966 > <MolecularVolume>
10967 356.84
10968
10969 > <RotatableBonds>
10970 3
10971
10972 > <HydrogenBondDonors>
10973 1
10974
10975 > <HydrogenBondAcceptors>
10976 4
10977
10978 > <SLogP>
10979 4.87
10980
10981 > <SMR>
10982 104.95
10983
10984 > <TPSA>
10985 59.67
10986
10987 > <Fsp3Carbons>
10988 0.46
10989
10990 > <Sp3Carbons>
10991 11
10992
10993 > <MolecularComplexity>
10994 51
10995
10996 $$$$
10997 Levocabastine
10998 NPC 12051113412D
10999
11000 32 35 0 0 0 0 999 V2000
11001 6.6901 -1.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11002 7.2225 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11003 6.3006 -1.1803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11004 6.3258 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11005 7.4508 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11006 7.9790 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11007 6.7616 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11008 5.4257 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11009 6.7189 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11010 5.4797 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11011 7.8648 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11012 8.3257 -1.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11013 8.4400 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11014 7.1755 -3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11015 5.0406 -1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11016 8.0399 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11017 4.3085 -1.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11018 3.9085 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11019 3.8902 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11020 3.1050 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11021 3.0652 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11022 2.6694 -1.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11023 2.0404 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11024 1.9192 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11025 2.5014 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11026 1.2516 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11027 0.9658 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11028 1.9836 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11029 0.7333 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11030 1.2194 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11031 0.7158 -4.5839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11032 4.7698 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11033 1 2 1 1 0 0 0
11034 1 3 1 0 0 0 0
11035 1 4 1 0 0 0 0
11036 1 5 1 6 0 0 0
11037 2 6 2 0 0 0 0
11038 2 7 1 0 0 0 0
11039 3 8 1 0 0 0 0
11040 3 9 1 1 0 0 0
11041 4 10 1 0 0 0 0
11042 5 11 1 0 0 0 0
11043 5 12 2 0 0 0 0
11044 6 13 1 0 0 0 0
11045 7 14 2 0 0 0 0
11046 8 15 1 0 0 0 0
11047 13 16 2 0 0 0 0
11048 15 17 1 0 0 0 0
11049 17 18 1 0 0 0 0
11050 17 19 1 0 0 0 0
11051 18 20 1 0 0 0 0
11052 19 21 1 0 0 0 0
11053 20 22 1 0 0 0 0
11054 22 23 1 6 0 0 0
11055 22 24 1 1 0 0 0
11056 23 25 2 0 0 0 0
11057 23 26 1 0 0 0 0
11058 24 27 3 0 0 0 0
11059 25 28 1 0 0 0 0
11060 26 29 2 0 0 0 0
11061 28 30 2 0 0 0 0
11062 30 31 1 0 0 0 0
11063 10 15 1 0 0 0 0
11064 14 16 1 0 0 0 0
11065 21 22 1 0 0 0 0
11066 29 30 1 0 0 0 0
11067 17 32 1 6 0 0 0
11068 M END
11069 > <Name>
11070 Levocabastine
11071
11072 > <MolecularFormula>
11073 C26H29FN2O2
11074
11075 > <MolecularWeight>
11076 420.52
11077
11078 > <ExactMass>
11079 420.2213
11080
11081 > <HeavyAtoms>
11082 31
11083
11084 > <Rings>
11085 4
11086
11087 > <AromaticRings>
11088 2
11089
11090 > <MolecularVolume>
11091 409.01
11092
11093 > <RotatableBonds>
11094 4
11095
11096 > <HydrogenBondDonors>
11097 1
11098
11099 > <HydrogenBondAcceptors>
11100 4
11101
11102 > <SLogP>
11103 5.75
11104
11105 > <SMR>
11106 118.55
11107
11108 > <TPSA>
11109 64.33
11110
11111 > <Fsp3Carbons>
11112 0.46
11113
11114 > <Sp3Carbons>
11115 12
11116
11117 > <MolecularComplexity>
11118 60
11119
11120 $$$$
11121 Nivacortol
11122 NPC 12051113412D
11123
11124 35 40 0 0 0 0 999 V2000
11125 1.3690 0.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11126 0.6564 0.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11127 2.0887 0.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11128 1.3690 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11129 -0.0492 0.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11130 0.6564 1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11131 2.0887 1.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11132 2.8715 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11133 0.6564 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11134 -0.0492 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11135 -0.7688 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11136 -0.0492 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11137 1.3690 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11138 2.8715 1.7622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11139 2.0571 2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11140 3.3524 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11141 -0.7688 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11142 -1.4814 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11143 2.8645 2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11144 3.8825 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11145 -1.4814 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11146 -2.2712 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11147 3.7351 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11148 -2.2712 -0.7899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11149 -2.7452 -0.