Mercurial > repos > deepakjadmin > r_caret_test1

comparison mayachemtool/mayachemtools/data/Sample3.sdf @ 0:a4a2ad5a214e draft default tip

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author deepakjadmin
date Thu, 05 Nov 2015 02:37:56 -0500
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comparison
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-1:000000000000 0:a4a2ad5a214e
1 Naloxone
2 NPC 12051113412D
3
4 26 30 0 0 1 0 999 V2000
5 0.1000 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 0.5125 -0.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 1.7500 -0.1918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8 1.3376 0.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9 0.5125 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 1.3375 -0.9063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11 0.9250 -2.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 1.7500 -1.6207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13 0.1000 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 2.9876 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 2.5751 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 2.5750 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -0.7250 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -1.1375 -0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 -0.7250 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 2.1876 1.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21 1.9948 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 2.2875 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23 2.7737 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 3.5695 1.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25 4.1557 2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26 1.1240 1.3196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27 0.9250 -0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28 1.7500 -2.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29 -1.1375 -2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30 2.9875 -2.3352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31 5 1 1 0 0 0 0
32 3 4 1 0 0 0 0
33 4 5 1 0 0 0 0
34 6 2 1 0 0 0 0
35 7 8 1 0 0 0 0
36 7 9 1 0 0 0 0
37 11 3 1 0 0 0 0
38 3 6 1 0 0 0 0
39 10 11 1 0 0 0 0
40 8 12 1 0 0 0 0
41 10 12 1 0 0 0 0
42 8 6 1 0 0 0 0
43 2 9 1 0 0 0 0
44 15 9 2 0 0 0 0
45 2 1 2 0 0 0 0
46 1 13 1 0 0 0 0
47 13 14 2 0 0 0 0
48 14 15 1 0 0 0 0
49 4 16 1 0 0 0 0
50 16 17 1 0 0 0 0
51 6 18 1 1 0 0 0
52 18 17 1 0 0 0 0
53 16 19 1 0 0 0 0
54 19 20 1 0 0 0 0
55 20 21 2 0 0 0 0
56 4 22 1 6 0 0 0
57 3 23 1 1 0 0 0
58 8 24 1 1 0 0 0
59 15 25 1 0 0 0 0
60 12 26 2 0 0 0 0
61 M END
62 > <Name>
63 Naloxone
64
65 > <MolecularFormula>
66 C19H21NO4
67
68 > <MolecularWeight>
69 327.37
70
71 > <ExactMass>
72 327.1471
73
74 > <HeavyAtoms>
75 24
76
77 > <Rings>
78 5
79
80 > <AromaticRings>
81 1
82
83 > <MolecularVolume>
84 297.52
85
86 > <RotatableBonds>
87 2
88
89 > <HydrogenBondDonors>
90 2
91
92 > <HydrogenBondAcceptors>
93 5
94
95 > <SLogP>
96 2.73
97
98 > <SMR>
99 89.79
100
101 > <TPSA>
102 72.07
103
104 > <Fsp3Carbons>
105 0.53
106
107 > <Sp3Carbons>
108 10
109
110 > <MolecularComplexity>
111 59
112
113 $$$$
114 Deprodone propionate
115 NPC 12051113412D
116
117 29 32 0 0 1 0 999 V2000
118 1.8216 -5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
119 2.5045 -4.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
120 2.4450 -3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
121 1.7026 -3.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
122 3.1278 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
123 3.0683 -2.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
124 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
125 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
126 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
127 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
128 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
129 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
130 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
131 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
132 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
133 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
134 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
135 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
136 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
137 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
138 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
139 5.2368 -3.0018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
140 5.7686 -3.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
141 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
142 3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
143 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
144 2.2561 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
145 1.7243 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
146 1.5733 -3.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
147 1 2 1 0 0 0 0
148 2 3 1 0 0 0 0
149 3 4 2 0 0 0 0
150 3 5 1 0 0 0 0
151 6 5 1 6 0 0 0
152 6 7 1 0 0 0 0
153 7 8 1 0 0 0 0
154 9 8 1 1 0 0 0
155 9 10 1 0 0 0 0
156 10 11 1 6 0 0 0
157 11 12 1 0 0 0 0
158 12 13 1 0 0 0 0
159 13 14 2 0 0 0 0
160 14 15 1 0 0 0 0
161 15 16 2 0 0 0 0
162 15 17 1 0 0 0 0
163 17 18 2 0 0 0 0
164 18 19 1 0 0 0 0
165 13 19 1 0 0 0 0
166 19 20 1 1 0 0 0
167 19 21 1 0 0 0 0
168 10 21 1 0 0 0 0
169 21 22 1 1 0 0 0
170 22 23 1 1 0 0 0
171 22 24 1 0 0 0 0
172 24 25 1 0 0 0 0
173 6 25 1 0 0 0 0
174 9 25 1 0 0 0 0
175 25 26 1 1 0 0 0
176 6 27 1 1 0 0 0
177 27 28 1 0 0 0 0
178 27 29 2 0 0 0 0
179 M END
180 > <Name>
181 Deprodone propionate
182
183 > <MolecularFormula>
184 C24H32O5
185
186 > <MolecularWeight>
187 400.51
188
189 > <ExactMass>
190 400.2250
191
192 > <HeavyAtoms>
193 29
194
195 > <Rings>
196 4
197
198 > <AromaticRings>
199 0
200
201 > <MolecularVolume>
202 405.07
203
204 > <RotatableBonds>
205 4
206
207 > <HydrogenBondDonors>
208 1
209
210 > <HydrogenBondAcceptors>
211 5
212
213 > <SLogP>
214 4.12
215
216 > <SMR>
217 108.82
218
219 > <TPSA>
220 80.67
221
222 > <Fsp3Carbons>
223 0.71
224
225 > <Sp3Carbons>
226 17
227
228 > <MolecularComplexity>
229 43
230
231 $$$$
232 Idarubicin
233 NPC 12051113412D
234
235 36 40 0 0 1 0 999 V2000
236 -2.1382 -3.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
237 -2.1382 -2.7077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
238 -1.4237 -2.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
239 -1.4237 -1.4702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
240 -2.1382 -1.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
241 -2.8526 -1.4702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
242 -3.5671 -1.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
243 -2.8526 -2.2952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
244 -3.5671 -2.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
245 -0.7092 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