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11150 -2.5240 -1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11151 -1.9694 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11152 -3.3279 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11153 -2.2256 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11154 -3.5806 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11155 -3.0330 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11156 -3.2892 -3.9141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11157 0.6634 -0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11158 2.1308 0.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11159 1.3690 1.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11160 1 2 1 0 0 0 0
11161 1 3 1 0 0 0 0
11162 1 4 1 0 0 0 0
11163 2 5 1 0 0 0 0
11164 2 6 1 0 0 0 0
11165 3 7 1 0 0 0 0
11166 3 8 1 0 0 0 0
11167 4 9 1 0 0 0 0
11168 5 10 1 0 0 0 0
11169 5 11 1 0 0 0 0
11170 5 12 1 1 0 0 0
11171 6 13 1 0 0 0 0
11172 7 14 1 0 0 0 0
11173 7 15 1 1 0 0 0
11174 8 16 1 0 0 0 0
11175 10 17 2 0 0 0 0
11176 11 18 1 0 0 0 0
11177 14 19 1 6 0 0 0
11178 14 20 1 1 0 0 0
11179 17 21 1 0 0 0 0
11180 18 22 1 0 0 0 0
11181 19 23 3 0 0 0 0
11182 21 24 1 0 0 0 0
11183 22 25 2 0 0 0 0
11184 24 26 1 0 0 0 0
11185 26 27 2 0 0 0 0
11186 26 28 1 0 0 0 0
11187 27 29 1 0 0 0 0
11188 28 30 2 0 0 0 0
11189 29 31 2 0 0 0 0
11190 31 32 1 0 0 0 0
11191 7 13 1 0 0 0 0
11192 9 10 1 0 0 0 0
11193 14 16 1 0 0 0 0
11194 18 21 2 0 0 0 0
11195 24 25 1 0 0 0 0
11196 30 31 1 0 0 0 0
11197 2 33 1 6 0 0 0
11198 3 34 1 6 0 0 0
11199 1 35 1 1 0 0 0
11200 M END
11201 > <Name>
11202 Nivacortol
11203
11204 > <MolecularFormula>
11205 C28H31FN2O
11206
11207 > <MolecularWeight>
11208 430.56
11209
11210 > <ExactMass>
11211 430.2420
11212
11213 > <HeavyAtoms>
11214 32
11215
11216 > <Rings>
11217 6
11218
11219 > <AromaticRings>
11220 2
11221
11222 > <MolecularVolume>
11223 412.74
11224
11225 > <RotatableBonds>
11226 1
11227
11228 > <HydrogenBondDonors>
11229 1
11230
11231 > <HydrogenBondAcceptors>
11232 3
11233
11234 > <SLogP>
11235 5.84
11236
11237 > <SMR>
11238 123.88
11239
11240 > <TPSA>
11241 38.05
11242
11243 > <Fsp3Carbons>
11244 0.54
11245
11246 > <Sp3Carbons>
11247 15
11248
11249 > <MolecularComplexity>
11250 68
11251
11252 $$$$
11253 Deserpidine
11254 NPC 12051113412D
11255
11256 45 50 0 0 0 0 999 V2000
11257 -1.7471 1.3341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11258 -2.4887 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11259 -1.0245 1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11260 -1.7012 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11261 -2.4773 2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11262 -3.2418 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11263 -0.3135 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11264 -1.0627 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11265 -0.9787 0.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11266 -3.2801 2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11267 -1.7891 3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11268 -3.7426 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11269 -0.2867 0.5430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11270 -0.9710 -0.6805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11271 -3.6395 3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11272 -4.5722 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11273 0.4052 0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11274 -0.2600 -1.0627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11275 -1.6744 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11276 -4.4613 3.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11277 -4.9277 2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11278 0.4167 -0.6385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11279 -0.2484 -1.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11280 -1.6592 -1.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11281 -2.3971 -0.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11282 1.1507 -1.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11283 0.4320 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11284 -2.3665 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11285 1.8465 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11286 2.5690 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11287 1.8351 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11288 3.2877 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11289 2.5919 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11290 4.0178 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11291 3.3145 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11292 4.0331 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11293 4.7022 -0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11294 3.3680 -3.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11295 4.7557 -2.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11296 4.7175 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11297 2.4849 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11298 5.3941 -2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11299 -1.7471 2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11300 -1.0092 0.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11301 -0.2867 -0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11302 1 2 1 0 0 0 0
11303 1 3 1 0 0 0 0
11304 1 4 1 0 0 0 0
11305 2 5 2 0 0 0 0
11306 2 6 1 0 0 0 0
11307 3 7 1 0 0 0 0
11308 3 8 1 0 0 0 0
11309 4 9 1 0 0 0 0
11310 5 10 1 0 0 0 0
11311 5 11 1 0 0 0 0
11312 6 12 1 0 0 0 0
11313 7 13 1 0 0 0 0
11314 9 14 1 0 0 0 0
11315 10 15 2 0 0 0 0
11316 12 16 2 0 0 0 0
11317 13 17 1 0 0 0 0
11318 14 18 1 0 0 0 0
11319 14 19 1 1 0 0 0
11320 15 20 1 0 0 0 0
11321 16 21 1 0 0 0 0
11322 17 22 1 0 0 0 0
11323 18 23 1 6 0 0 0
11324 19 24 1 0 0 0 0
11325 19 25 2 0 0 0 0
11326 22 26 1 1 0 0 0
11327 23 27 1 0 0 0 0
11328 24 28 1 0 0 0 0
11329 26 29 1 0 0 0 0
11330 29 30 1 0 0 0 0
11331 29 31 2 0 0 0 0
11332 30 32 2 0 0 0 0
11333 30 33 1 0 0 0 0
11334 32 34 1 0 0 0 0
11335 33 35 2 0 0 0 0
11336 34 36 2 0 0 0 0
11337 34 37 1 0 0 0 0
11338 35 38 1 0 0 0 0
11339 36 39 1 0 0 0 0
11340 37 40 1 0 0 0 0
11341 38 41 1 0 0 0 0
11342 39 42 1 0 0 0 0
11343 8 11 1 0 0 0 0
11344 9 13 1 0 0 0 0
11345 10 12 1 0 0 0 0
11346 18 22 1 0 0 0 0
11347 20 21 2 0 0 0 0
11348 35 36 1 0 0 0 0
11349 1 43 1 1 0 0 0
11350 9 44 1 6 0 0 0
11351 13 45 1 6 0 0 0
11352 M END
11353 > <Name>
11354 Deserpidine
11355
11356 > <MolecularFormula>
11357 C32H38N2O8
11358
11359 > <MolecularWeight>
11360 578.65
11361
11362 > <ExactMass>
11363 578.2628
11364
11365 > <HeavyAtoms>
11366 42
11367
11368 > <Rings>
11369 6
11370
11371 > <AromaticRings>
11372 2
11373
11374 > <MolecularVolume>
11375 534.76
11376
11377 > <RotatableBonds>
11378 9
11379
11380 > <HydrogenBondDonors>
11381 1
11382
11383 > <HydrogenBondAcceptors>
11384 10
11385
11386 > <SLogP>
11387 5.42
11388
11389 > <SMR>
11390 157.30
11391
11392 > <TPSA>
11393 104.79
11394
11395 > <Fsp3Carbons>
11396 0.50
11397
11398 > <Sp3Carbons>
11399 16
11400
11401 > <MolecularComplexity>
11402 65
11403
11404 $$$$
11405 Epicriptine
11406 NPC 12051113412D
11407
11408 46 52 0 0 1 0 999 V2000
11409 -1.0698 -0.5119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11410 -1.7713 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11411 -2.4859 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11412 -2.5081 -1.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11413 -3.2340 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11414 -3.9276 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11415 -4.7299 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11416 -5.1517 -0.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11417 -4.6032 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11418 -4.6245 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11419 -3.9245 1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11420 -3.1967 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11421 -3.1786 -0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11422 -3.8810 -0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11423 -1.8118 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11424 -1.8194 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11425 -1.0869 -1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11426 -2.4859 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11427 -2.5081 -2.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11428 -0.3455 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11429 0.3588 -0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11430 -0.3256 0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11431 1.0830 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11432 1.2538 1.1726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11433 0.6875 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11434 1.8938 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11435 1.9993 0.8193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11436 1.0830 -0.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11437 1.7975 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11438 0.3685 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11439 1.9993 2.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11440 2.7138 1.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11441 2.7138 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11442 1.0073 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11443 0.6718 2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11444 1.2849 2.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11445 1.8278 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11446 2.4937 -0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11447 3.4283 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11448 3.4283 0.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11449 4.1428 1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11450 3.4283 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11451 4.1428 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11452 2.7138 0.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11453 0.4570 1.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11454 0.4810 1.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11455 1 2 1 0 0 0 0