246 -0.7092 -0.2327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
247 -1.4237 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
248 -1.4237 1.0048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
249 -2.2281 1.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
250 -0.7092 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
251 0.0053 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
252 0.0053 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
253 0.7197 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
254 0.7197 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
255 1.4342 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
256 2.1487 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
257 2.1487 -1.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
258 2.8631 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
259 3.5776 -0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260 4.2921 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
261 4.2921 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
262 3.5776 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
263 2.8631 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264 2.1487 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
265 2.1487 2.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
266 1.4342 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
267 0.7197 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
268 0.7197 2.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
269 -1.9843 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
270 -1.7405 2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
271 -2.7888 1.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
272 2 1 1 1 0 0 0
273 2 3 1 0 0 0 0
274 3 4 1 0 0 0 0
275 4 5 1 0 0 0 0
276 5 6 1 0 0 0 0
277 6 7 1 1 0 0 0
278 6 8 1 0 0 0 0
279 2 8 1 0 0 0 0
280 8 9 1 1 0 0 0
281 4 10 1 6 0 0 0
282 11 10 1 1 0 0 0
283 11 12 1 0 0 0 0
284 12 13 1 0 0 0 0
285 13 14 1 1 0 0 0
286 13 15 1 0 0 0 0
287 15 16 1 0 0 0 0
288 16 17 2 0 0 0 0
289 11 17 1 0 0 0 0
290 17 18 1 0 0 0 0
291 18 19 2 0 0 0 0
292 18 20 1 0 0 0 0
293 20 21 1 0 0 0 0
294 21 22 1 0 0 0 0
295 21 23 2 0 0 0 0
296 23 24 1 0 0 0 0
297 24 25 2 0 0 0 0
298 25 26 1 0 0 0 0
299 26 27 2 0 0 0 0
300 27 28 1 0 0 0 0
301 23 28 1 0 0 0 0
302 28 29 2 0 0 0 0
303 29 30 1 0 0 0 0
304 29 31 1 0 0 0 0
305 20 31 2 0 0 0 0
306 31 32 1 0 0 0 0
307 16 32 1 0 0 0 0
308 32 33 2 0 0 0 0
309 13 34 1 0 0 0 0
310 34 35 1 0 0 0 0
311 34 36 2 0 0 0 0
312 M END
313 > <Name>
314 Idarubicin
315
316 > <MolecularFormula>
317 C26H27NO9
318
319 > <MolecularWeight>
320 497.49
321
322 > <ExactMass>
323 497.1686
324
325 > <HeavyAtoms>
326 36
327
328 > <Rings>
329 5
330
331 > <AromaticRings>
332 1
333
334 > <MolecularVolume>
335 452.01
336
337 > <RotatableBonds>
338 3
339
340 > <HydrogenBondDonors>
341 5
342
343 > <HydrogenBondAcceptors>
344 10
345
346 > <SLogP>
347 2.85
348
349 > <SMR>
350 129.27
351
352 > <TPSA>
353 178.68
354
355 > <Fsp3Carbons>
356 0.42
357
358 > <Sp3Carbons>
359 11
360
361 > <MolecularComplexity>
362 59
363
364 $$$$
365 Cefaloridine
366 NPC 12051113412D
367
368 30 33 0 0 0 0 999 V2000
369 0.2646 -0.4098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
370 0.2719 0.3299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
371 0.9390 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372 -0.5112 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
373 -0.5222 0.3698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
374 0.9608 0.7686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
375 1.6497 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376 0.9427 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
377 -1.1312 -0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
378 -1.5373 0.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
379 1.6424 0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
380 2.4075 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
381 0.2139 -1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
382 1.6823 -1.9361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
383 -2.2333 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
384 3.2558 -0.4604 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
385 -3.0781 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
386 -2.2660 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
387 3.2629 0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
388 3.9483 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 -3.9519 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 3.9954 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 4.6516 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 -4.8474 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 -4.0824 1.6169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
394 4.6625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 -5.5290 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 -5.0577 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
397 0.2646 1.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
398 -0.6562 1.4249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
399 1 2 1 0 0 0 0
400 1 3 1 0 0 0 0
401 1 4 1 0 0 0 0
402 2 5 1 0 0 0 0
403 2 6 1 1 0 0 0
404 3 7 2 0 0 0 0
405 3 8 1 0 0 0 0
406 4 9 2 0 0 0 0
407 5 10 1 1 0 0 0
408 6 11 1 0 0 0 0
409 7 12 1 0 0 0 0
410 8 13 2 0 0 0 0
411 8 14 1 0 0 0 0
412 10 15 1 0 0 0 0
413 12 16 1 0 0 0 0
414 15 17 1 0 0 0 0
415 15 18 2 0 0 0 0
416 16 19 2 0 0 0 0
417 16 20 1 0 0 0 0
418 17 21 1 0 0 0 0
419 19 22 1 0 0 0 0
420 20 23 2 0 0 0 0
421 21 24 2 0 0 0 0
422 21 25 1 0 0 0 0
423 22 26 2 0 0 0 0
424 24 27 1 0 0 0 0
425 25 28 1 0 0 0 0
426 4 5 1 0 0 0 0
427 7 11 1 0 0 0 0
428 23 26 1 0 0 0 0
429 27 28 2 0 0 0 0
430 2 29 1 6 0 0 0
431 5 30 1 6 0 0 0
432 M CHG 2 14 -1 16 1
433 M END
434 > <Name>
435 Cefaloridine
436
437 > <MolecularFormula>
438 C19H17N3O4S2
439
440 > <MolecularWeight>
441 415.49
442
443 > <ExactMass>
444 415.0660
445
446 > <HeavyAtoms>
447 28
448
449 > <Rings>
450 4
451
452 > <AromaticRings>
453 2
454
455 > <MolecularVolume>
456 347.44
457
458 > <RotatableBonds>
459 6
460
461 > <HydrogenBondDonors>
462 1
463
464 > <HydrogenBondAcceptors>
465 7
466
467 > <SLogP>
468 1.18
469
470 > <SMR>
471 106.05
472
473 > <TPSA>
474 93.42
475
476 > <Fsp3Carbons>
477 0.26
478
479 > <Sp3Carbons>
480 5
481
482 > <MolecularComplexity>
483 63
484
485 $$$$
486 Atovaquone
487 NPC 12051113412D
488
489 26 29 0 0 0 0 999 V2000
490 -2.3867 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
491 -1.6722 0.6311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
492 -3.1012 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
493 -2.3867 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
494 -1.6722 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
495 -0.9578 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
496 -3.8157 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
497 -3.1012 1.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
498 -3.1012 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