11456 3 2 1 0 0 0 0
11457 3 4 1 0 0 0 0
11458 4 5 1 0 0 0 0
11459 5 6 1 0 0 0 0
11460 6 7 2 0 0 0 0
11461 7 8 1 0 0 0 0
11462 8 9 1 0 0 0 0
11463 9 10 1 0 0 0 0
11464 10 11 2 0 0 0 0
11465 11 12 1 0 0 0 0
11466 12 13 2 0 0 0 0
11467 3 13 1 0 0 0 0
11468 13 14 1 0 0 0 0
11469 6 14 1 0 0 0 0
11470 9 14 2 0 0 0 0
11471 4 15 1 0 0 0 0
11472 15 16 1 0 0 0 0
11473 15 17 1 0 0 0 0
11474 1 17 1 0 0 0 0
11475 3 18 1 6 0 0 0
11476 4 19 1 1 0 0 0
11477 1 20 1 1 0 0 0
11478 20 21 1 0 0 0 0
11479 20 22 2 0 0 0 0
11480 25 23 1 0 0 0 0
11481 23 26 1 0 0 0 0
11482 24 25 1 0 0 0 0
11483 26 27 1 0 0 0 0
11484 23 28 1 1 0 0 0
11485 28 29 1 0 0 0 0
11486 28 30 1 0 0 0 0
11487 23 21 1 6 0 0 0
11488 27 32 1 0 0 0 0
11489 24 27 1 0 0 0 0
11490 36 24 1 0 0 0 0
11491 32 33 1 0 0 0 0
11492 31 33 1 0 0 0 0
11493 31 37 1 0 0 0 0
11494 34 35 1 0 0 0 0
11495 35 36 1 0 0 0 0
11496 34 37 1 0 0 0 0
11497 36 31 1 0 0 0 0
11498 26 38 2 0 0 0 0
11499 33 39 2 0 0 0 0
11500 32 40 1 0 0 0 0
11501 40 41 1 6 0 0 0
11502 40 42 1 0 0 0 0
11503 42 43 1 0 0 0 0
11504 32 44 1 1 0 0 0
11505 24 45 1 6 0 0 0
11506 36 46 1 1 0 0 0
11507 M END
11508 > <Name>
11509 Epicriptine
11510
11511 > <MolecularFormula>
11512 C32H43N5O5
11513
11514 > <MolecularWeight>
11515 577.71
11516
11517 > <ExactMass>
11518 577.3264
11519
11520 > <HeavyAtoms>
11521 42
11522
11523 > <Rings>
11524 7
11525
11526 > <AromaticRings>
11527 2
11528
11529 > <MolecularVolume>
11530 534.31
11531
11532 > <RotatableBonds>
11533 5
11534
11535 > <HydrogenBondDonors>
11536 3
11537
11538 > <HydrogenBondAcceptors>
11539 10
11540
11541 > <SLogP>
11542 4.37
11543
11544 > <SMR>
11545 159.31
11546
11547 > <TPSA>
11548 120.28
11549
11550 > <Fsp3Carbons>
11551 0.66
11552
11553 > <Sp3Carbons>
11554 21
11555
11556 > <MolecularComplexity>
11557 80
11558
11559 $$$$
11560 Ceftibuten
11561 NPC 12051113412D
11562
11563 28 30 0 0 0 0 999 V2000
11564 1.9185 -0.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11565 1.9278 0.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11566 1.0459 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11567 2.6735 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11568 1.0366 0.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11569 2.6178 0.5539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11570 0.4517 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11571 3.4255 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11572 2.6735 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11573 0.3404 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11574 3.4255 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11575 1.9278 -2.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11576 3.4440 -2.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11577 -0.4053 0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11578 -1.1171 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11579 -0.4053 -0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11580 -1.8411 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11581 -1.1078 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11582 -2.1506 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11583 -2.6333 0.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11584 -3.0511 -0.7117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11585 -3.3946 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11586 -4.0939 0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11587 1.7143 0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11588 -0.3884 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11589 -0.3783 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11590 -1.0877 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11591 0.3411 2.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11592 1 2 1 0 0 0 0
11593 1 3 1 0 0 0 0
11594 1 4 1 0 0 0 0
11595 2 5 1 0 0 0 0
11596 2 6 1 0 0 0 0
11597 3 7 2 0 0 0 0
11598 4 8 2 0 0 0 0
11599 4 9 1 0 0 0 0
11600 5 10 1 1 0 0 0
11601 6 11 1 0 0 0 0
11602 9 12 1 0 0 0 0
11603 9 13 2 0 0 0 0
11604 10 14 1 0 0 0 0
11605 14 15 1 0 0 0 0
11606 14 16 2 0 0 0 0
11607 15 17 1 0 0 0 0
11608 15 18 2 0 0 0 0
11609 17 19 2 0 0 0 0
11610 17 20 1 0 0 0 0
11611 19 21 1 0 0 0 0
11612 20 22 2 0 0 0 0
11613 22 23 1 0 0 0 0
11614 3 5 1 0 0 0 0
11615 8 11 1 0 0 0 0
11616 21 22 1 0 0 0 0
11617 2 24 1 6 0 0 0
11618 18 25 1 0 0 0 0
11619 25 26 1 0 0 0 0
11620 26 27 1 0 0 0 0
11621 26 28 2 0 0 0 0
11622 M END
11623 > <Name>
11624 Ceftibuten
11625
11626 > <MolecularFormula>
11627 C15H14N4O6S2
11628
11629 > <MolecularWeight>
11630 410.42
11631
11632 > <ExactMass>
11633 410.0355
11634
11635 > <HeavyAtoms>
11636 27
11637
11638 > <Rings>
11639 3
11640
11641 > <AromaticRings>
11642 1
11643
11644 > <MolecularVolume>
11645 332.72
11646
11647 > <RotatableBonds>
11648 6
11649
11650 > <HydrogenBondDonors>
11651 4
11652
11653 > <HydrogenBondAcceptors>
11654 10
11655
11656 > <SLogP>
11657 0.81
11658
11659 > <SMR>
11660 99.01
11661
11662 > <TPSA>
11663 162.92
11664
11665 > <Fsp3Carbons>
11666 0.27
11667
11668 > <Sp3Carbons>
11669 4
11670
11671 > <MolecularComplexity>
11672 65
11673
11674 $$$$
11675 Dimyristoyl lecithin
11676 NPC 12051113412D
11677
11678 46 45 0 0 0 0 999 V2000