499 -1.6722 -1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
500 -0.9578 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
501 -0.2433 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
502 -3.8157 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
503 -4.5301 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
504 -3.1012 -1.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
505 -0.2433 1.4561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
506 -4.5301 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
507 -5.2446 0.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
508 0.4712 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
509 -5.2446 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
510 0.4712 2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
511 1.1856 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
512 1.1856 3.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
513 1.9001 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
514 1.9001 2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
515 2.6146 3.1061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
516 2 1 1 6 0 0 0
517 1 3 1 0 0 0 0
518 1 4 2 0 0 0 0
519 2 5 1 0 0 0 0
520 2 6 1 0 0 0 0
521 3 7 1 0 0 0 0
522 3 8 2 0 0 0 0
523 4 9 1 0 0 0 0
524 4 10 1 0 0 0 0
525 5 11 1 0 0 0 0
526 6 12 1 0 0 0 0
527 7 13 2 0 0 0 0
528 7 14 1 0 0 0 0
529 9 15 2 0 0 0 0
530 11 16 1 0 0 0 0
531 13 17 1 0 0 0 0
532 14 18 2 0 0 0 0
533 16 19 1 1 0 0 0
534 17 20 2 0 0 0 0
535 19 21 2 0 0 0 0
536 19 22 1 0 0 0 0
537 21 23 1 0 0 0 0
538 22 24 2 0 0 0 0
539 23 25 2 0 0 0 0
540 25 26 1 0 0 0 0
541 9 13 1 0 0 0 0
542 12 16 1 0 0 0 0
543 18 20 1 0 0 0 0
544 24 25 1 0 0 0 0
545 M END
546 > <Name>
547 Atovaquone
548
549 > <MolecularFormula>
550 C22H19ClO3
551
552 > <MolecularWeight>
553 366.84
554
555 > <ExactMass>
556 366.1023
557
558 > <HeavyAtoms>
559 26
560
561 > <Rings>
562 4
563
564 > <AromaticRings>
565 2
566
567 > <MolecularVolume>
568 335.74
569
570 > <RotatableBonds>
571 2
572
573 > <HydrogenBondDonors>
574 1
575
576 > <HydrogenBondAcceptors>
577 3
578
579 > <SLogP>
580 5.51
581
582 > <SMR>
583 100.91
584
585 > <TPSA>
586 54.37
587
588 > <Fsp3Carbons>
589 0.27
590
591 > <Sp3Carbons>
592 6
593
594 > <MolecularComplexity>
595 40
596
597 $$$$
598 Cinanserin
599 NPC 12051113412D
600
601 24 25 0 0 0 0 999 V2000
602 1.1886 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
603 0.4741 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
604 1.9031 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
605 1.1852 -0.7524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
606 -0.2336 0.0687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
607 0.4706 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
608 1.8997 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
609 1.8962 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
610 -0.9481 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
611 1.1817 1.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
612 2.6142 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
613 -1.6627 0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
614 -0.9481 1.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
615 3.3288 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
616 -2.3772 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
617 4.0400 -0.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
618 -3.0918 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
619 4.7545 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
620 4.0400 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
621 -3.0884 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
622 -3.8064 0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
623 -3.8064 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
624 -4.5209 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
625 -4.5209 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
626 1 2 2 0 0 0 0
627 1 3 1 0 0 0 0
628 1 4 1 0 0 0 0
629 2 5 1 0 0 0 0
630 2 6 1 0 0 0 0
631 3 7 2 0 0 0 0
632 4 8 1 0 0 0 0
633 5 9 1 0 0 0 0
634 6 10 2 0 0 0 0
635 8 11 1 0 0 0 0
636 9 12 1 0 0 0 0
637 9 13 2 0 0 0 0
638 11 14 1 0 0 0 0
639 12 15 2 0 0 0 0
640 14 16 1 0 0 0 0
641 15 17 1 0 0 0 0
642 16 18 1 0 0 0 0
643 16 19 1 0 0 0 0
644 17 20 1 0 0 0 0
645 17 21 2 0 0 0 0
646 20 22 2 0 0 0 0
647 21 23 1 0 0 0 0
648 22 24 1 0 0 0 0
649 7 10 1 0 0 0 0
650 23 24 2 0 0 0 0
651 M END
652 > <Name>
653 Cinanserin
654
655 > <MolecularFormula>
656 C20H24N2OS
657
658 > <MolecularWeight>
659 340.48
660
661 > <ExactMass>
662 340.1609
663
664 > <HeavyAtoms>
665 24
666
667 > <Rings>
668 2
669
670 > <AromaticRings>
671 2
672
673 > <MolecularVolume>
674 336.22
675
676 > <RotatableBonds>
677 8
678
679 > <HydrogenBondDonors>
680 1
681
682 > <HydrogenBondAcceptors>
683 3
684
685 > <SLogP>
686 4.95
687
688 > <SMR>
689 105.42
690
691 > <TPSA>
692 32.34
693
694 > <Fsp3Carbons>
695 0.25
696
697 > <Sp3Carbons>
698 5
699
700 > <MolecularComplexity>
701 55
702
703 $$$$
704 Cepharanthine
705 NPC 12051113412D
706
707 47 54 0 0 0 0 999 V2000
708 2.5482 -3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
709 2.5464 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
710 1.8338 -3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
711 1.8381 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
712 1.1278 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
713 0.4091 -2.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
714 0.4049 -3.1017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
715 1.1196 -3.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
716 3.2614 -2.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
717 3.2662 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
718 4.0533 -3.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
719 4.5350 -2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
720 4.0454 -2.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
721 1.1119 -2.6943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
722 1.1119 -4.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
723 0.5247 -4.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
724 -0.2741 -4.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
725 -0.8609 -5.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
726 -0.6498 -6.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
727 0.1534 -6.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
728 0.7369 -5.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
729 -0.8703 -6.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
730 -0.4623 -7.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
731 -0.8778 -8.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
732 -0.4704 -9.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
733 0.3512 -9.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
734 0.7638 -8.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
735 0.3539 -7.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736 1.5865 -8.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737 2.2986 -7.8871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
738 3.0151 -8.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
739 3.7252 -7.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
740 3.7248 -7.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
741 2.2920 -7.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
742 3.0079 -6.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
743 3.0062 -5.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
744 2.2893 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
745 1.5727 -5.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
746 1.5780 -6.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
747 2.2945 -8.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
748 3.0178 -9.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
749 2.2820 -4.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
750 2.9941 -4.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
751 1.5824 -4.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
752 -1.7023 -8.3004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
753 -2.1109 -7.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
754 -0.3123 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
755 19 22 1 0 0 0 0
756 22 23 1 0 0 0 0
757 9 2 2 0 0 0 0
758 23 24 2 0 0 0 0
759 2 4 1 0 0 0 0
760 24 25 1 0 0 0 0
761 10 11 1 0 0 0 0
762 25 26 2 0 0 0 0
763 11 12 1 0 0 0 0
764 26 27 1 0 0 0 0
765 12 13 1 0 0 0 0
766 27 28 2 0 0 0 0
767 28 23 1 0 0 0 0
768 13 9 1 0 0 0 0
769 27 29 1 0 0 0 0
770 3 4 2 0 0 0 0
771 29 30 1 0 0 0 0
772 30 31 1 0 0 0 0
773 8 14 1 1 0 0 0
774 3 8 1 0 0 0 0
775 8 15 1 0 0 0 0
776 30 34 1 0 0 0 0
777 31 32 1 0 0 0 0
778 32 33 1 0 0 0 0
779 33 35 1 0 0 0 0
780 4 5 1 0 0 0 0
781 15 16 1 0 0 0 0
782 34 35 2 0 0 0 0
783 5 6 1 0 0 0 0
784 35 36 1 0 0 0 0
785 16 17 2 0 0 0 0
786 36 37 2 0 0 0 0
787 6 7 1 0 0 0 0
788 37 38 1 0 0 0 0
789 17 18 1 0 0 0 0
790 38 39 2 0 0 0 0
791 39 34 1 0 0 0 0
792 7 8 1 0 0 0 0
793 30 40 1 1 0 0 0
794 18 19 2 0 0 0 0
795 31 41 1 0 0 0 0
796 9 10 1 0 0 0 0
797 37 42 1 0 0 0 0
798 19 20 1 0 0 0 0
799 42 43 1 0 0 0 0
800 3 1 1 0 0 0 0
801 38 44 1 0 0 0 0
802 1 44 1 0 0 0 0
803 20 21 2 0 0 0 0
804 24 45 1 0 0 0 0
805 21 16 1 0 0 0 0
806 45 46 1 0 0 0 0
807 1 10 2 0 0 0 0
808 7 47 1 0 0 0 0
809 M END
810 > <Name>
811 Cepharanthine
812
813 > <MolecularFormula>
814 C37H38N2O6
815
816 > <MolecularWeight>
817 606.71
818
819 > <ExactMass>
820 606.2730
821
822 > <HeavyAtoms>
823 45
824
825 > <Rings>
826 9
827
828 > <AromaticRings>
829 4
830
831 > <MolecularVolume>
832 545.44
833
834 > <RotatableBonds>
835 2
836
837 > <HydrogenBondDonors>
838 0
839
840 > <HydrogenBondAcceptors>
841 8
842
843 > <SLogP>
844 7.44
845
846 > <SMR>
847 171.68
848
849 > <TPSA>
850 70.14
851
852 > <Fsp3Carbons>
853 0.35
854
855 > <Sp3Carbons>
856 13
857
858 > <MolecularComplexity>
859 61
860
861 $$$$
862 Rescimetol
863 NPC 12051113412D
864
865 46 51 0 0 0 0 999 V2000
866 0.3849 -2.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
867 0.3837 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
868 1.0964 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
869 1.0946 -2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
870 1.8078 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
871 1.8126 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
872 2.5193 -2.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
873 3.2485 -1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
874 3.2439 -2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
875 4.6907 -1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
876 3.9697 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
877 -0.3275 -2.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
878 -1.0397 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
879 4.6861 -2.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
880 3.9624 -2.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
881 3.9538 -3.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
882 5.4012 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
883 5.3910 -3.3225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
884 4.6662 -3.7282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
885 4.6551 -4.5542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
886 5.3672 -4.9807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
887 6.0920 -4.5750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
888 6.1048 -3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
889 3.9547 -1.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
890 3.9369 -4.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
891 6.7984 -4.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
892 5.3957 -4.0154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
893 5.3629 -5.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
894 3.2307 -4.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
895 3.9248 -5.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
896 3.2070 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
897 7.5064 -4.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
898 8.2230 -4.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
899 7.4979 -3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
900 8.9312 -4.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
901 9.6416 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
902 9.6379 -5.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
903 10.3473 -6.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
904 11.0597 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905 11.0580 -4.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
906 10.3479 -4.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
907 11.7694 -4.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
908 11.7720 -6.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
909 12.4827 -4.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
910 6.0731 -6.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
911 4.6662 -2.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
912 5 6 1 0 0 0 0
913 8 11 1 0 0 0 0
914 18 23 1 0 0 0 0
915 19 20 1 0 0 0 0
916 20 21 1 0 0 0 0
917 21 22 1 0 0 0 0
918 22 23 1 0 0 0 0
919 9 15 1 0 0 0 0
920 15 24 1 1 0 0 0
921 14 10 1 0 0 0 0
922 20 25 1 1 0 0 0
923 10 11 1 0 0 0 0
924 22 26 1 1 0 0 0
925 18 27 1 6 0 0 0
926 1 12 1 0 0 0 0
927 21 28 1 6 0 0 0
928 2 3 1 0 0 0 0
929 25 29 2 0 0 0 0
930 12 13 1 0 0 0 0
931 25 30 1 0 0 0 0
932 14 15 1 0 0 0 0
933 30 31 1 0 0 0 0
934 3 6 2 0 0 0 0
935 26 32 1 0 0 0 0
936 9 7 1 0 0 0 0
937 32 33 1 0 0 0 0
938 7 5 1 0 0 0 0
939 32 34 2 0 0 0 0
940 6 8 1 0 0 0 0
941 33 35 2 0 0 0 0
942 14 17 1 0 0 0 0
943 35 36 1 0 0 0 0
944 15 16 1 0 0 0 0
945 36 37 2 0 0 0 0
946 16 19 1 0 0 0 0
947 37 38 1 0 0 0 0
948 18 17 1 0 0 0 0
949 38 39 2 0 0 0 0
950 18 19 1 0 0 0 0
951 39 40 1 0 0 0 0
952 8 9 2 0 0 0 0
953 40 41 2 0 0 0 0
954 41 36 1 0 0 0 0
955 1 2 2 0 0 0 0
956 40 42 1 0 0 0 0
957 5 4 2 0 0 0 0
958 39 43 1 0 0 0 0
959 4 1 1 0 0 0 0
960 42 44 1 0 0 0 0
961 28 45 1 0 0 0 0
962 19 46 1 6 0 0 0
963 M END
964 > <Name>
965 Rescimetol