11679 5.4194 -5.3875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11680 8.2577 -5.1467 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11681 4.9426 -4.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11682 5.8964 -6.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11683 6.0926 -4.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11684 5.3410 -3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11685 4.4953 -6.1363 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11686 6.8365 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11687 7.5096 -4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11688 7.8968 -5.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11689 9.0016 -5.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11690 8.6604 -4.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11691 5.3725 -3.1611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11692 7.5333 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11693 7.5282 -1.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11694 6.8128 -3.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11695 6.0891 -2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11696 8.2570 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11697 8.9756 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11698 16.1938 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11699 15.4752 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11700 11.8636 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11701 11.1451 -3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11702 10.4214 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11703 9.7028 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11704 14.7480 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11705 14.0294 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11706 13.3057 -2.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11707 12.5873 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11708 16.9175 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11709 3.9443 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11710 4.6553 -2.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11711 3.9443 -3.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11712 3.2332 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11713 2.5222 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11714 -4.5926 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11715 -3.8816 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11716 -2.4594 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11717 -3.1704 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11718 1.8111 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11719 1.1000 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11720 0.3890 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11721 -0.3262 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11722 -1.0373 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11723 -1.7484 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11724 -5.3036 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11725 13 17 1 1 0 0 0
11726 18 14 1 0 0 0 0
11727 19 18 1 0 0 0 0
11728 20 21 1 0 0 0 0
11729 21 26 1 0 0 0 0
11730 22 23 1 0 0 0 0
11731 23 24 1 0 0 0 0
11732 24 25 1 0 0 0 0
11733 25 19 1 0 0 0 0
11734 26 27 1 0 0 0 0
11735 27 28 1 0 0 0 0
11736 28 29 1 0 0 0 0
11737 29 22 1 0 0 0 0
11738 30 20 1 0 0 0 0
11739 6 3 1 0 0 0 0
11740 7 1 1 0 0 0 0
11741 8 5 1 0 0 0 0
11742 9 8 1 0 0 0 0
11743 10 2 1 0 0 0 0
11744 11 2 1 0 0 0 0
11745 12 2 1 0 0 0 0
11746 6 13 1 0 0 0 0
11747 2 9 1 0 0 0 0
11748 3 1 1 0 0 0 0
11749 4 1 2 0 0 0 0
11750 5 1 1 0 0 0 0
11751 14 16 1 0 0 0 0
11752 15 14 2 0 0 0 0
11753 16 17 1 0 0 0 0
11754 31 32 1 0 0 0 0
11755 33 31 2 0 0 0 0
11756 34 31 1 0 0 0 0
11757 35 34 1 0 0 0 0
11758 36 37 1 0 0 0 0
11759 37 39 1 0 0 0 0
11760 38 45 1 0 0 0 0
11761 39 38 1 0 0 0 0
11762 40 35 1 0 0 0 0
11763 41 40 1 0 0 0 0
11764 42 41 1 0 0 0 0
11765 43 42 1 0 0 0 0
11766 44 43 1 0 0 0 0
11767 45 44 1 0 0 0 0
11768 46 36 1 0 0 0 0
11769 32 13 1 0 0 0 0
11770 M CHG 2 2 1 7 -1
11771 M END
11772 > <Name>
11773 Dimyristoyl lecithin
11774
11775 > <MolecularFormula>
11776 C36H72NO8P
11777
11778 > <MolecularWeight>
11779 677.93
11780
11781 > <ExactMass>
11782 677.4996
11783
11784 > <HeavyAtoms>
11785 46
11786
11787 > <Rings>
11788 0
11789
11790 > <AromaticRings>
11791 0
11792
11793 > <MolecularVolume>
11794 727.23
11795
11796 > <RotatableBonds>
11797 36
11798
11799 > <HydrogenBondDonors>
11800 0
11801
11802 > <HydrogenBondAcceptors>
11803 9
11804
11805 > <SLogP>
11806 10.48
11807
11808 > <SMR>
11809 187.88
11810
11811 > <TPSA>
11812 111.19
11813
11814 > <Fsp3Carbons>
11815 0.94
11816
11817 > <Sp3Carbons>
11818 34
11819
11820 > <MolecularComplexity>
11821 49
11822
11823 $$$$
11824 Tocofibrate
11825 NPC 12051113412D
11826
11827 44 46 0 0 1 0 999 V2000