966
967 > <MolecularFormula>
968 C33H38N2O8
969
970 > <MolecularWeight>
971 590.66
972
973 > <ExactMass>
974 590.2628
975
976 > <HeavyAtoms>
977 43
978
979 > <Rings>
980 6
981
982 > <AromaticRings>
983 2
984
985 > <MolecularVolume>
986 549.42
987
988 > <RotatableBonds>
989 9
990
991 > <HydrogenBondDonors>
992 2
993
994 > <HydrogenBondAcceptors>
995 10
996
997 > <SLogP>
998 5.52
999
1000 > <SMR>
1001 162.12
1002
1003 > <TPSA>
1004 115.79
1005
1006 > <Fsp3Carbons>
1007 0.45
1008
1009 > <Sp3Carbons>
1010 15
1011
1012 > <MolecularComplexity>
1013 68
1014
1015 $$$$
1016 Scopolamine
1017 NPC 12051113412D
1018
1019 22 25 0 0 1 0 999 V2000
1020 0.0773 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 0.4999 -0.1173 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
1022 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1023 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1024 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1025 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1026 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1027 0.1197 -1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1028 0.8432 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1029 0.8248 -1.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1030 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1031 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1033 2.5379 -3.5029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1034 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1035 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1036 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1037 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1038 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1039 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1040 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1041 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1042 1 2 1 0 0 0 0
1043 3 2 1 1 0 0 0
1044 3 4 1 0 0 0 0
1045 4 5 1 0 0 0 0
1046 5 6 1 0 0 0 0
1047 7 6 1 6 0 0 0
1048 2 7 1 0 0 0 0
1049 7 8 1 0 0 0 0
1050 8 9 1 6 0 0 0
1051 10 9 1 6 0 0 0
1052 3 10 1 0 0 0 0
1053 8 10 1 0 0 0 0
1054 5 11 1 6 0 0 0
1055 11 12 1 0 0 0 0
1056 12 13 2 0 0 0 0
1057 12 14 1 0 0 0 0
1058 14 15 1 0 0 0 0
1059 15 16 1 0 0 0 0
1060 14 17 1 6 0 0 0
1061 17 18 2 0 0 0 0
1062 18 19 1 0 0 0 0
1063 19 20 2 0 0 0 0
1064 20 21 1 0 0 0 0
1065 21 22 2 0 0 0 0
1066 17 22 1 0 0 0 0
1067 M END
1068 > <Name>
1069 Scopolamine
1070
1071 > <MolecularFormula>
1072 C17H21NO4
1073
1074 > <MolecularWeight>
1075 303.35
1076
1077 > <ExactMass>
1078 303.1471
1079
1080 > <HeavyAtoms>
1081 22
1082
1083 > <Rings>
1084 4
1085
1086 > <AromaticRings>
1087 1
1088
1089 > <MolecularVolume>
1090 277.92
1091
1092 > <RotatableBonds>
1093 5
1094
1095 > <HydrogenBondDonors>
1096 1
1097
1098 > <HydrogenBondAcceptors>
1099 5
1100
1101 > <SLogP>
1102 2.63
1103
1104 > <SMR>
1105 82.43
1106
1107 > <TPSA>
1108 62.30
1109
1110 > <Fsp3Carbons>
1111 0.59
1112
1113 > <Sp3Carbons>
1114 10
1115
1116 > <MolecularComplexity>
1117 61
1118
1119 $$$$
1120 Ampicillin
1121 NPC 12051113412D
1122
1123 26 28 0 0 0 0 999 V2000
1124 5.6290 -5.4288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1125 4.8521 -5.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1126 4.1188 -5.4797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1127 4.8528 -6.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1128 4.0975 -4.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1129 3.4994 -5.8680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1130 6.8548 -6.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1131 6.8548 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1132 6.1458 -6.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1133 6.1458 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1134 7.5193 -6.8496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1135 7.5193 -5.7419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1136 7.9269 -6.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1137 8.1617 -7.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1138 5.7560 -7.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1139 8.1543 -8.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1140 8.6845 -7.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1141 8.4409 -6.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 8.4054 -5.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 7.0143 -7.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1144 6.8548 -5.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1145 4.8348 -4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 4.8137 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 4.0549 -2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1148 3.3156 -3.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 3.3403 -4.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1150 3 2 1 0 0 0 0
1151 13 11 1 0 0 0 0
1152 11 14 1 6 0 0 0
1153 15 9 2 0 0 0 0
1154 16 14 2 0 0 0 0
1155 17 14 1 0 0 0 0
1156 18 13 1 0 0 0 0
1157 19 13 1 0 0 0 0
1158 11 20 1 1 0 0 0
1159 8 21 1 6 0 0 0
1160 13 12 1 0 0 0 0
1161 8 10 1 0 0 0 0
1162 8 7 1 0 0 0 0
1163 9 7 1 0 0 0 0
1164 10 9 1 0 0 0 0
1165 11 7 1 0 0 0 0
1166 12 8 1 0 0 0 0
1167 10 1 1 1 0 0 0
1168 4 2 2 0 0 0 0
1169 5 22 2 0 0 0 0
1170 3 5 1 6 0 0 0
1171 22 23 1 0 0 0 0
1172 3 6 1 0 0 0 0
1173 23 24 2 0 0 0 0
1174 24 25 1 0 0 0 0
1175 2 1 1 0 0 0 0
1176 25 26 2 0 0 0 0
1177 26 5 1 0 0 0 0
1178 M END
1179 > <Name>
1180 Ampicillin
1181
1182 > <MolecularFormula>
1183 C16H19N3O4S
1184
1185 > <MolecularWeight>
1186 349.40
1187
1188 > <ExactMass>
1189 349.1096
1190
1191 > <HeavyAtoms>
1192 24
1193
1194 > <Rings>
1195 3
1196
1197 > <AromaticRings>
1198 1
1199
1200 > <MolecularVolume>
1201 308.21
1202
1203 > <RotatableBonds>
1204 4
1205
1206 > <HydrogenBondDonors>
1207 3
1208
1209 > <HydrogenBondAcceptors>
1210 7
1211
1212 > <SLogP>
1213 1.46
1214
1215 > <SMR>
1216 91.08
1217
1218 > <TPSA>
1219 112.73
1220
1221 > <Fsp3Carbons>
1222 0.44
1223
1224 > <Sp3Carbons>
1225 7
1226
1227 > <MolecularComplexity>
1228 59
1229
1230 $$$$
1231 Adenosine triphosphate
1232 NPC 12051113412D
1233
1234 31 33 0 0 1 0 999 V2000