11828 8.0798 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11829 8.3236 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11830 9.1280 0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11831 7.7629 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11832 6.9584 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11833 6.3978 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11834 5.5933 -0.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11835 5.3495 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11836 5.0327 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11837 4.2282 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11838 3.6675 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11839 2.8631 -0.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11840 2.6193 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11841 2.3024 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11842 1.4980 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11843 0.9373 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11844 0.1328 -1.7573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11845 0.6935 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11846 0.1328 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11847 -0.5816 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11848 -1.2961 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11849 -2.0106 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11850 -2.0106 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11851 -2.7250 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11852 -3.4395 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11853 -3.4395 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11854 -2.7250 0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11855 -4.1540 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11856 -4.5665 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11857 -3.7415 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11858 -4.8685 1.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11859 -4.8685 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11860 -4.1540 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11861 -4.1540 3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11862 -4.8685 3.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11863 -4.8685 4.4302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11864 -5.5829 3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11865 -5.5829 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11866 -2.7250 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11867 -3.4395 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11868 -2.0106 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11869 -2.0106 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11870 -1.2961 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11871 -0.5816 -2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11872 1 2 1 0 0 0 0
11873 2 3 1 0 0 0 0
11874 2 4 1 0 0 0 0
11875 4 5 1 0 0 0 0
11876 5 6 1 0 0 0 0
11877 6 7 1 0 0 0 0
11878 7 8 1 6 0 0 0
11879 7 9 1 0 0 0 0
11880 9 10 1 0 0 0 0
11881 10 11 1 0 0 0 0
11882 11 12 1 0 0 0 0
11883 12 13 1 6 0 0 0
11884 12 14 1 0 0 0 0
11885 14 15 1 0 0 0 0
11886 15 16 1 0 0 0 0
11887 16 17 1 0 0 0 0
11888 17 18 1 6 0 0 0
11889 17 19 1 0 0 0 0
11890 19 20 1 0 0 0 0
11891 20 21 1 0 0 0 0
11892 21 22 1 0 0 0 0
11893 22 23 1 0 0 0 0
11894 22 24 2 0 0 0 0
11895 24 25 1 0 0 0 0
11896 25 26 1 0 0 0 0
11897 26 27 2 0 0 0 0
11898 26 28 1 0 0 0 0
11899 28 29 1 0 0 0 0
11900 28 30 1 0 0 0 0
11901 28 31 1 0 0 0 0
11902 31 32 1 0 0 0 0
11903 32 33 1 0 0 0 0
11904 33 34 2 0 0 0 0
11905 34 35 1 0 0 0 0
11906 35 36 1 0 0 0 0
11907 35 37 2 0 0 0 0
11908 37 38 1 0 0 0 0
11909 32 38 2 0 0 0 0
11910 24 39 1 0 0 0 0
11911 39 40 1 0 0 0 0
11912 39 41 2 0 0 0 0
11913 41 42 1 0 0 0 0
11914 41 43 1 0 0 0 0
11915 21 43 2 0 0 0 0
11916 43 44 1 0 0 0 0
11917 17 44 1 0 0 0 0
11918 M END
11919 > <Name>
11920 Tocofibrate
11921
11922 > <MolecularFormula>
11923 C39H59ClO4
11924
11925 > <MolecularWeight>
11926 627.34
11927
11928 > <ExactMass>
11929 626.4102
11930
11931 > <HeavyAtoms>
11932 44
11933
11934 > <Rings>
11935 3
11936
11937 > <AromaticRings>
11938 2
11939
11940 > <MolecularVolume>
11941 656.27
11942
11943 > <RotatableBonds>
11944 17
11945
11946 > <HydrogenBondDonors>
11947 0
11948
11949 > <HydrogenBondAcceptors>
11950 4
11951
11952 > <SLogP>
11953 12.12
11954
11955 > <SMR>
11956 185.54
11957
11958 > <TPSA>
11959 46.83
11960
11961 > <Fsp3Carbons>
11962 0.67
11963
11964 > <Sp3Carbons>
11965 26
11966
11967 > <MolecularComplexity>
11968 49
11969
11970 $$$$
11971 Paramethasone
11972 NPC 12051113412D
11973
11974 31 34 0 0 1 0 999 V2000
11975 2.9810 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11976 2.1560 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11977 1.6711 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11978 0.8865 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11979 0.1720 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11980 0.1720 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11981 -0.5424 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11982 -0.5424 -3.0574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11983 -1.2569 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11984 -1.9714 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11985 -2.6859 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11986 -3.4003 -2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11987 -2.6859 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11988 -1.9714 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11989 -1.2569 -0.9949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11990 -1.2569 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11991 -0.5424 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11992 -0.5424 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11993 -1.2569 0.