1235 0.4239 -4.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1236 0.4239 -3.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 1.1384 -3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1238 1.1384 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 0.4239 -1.7898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1240 -0.2906 -2.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1241 -1.0752 -1.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1242 -1.5601 -2.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1243 -1.0752 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1244 -0.2906 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1245 -1.3301 -1.1628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1246 -0.8452 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1247 -1.3301 0.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1248 -1.0752 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1249 -0.2682 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1250 -0.0133 1.9129 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1251 -0.7979 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1252 0.7713 1.6579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1253 0.2417 2.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1254 1.0486 2.8690 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1255 0.8771 3.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1256 1.2202 2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1257 1.8556 3.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1258 2.4076 2.4275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1259 3.0207 2.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1260 1.7945 1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1261 2.9597 1.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1262 -2.1147 -0.0828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1263 -2.7822 0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1264 -2.1147 -0.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1265 -2.7822 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1266 1 2 1 0 0 0 0
1267 2 3 2 0 0 0 0
1268 3 4 1 0 0 0 0
1269 4 5 2 0 0 0 0
1270 5 6 1 0 0 0 0
1271 6 7 1 0 0 0 0
1272 7 8 1 0 0 0 0
1273 8 9 2 0 0 0 0
1274 9 10 1 0 0 0 0
1275 2 10 1 0 0 0 0
1276 6 10 2 0 0 0 0
1277 7 11 1 0 0 0 0
1278 11 12 1 1 0 0 0
1279 12 13 1 0 0 0 0
1280 13 14 1 1 0 0 0
1281 14 15 1 0 0 0 0
1282 15 16 1 0 0 0 0
1283 16 17 1 0 0 0 0
1284 16 18 2 0 0 0 0
1285 16 19 1 0 0 0 0
1286 19 20 1 0 0 0 0
1287 20 21 1 0 0 0 0
1288 20 22 2 0 0 0 0
1289 20 23 1 0 0 0 0
1290 23 24 1 0 0 0 0
1291 24 25 1 0 0 0 0
1292 24 26 1 0 0 0 0
1293 24 27 2 0 0 0 0
1294 13 28 1 0 0 0 0
1295 28 29 1 6 0 0 0
1296 28 30 1 0 0 0 0
1297 11 30 1 0 0 0 0
1298 30 31 1 1 0 0 0
1299 M END
1300 > <Name>
1301 Adenosine triphosphate
1302
1303 > <MolecularFormula>
1304 C10H16N5O13P3
1305
1306 > <MolecularWeight>
1307 507.18
1308
1309 > <ExactMass>
1310 506.9957
1311
1312 > <HeavyAtoms>
1313 31
1314
1315 > <Rings>
1316 3
1317
1318 > <AromaticRings>
1319 2
1320
1321 > <MolecularVolume>
1322 340.88
1323
1324 > <RotatableBonds>
1325 8
1326
1327 > <HydrogenBondDonors>
1328 7
1329
1330 > <HydrogenBondAcceptors>
1331 18
1332
1333 > <SLogP>
1334 0.20
1335
1336 > <SMR>
1337 96.95
1338
1339 > <TPSA>
1340 281.20
1341
1342 > <Fsp3Carbons>
1343 0.50
1344
1345 > <Sp3Carbons>
1346 5
1347
1348 > <MolecularComplexity>
1349 76
1350
1351 $$$$
1352 Levopropoxyphene
1353 NPC 12051113412D
1354
1355 25 26 0 0 0 0 999 V2000
1356 0.0413 0.0413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1357 0.0447 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 -0.6706 0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1359 0.3026 0.9630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1360 0.7566 0.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1361 0.7566 -1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1362 -0.6673 -1.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1363 -1.3791 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1364 1.0558 1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1365 -0.3714 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1366 1.4651 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1367 0.7670 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1368 -0.6673 -2.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1369 -2.0978 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1370 -1.3756 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1371 1.0180 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1372 2.1770 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1373 1.4754 -0.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1374 0.0516 -2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1375 -2.8098 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1376 -2.0910 -1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1377 1.8778 2.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1378 0.2579 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1379 2.8957 0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1380 -2.8098 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1381 1 2 1 1 0 0 0
1382 1 3 1 0 0 0 0
1383 1 4 1 0 0 0 0
1384 1 5 1 0 0 0 0
1385 2 6 1 0 0 0 0
1386 2 7 2 0 0 0 0
1387 3 8 1 0 0 0 0
1388 4 9 1 0 0 0 0
1389 4 10 1 1 0 0 0
1390 5 11 1 0 0 0 0
1391 6 12 2 0 0 0 0
1392 7 13 1 0 0 0 0
1393 8 14 2 0 0 0 0
1394 8 15 1 0 0 0 0
1395 9 16 1 0 0 0 0
1396 11 17 1 0 0 0 0
1397 11 18 2 0 0 0 0
1398 12 19 1 0 0 0 0
1399 14 20 1 0 0 0 0
1400 15 21 2 0 0 0 0
1401 16 22 1 0 0 0 0
1402 16 23 1 0 0 0 0
1403 17 24 1 0 0 0 0
1404 20 25 2 0 0 0 0
1405 13 19 2 0 0 0 0
1406 21 25 1 0 0 0 0
1407 M END
1408 > <Name>
1409 Levopropoxyphene
1410
1411 > <MolecularFormula>
1412 C22H29NO2
1413
1414 > <MolecularWeight>
1415 339.47
1416
1417 > <ExactMass>
1418 339.2198
1419
1420 > <HeavyAtoms>
1421 25
1422
1423 > <Rings>
1424 2
1425
1426 > <AromaticRings>
1427 2
1428
1429 > <MolecularVolume>
1430 352.74
1431
1432 > <RotatableBonds>
1433 9
1434
1435 > <HydrogenBondDonors>
1436 0
1437
1438 > <HydrogenBondAcceptors>
1439 3
1440
1441 > <SLogP>
1442 4.56
1443
1444 > <SMR>
1445 102.86
1446
1447 > <TPSA>
1448 29.54
1449
1450 > <Fsp3Carbons>
1451 0.41
1452
1453 > <Sp3Carbons>
1454 9
1455
1456 > <MolecularComplexity>
1457 49
1458
1459 $$$$
1460 Droloxifene
1461 NPC 12051113412D
1462
1463 29 31 0 0 0 0 999 V2000
1464 -0.9775 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1465 -1.6847 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1466 -0.2322 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1467 -0.9775 -1.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1468 -1.6847 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1469 -2.4126 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1470 0.4715 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1471 -0.2322 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1472 -0.2738 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1473 -1.6950 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1474 -0.9741 1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1475 -2.3953 1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1476 -3.1232 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1477 1.1924 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1478 0.4715 1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1479 -0.2738 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1480 -1.6950 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 -0.9741 1.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1482 -2.3987 1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1483 1.1924 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1484 -1.0018 -2.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1485 0.4437 -2.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1486 -1.6847 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1487 1.9203 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1488 2.6552 0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1489 3.3762 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1490 4.0903 0.8181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1491 4.7905 1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1492 4.0903 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1493 1 2 2 0 0 0 0
1494 1 3 1 0 0 0 0
1495 1 4 1 0 0 0 0
1496 2 5 1 0 0 0 0
1497 2 6 1 0 0 0 0
1498 3 7 1 0 0 0 0
1499 3 8 2 0 0 0 0
1500 4 9 1 0 0 0 0
1501 4 10 2 0 0 0 0
1502 5 11 2 0 0 0 0
1503 5 12 1 0 0 0 0
1504 6 13 1 0 0 0 0
1505 7 14 2 0 0 0 0
1506 8 15 1 0 0 0 0
1507 9 16 2 0 0 0 0
1508 10 17 1 0 0 0 0
1509 11 18 1 0 0 0 0
1510 12 19 2 0 0 0 0
1511 14 20 1 0 0 0 0
1512 16 21 1 0 0 0 0
1513 16 22 1 0 0 0 0
1514 18 23 2 0 0 0 0
1515 20 24 1 0 0 0 0
1516 24 25 1 0 0 0 0
1517 25 26 1 0 0 0 0
1518 26 27 1 0 0 0 0
1519 27 28 1 0 0 0 0
1520 27 29 1 0 0 0 0
1521 15 20 2 0 0 0 0
1522 17 21 2 0 0 0 0
1523 19 23 1 0 0 0 0
1524 M END
1525 > <Name>
1526 Droloxifene
1527
1528 > <MolecularFormula>
1529 C26H29NO2
1530
1531 > <MolecularWeight>
1532 387.51
1533
1534 > <ExactMass>
1535 387.2198
1536
1537 > <HeavyAtoms>
1538 29
1539
1540 > <Rings>
1541 3
1542
1543 > <AromaticRings>
1544 3
1545
1546 > <MolecularVolume>
1547 390.76
1548
1549 > <RotatableBonds>
1550 8
1551
1552 > <HydrogenBondDonors>
1553 1
1554
1555 > <HydrogenBondAcceptors>
1556 3
1557
1558 > <SLogP>
1559 6.27
1560
1561 > <SMR>
1562 122.23
1563
1564 > <TPSA>
1565 32.70
1566
1567 > <Fsp3Carbons>
1568 0.23
1569
1570 > <Sp3Carbons>
1571 6
1572
1573 > <MolecularComplexity>
1574 50
1575
1576 $$$$
1577 Estradiol enanthate
1578 NPC 12051113412D
1579
1580 31 34 0 0 0 0 999 V2000
1581 -0.0621 -0.1449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1582 -0.7732 -0.5626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1583 -0.0621 0.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1584 0.7179 -0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1585 -1.5016 -0.1449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1586 -0.7732 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1587 0.7179 0.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1588 -0.7732 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1589 0.0241 1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1590 1.2046 0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1591 -2.2092 -0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1592 -1.5016 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1593 -1.5016 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1594 0.9770 1.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1595 -2.2092 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1596 -2.9376 -0.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1597 -2.9376 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1598 -3.6522 -0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1599 -3.6522 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1600 -4.3666 -1.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1601 -0.0655 -0.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1602 -0.7801 0.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1603 -1.5050 -0.9665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1604 1.7855 1.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1605 2.0476 2.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1606 2.3319 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1607 3.1404 1.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1608 3.6868 0.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1609 4.4954 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1610 5.0418 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1611 5.8503 0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1612 1 2 1 0 0 0 0
1613 1 3 1 0 0 0 0
1614 1 4 1 0 0 0 0
1615 2 5 1 0 0 0 0
1616 2 6 1 0 0 0 0
1617 3 7 1 0 0 0 0
1618 3 8 1 0 0 0 0
1619 3 9 1 1 0 0 0
1620 4 10 1 0 0 0 0
1621 5 11 1 0 0 0 0
1622 5 12 1 0 0 0 0
1623 6 13 1 0 0 0 0
1624 7 14 1 1 0 0 0
1625 11 15 1 0 0 0 0
1626 11 16 2 0 0 0 0
1627 15 17 2 0 0 0 0
1628 16 18 1 0 0 0 0
1629 17 19 1 0 0 0 0
1630 19 20 1 0 0 0 0
1631 7 10 1 0 0 0 0
1632 8 12 1 0 0 0 0
1633 13 15 1 0 0 0 0
1634 18 19 2 0 0 0 0
1635 1 21 1 6 0 0 0
1636 2 22 1 1 0 0 0
1637 5 23 1 6 0 0 0
1638 14 24 1 0 0 0 0
1639 24 25 2 0 0 0 0
1640 24 26 1 0 0 0 0
1641 26 27 1 0 0 0 0
1642 27 28 1 0 0 0 0
1643 28 29 1 0 0 0 0
1644 29 30 1 0 0 0 0
1645 30 31 1 0 0 0 0
1646 M END
1647 > <Name>
1648 Estradiol enanthate
1649
1650 > <MolecularFormula>
1651 C25H36O3
1652
1653 > <MolecularWeight>
1654 384.55
1655
1656 > <ExactMass>
1657 384.2664
1658
1659 > <HeavyAtoms>
1660 28
1661
1662 > <Rings>
1663 4
1664
1665 > <AromaticRings>
1666 1
1667
1668 > <MolecularVolume>
1669 396.53
1670
1671 > <RotatableBonds>
1672 7
1673
1674 > <HydrogenBondDonors>
1675 1
1676
1677 > <HydrogenBondAcceptors>
1678 3
1679
1680 > <SLogP>
1681 6.42
1682
1683 > <SMR>
1684 111.87
1685
1686 > <TPSA>
1687 46.53
1688
1689 > <Fsp3Carbons>
1690 0.72
1691
1692 > <Sp3Carbons>
1693 18
1694
1695 > <MolecularComplexity>
1696 43
1697
1698 $$$$
1699 Gemifloxacin
1700 NPC 12051113412D
1701
1702 28 31 0 0 0 0 999 V2000
1703 -3.2822 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1704 -2.4617 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1705 -2.1262 -1.8413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1706 -1.3057 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1707 -0.7537 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1708 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1709 -0.0862 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1710 -0.8932 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1711 -1.2288 -3.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1712 -2.0492 -3.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1713 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1714 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1715 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1716 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1717 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1718 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1719 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1720 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1722 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1723 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1724 3.2704 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1725 2.4454 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1726 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1728 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1729 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1730 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1731 1 2 1 0 0 0 0
1732 2 3 1 0 0 0 0
1733 3 4 2 0 0 0 0
1734 4 5 1 0 0 0 0
1735 5 6 1 0 0 0 0
1736 6 7 1 0 0 0 0
1737 7 8 1 0 0 0 0
1738 4 8 1 0 0 0 0
1739 8 9 1 0 0 0 0
1740 9 10 1 0 0 0 0
1741 6 11 1 0 0 0 0
1742 11 12 2 0 0 0 0