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11994 0.1720 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11995 0.8865 0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11996 0.8277 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11997 1.6711 0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11998 2.1465 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11999 1.6828 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12000 2.4030 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12001 0.9742 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12002 0.9859 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12003 0.2774 2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12004 -0.4429 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12005 0.2890 3.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12006 2 1 1 6 0 0 0
12007 2 3 1 0 0 0 0
12008 4 3 1 1 0 0 0
12009 5 4 1 0 0 0 0
12010 5 6 1 6 0 0 0
12011 6 7 1 0 0 0 0
12012 7 8 1 6 0 0 0
12013 7 9 1 0 0 0 0
12014 9 10 2 0 0 0 0
12015 10 11 1 0 0 0 0
12016 11 12 2 0 0 0 0
12017 11 13 1 0 0 0 0
12018 13 14 2 0 0 0 0
12019 15 14 1 0 0 0 0
12020 15 9 1 0 0 0 0
12021 15 16 1 0 0 0 0
12022 17 15 1 1 0 0 0
12023 17 5 1 0 0 0 0
12024 17 18 1 0 0 0 0
12025 18 19 1 1 0 0 0
12026 18 20 1 0 0 0 0
12027 21 20 1 0 0 0 0
12028 4 21 1 0 0 0 0
12029 21 22 1 1 0 0 0
12030 21 23 1 0 0 0 0
12031 23 2 1 0 0 0 0
12032 23 24 1 6 0 0 0
12033 23 25 1 0 0 0 0
12034 25 26 2 0 0 0 0
12035 25 27 1 0 0 0 0
12036 27 28 1 0 0 0 0
12037 28 29 1 0 0 0 0
12038 29 30 1 0 0 0 0
12039 29 31 2 0 0 0 0
12040 M APO 9 2 1 4 1 5 1 7 1 15 1 17 1 18 1 21 1 23 1
12041 M END
12042 > <Name>
12043 Paramethasone
12044
12045 > <MolecularFormula>
12046 C24H31FO6
12047
12048 > <MolecularWeight>
12049 434.50
12050
12051 > <ExactMass>
12052 434.2105
12053
12054 > <HeavyAtoms>
12055 31
12056
12057 > <Rings>
12058 4
12059
12060 > <AromaticRings>
12061 0
12062
12063 > <MolecularVolume>
12064 419.93
12065
12066 > <RotatableBonds>
12067 4
12068
12069 > <HydrogenBondDonors>
12070 2
12071
12072 > <HydrogenBondAcceptors>
12073 6
12074
12075 > <SLogP>
12076 3.47
12077
12078 > <SMR>
12079 111.45
12080
12081 > <TPSA>
12082 100.90
12083
12084 > <Fsp3Carbons>
12085 0.71
12086
12087 > <Sp3Carbons>
12088 17
12089
12090 > <MolecularComplexity>
12091 49
12092
12093 $$$$
12094 Cortivazol
12095 NPC 12051113412D
12096
12097 42 47 0 0 1 0 999 V2000
12098 3.7856 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12099 2.9606 0.4418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12100 2.4757 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12101 1.6911 0.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12102 0.9766 -0.3832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12103 0.9766 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12104 0.2621 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12105 0.2621 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12106 -0.4523 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12107 -1.1668 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12108 -1.8813 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12109 -1.8813 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12110 -1.1668 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12111 -0.4523 -0.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12112 -0.4523 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12113 0.2621 0.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12114 0.2621 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12115 -0.4523 1.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12116 0.9766 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12117 1.6911 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12118 1.6323 1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12119 2.4757 1.1092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12120 2.9511 1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12121 2.4874 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12122 3.2076 2.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12123 1.7788 2.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12124 1.7905 3.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12125 1.0819 3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12126 0.3617 3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12127 1.0936 4.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12128 -2.6659 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12129 -3.1508 -0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12130 -2.6659 -1.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12131 -2.9208 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12132 -2.3688 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12133 -2.6238 -3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12134 -3.4307 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12135 -3.9828 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12136 -3.7278 -2.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12137 0.2621 -0.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12138 0.9766 0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12139 1.6911 -0.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12140 2 1 1 6 0 0 0
12141 2 3 1 0 0 0 0
12142 4 3 1 0 0 0 0
12143 5 4 1 0 0 0 0
12144 5 6 1 0 0 0 0
12145 6 7 2 0 0 0 0
12146 7 8 1 0 0 0 0
12147 7 9 1 0 0 0 0
12148 9 10 2 0 0 0 0
12149 10 11 1 0 0 0 0
12150 11 12 2 0 0 0 0
12151 12 13 1 0 0 0 0
12152 14 13 1 0 0 0 0
12153 14 9 1 0 0 0 0
12154 14 15 1 1 0 0 0
12155 16 14 1 0 0 0 0
12156 16 5 1 0 0 0 0
12157 16 17 1 0 0 0 0
12158 17 18 1 1 0 0 0
12159 17 19 1 0 0 0 0
12160 20 19 1 0 0 0 0
12161 4 20 1 0 0 0 0
12162 20 21 1 1 0 0 0
12163 20 22 1 0 0 0 0
12164 22 2 1 0 0 0 0
12165 22 23 1 6 0 0 0
12166 22 24 1 1 0 0 0
12167 24 25 2 0 0 0 0
12168 24 26 1 0 0 0 0
12169 26 27 1 0 0 0 0
12170 27 28 1 0 0 0 0
12171 28 29 1 0 0 0 0
12172 28 30 2 0 0 0 0
12173 12 31 1 0 0 0 0
12174 31 32 2 0 0 0 0
12175 32 33 1 0 0 0 0
12176 11 33 1 0 0 0 0
12177 33 34 1 0 0 0 0
12178 34 35 1 0 0 0 0
12179 35 36 2 0 0 0 0
12180 36 37 1 0 0 0 0
12181 37 38 2 0 0 0 0
12182 38 39 1 0 0 0 0
12183 34 39 2 0 0 0 0
12184 16 40 1 6 0 0 0
12185 5 41 1 1 0 0 0
12186 4 42 1 6 0 0 0
12187 M END
12188 > <Name>
12189 Cortivazol
12190
12191 > <MolecularFormula>
12192 C32H38N2O5
12193
12194 > <MolecularWeight>
12195 530.65
12196
12197 > <ExactMass>
12198 530.2781
12199
12200 > <HeavyAtoms>
12201 39
12202
12203 > <Rings>
12204 6
12205
12206 > <AromaticRings>
12207 2
12208
12209 > <MolecularVolume>
12210 508.39
12211
12212 > <RotatableBonds>
12213 5
12214
12215 > <HydrogenBondDonors>
12216 2
12217
12218 > <HydrogenBondAcceptors>
12219 7
12220
12221 > <SLogP>
12222 5.16
12223
12224 > <SMR>
12225 148.19
12226
12227 > <TPSA>
12228 101.65
12229
12230 > <Fsp3Carbons>
12231 0.53
12232
12233 > <Sp3Carbons>
12234 17
12235
12236 > <MolecularComplexity>
12237 69
12238
12239 $$$$
12240 Samixogrel
12241 NPC 12051113412D
12242
12243 33 35 0 0 0 0 999 V2000
12244 -1.4026 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12245 -1.4038 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12246 -0.6884 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12247 0.0287 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12248 0.0258 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12249 -0.6902 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12250 -0.6964 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12251 -1.4137 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12252 0.0167 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12253 -1.4179 -3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12254 -2.1351 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12255 -2.1393 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12256 -2.8566 -4.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12257 -3.5738 -4.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12258 -2.8607 -5.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12259 0.0129 -3.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12260 0.7252 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12261 1.4402 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12262 1.4386 -2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12263 0.7257 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12264 2.1518 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12265 2.8649 -3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12266 3.5780 -3.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12267 4.2911 -3.2194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12268 5.0042 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12269 5.0004 -4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12270 5.7127 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12271 6.4278 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12272 6.4261 -3.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12273 5.7133 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12274 7.1393 -4.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12275 3.8740 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12276 4.6997 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12277 7 8 2 0 0 0 0
12278 16 17 1 0 0 0 0
12279 17 18 2 0 0 0 0
12280 7 9 1 0 0 0 0
12281 18 19 1 0 0 0 0
12282 4 5 1 0 0 0 0
12283 19 20 2 0 0 0 0
12284 20 9 1 0 0 0 0
12285 8 10 1 0 0 0 0
12286 18 21 1 0 0 0 0
12287 2 3 1 0 0 0 0
12288 21 22 1 0 0 0 0
12289 10 11 1 0 0 0 0
12290 22 23 1 0 0 0 0
12291 5 6 2 0 0 0 0
12292 23 24 1 0 0 0 0
12293 11 12 1 0 0 0 0
12294 24 25 1 0 0 0 0
12295 6 1 1 0 0 0 0
12296 25 26 2 0 0 0 0
12297 12 13 1 0 0 0 0
12298 26 27 1 0 0 0 0
12299 1 2 2 0 0 0 0
12300 27 28 2 0 0 0 0
12301 13 14 1 0 0 0 0
12302 28 29 1 0 0 0 0
12303 3 7 1 0 0 0 0
12304 29 30 2 0 0 0 0
12305 30 25 1 0 0 0 0
12306 13 15 2 0 0 0 0
12307 28 31 1 0 0 0 0
12308 3 4 2 0 0 0 0
12309 24 32 2 0 0 0 0
12310 9 16 2 0 0 0 0
12311 24 33 2 0 0 0 0
12312 M END
12313 > <Name>
12314 Samixogrel
12315
12316 > <MolecularFormula>
12317 C25H25ClN2O4S
12318
12319 > <MolecularWeight>
12320 485.00
12321
12322 > <ExactMass>
12323 484.1224
12324
12325 > <HeavyAtoms>
12326 33
12327
12328 > <Rings>
12329 3
12330
12331 > <AromaticRings>
12332 3
12333
12334 > <MolecularVolume>
12335 433.12
12336
12337 > <RotatableBonds>
12338 10
12339
12340 > <HydrogenBondDonors>
12341 2
12342
12343 > <HydrogenBondAcceptors>
12344 6
12345
12346 > <SLogP>
12347 6.31
12348
12349 > <SMR>
12350 130.12
12351
12352 > <TPSA>
12353 96.36
12354
12355 > <Fsp3Carbons>
12356 0.20
12357
12358 > <Sp3Carbons>
12359 5
12360
12361 > <MolecularComplexity>
12362 72
12363
12364 $$$$