1743 12 13 1 0 0 0 0
1744 12 14 1 0 0 0 0
1745 14 15 2 0 0 0 0
1746 15 16 1 0 0 0 0
1747 16 17 2 0 0 0 0
1748 16 18 1 0 0 0 0
1749 18 19 2 0 0 0 0
1750 19 20 1 0 0 0 0
1751 20 21 1 0 0 0 0
1752 21 22 1 0 0 0 0
1753 22 23 1 0 0 0 0
1754 21 23 1 0 0 0 0
1755 20 24 1 0 0 0 0
1756 15 24 1 0 0 0 0
1757 24 25 2 0 0 0 0
1758 11 25 1 0 0 0 0
1759 18 26 1 0 0 0 0
1760 26 27 1 0 0 0 0
1761 26 28 2 0 0 0 0
1762 M END
1763 > <Name>
1764 Gemifloxacin
1765
1766 > <MolecularFormula>
1767 C18H20FN5O4
1768
1769 > <MolecularWeight>
1770 389.38
1771
1772 > <ExactMass>
1773 389.1499
1774
1775 > <HeavyAtoms>
1776 28
1777
1778 > <Rings>
1779 4
1780
1781 > <AromaticRings>
1782 2
1783
1784 > <MolecularVolume>
1785 326.47
1786
1787 > <RotatableBonds>
1788 5
1789
1790 > <HydrogenBondDonors>
1791 2
1792
1793 > <HydrogenBondAcceptors>
1794 9
1795
1796 > <SLogP>
1797 2.72
1798
1799 > <SMR>
1800 101.97
1801
1802 > <TPSA>
1803 123.04
1804
1805 > <Fsp3Carbons>
1806 0.44
1807
1808 > <Sp3Carbons>
1809 8
1810
1811 > <MolecularComplexity>
1812 88
1813
1814 $$$$
1815 Pravastatin
1816 NPC 12051113412D
1817
1818 31 32 0 0 0 0 999 V2000
1819 2.1486 -4.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1820 2.8627 -3.8221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1821 1.4381 -3.8152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1822 2.1452 -5.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1823 3.5768 -4.2395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1824 2.9048 -2.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1825 0.7240 -4.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1826 1.4312 -2.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1827 1.4381 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1828 2.8558 -5.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1829 3.5734 -5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1830 4.2944 -3.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1831 3.6154 -2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1832 0.7240 -5.0605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1833 0.7137 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1834 0.0099 -5.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1835 -0.0004 -2.9907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1836 0.7102 -1.7523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1837 -0.7111 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1838 -0.0004 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1839 -1.4252 -2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1840 2.1417 -3.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1841 4.3318 -2.4490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1842 5.0449 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1843 5.7613 -2.4435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1844 6.4745 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1845 7.1908 -2.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1846 7.9039 -2.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1847 7.1940 -3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1848 5.7645 -3.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1849 4.3349 -3.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1850 4 10 1 0 0 0 0
1851 5 11 1 0 0 0 0
1852 5 12 1 1 0 0 0
1853 6 13 1 0 0 0 0
1854 7 14 1 0 0 0 0
1855 8 15 1 0 0 0 0
1856 14 16 1 1 0 0 0
1857 15 17 1 0 0 0 0
1858 15 18 2 0 0 0 0
1859 17 19 1 0 0 0 0
1860 17 20 1 1 0 0 0
1861 19 21 1 0 0 0 0
1862 9 14 1 0 0 0 0
1863 10 11 2 0 0 0 0
1864 1 22 1 1 0 0 0
1865 13 23 1 0 0 0 0
1866 1 2 1 0 0 0 0
1867 23 24 1 0 0 0 0
1868 1 3 1 0 0 0 0
1869 24 25 1 0 0 0 0
1870 1 4 1 0 0 0 0
1871 25 26 1 0 0 0 0
1872 2 5 1 0 0 0 0
1873 26 27 1 0 0 0 0
1874 2 6 1 1 0 0 0
1875 27 28 2 0 0 0 0
1876 3 7 1 0 0 0 0
1877 27 29 1 0 0 0 0
1878 3 8 1 6 0 0 0
1879 25 30 1 6 0 0 0
1880 4 9 2 0 0 0 0
1881 23 31 1 6 0 0 0
1882 M END
1883 > <Name>
1884 Pravastatin
1885
1886 > <MolecularFormula>
1887 C23H36O7
1888
1889 > <MolecularWeight>
1890 424.53
1891
1892 > <ExactMass>
1893 424.2461
1894
1895 > <HeavyAtoms>
1896 30
1897
1898 > <Rings>
1899 2
1900
1901 > <AromaticRings>
1902 0
1903
1904 > <MolecularVolume>
1905 432.71
1906
1907 > <RotatableBonds>
1908 11
1909
1910 > <HydrogenBondDonors>
1911 4
1912
1913 > <HydrogenBondAcceptors>
1914 7
1915
1916 > <SLogP>
1917 3.59
1918
1919 > <SMR>
1920 113.49
1921
1922 > <TPSA>
1923 124.29
1924
1925 > <Fsp3Carbons>
1926 0.74
1927
1928 > <Sp3Carbons>
1929 17
1930
1931 > <MolecularComplexity>
1932 44
1933
1934 $$$$
1935 Neomycin
1936 NPC 12051113412D
1937
1938 22 23 0 0 1 0 999 V2000
1939 -0.6170 -2.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1940 -1.3315 -1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1941 -1.3315 -0.8062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1942 -0.6170 -0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1943 -0.6170 0.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1944 0.0974 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1945 0.8119 0.4313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1946 0.8119 -0.3937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1947 0.0974 -0.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1948 1.5264 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1949 2.2408 -0.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1950 2.9553 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1951 2.2408 0.4312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1952 2.9553 0.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1953 1.5264 0.8437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1954 1.5264 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1955 -1.3315 0.8438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1956 -1.3315 1.6688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1957 -2.0460 0.4313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1958 -2.7605 0.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1959 -2.0460 -0.3937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1960 -2.7605 -0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1961 1 2 1 0 0 0 0
1962 3 2 1 6 0 0 0
1963 3 4 1 0 0 0 0
1964 4 5 1 0 0 0 0
1965 5 6 1 1 0 0 0
1966 7 6 1 1 0 0 0
1967 7 8 1 0 0 0 0
1968 8 9 1 6 0 0 0
1969 8 10 1 0 0 0 0
1970 10 11 1 0 0 0 0
1971 11 12 1 6 0 0 0
1972 11 13 1 0 0 0 0
1973 13 14 1 1 0 0 0
1974 13 15 1 0 0 0 0
1975 7 15 1 0 0 0 0
1976 15 16 1 6 0 0 0
1977 5 17 1 0 0 0 0
1978 17 18 1 1 0 0 0
1979 17 19 1 0 0 0 0
1980 19 20 1 6 0 0 0
1981 19 21 1 0 0 0 0
1982 3 21 1 0 0 0 0
1983 21 22 1 1 0 0 0
1984 M END
1985 > <Name>
1986 Neomycin
1987
1988 > <MolecularFormula>
1989 C12H26N4O6
1990
1991 > <MolecularWeight>
1992 322.36
1993
1994 > <ExactMass>
1995 322.1852
1996
1997 > <HeavyAtoms>
1998 22
1999
2000 > <Rings>
2001 2
2002
2003 > <AromaticRings>
2004 0
2005
2006 > <MolecularVolume>
2007 288.18
2008
2009 > <RotatableBonds>
2010 3
2011
2012 > <HydrogenBondDonors>
2013 8
2014
2015 > <HydrogenBondAcceptors>
2016 10
2017
2018 > <SLogP>
2019 -1.97
2020
2021 > <SMR>
2022 80.77
2023
2024 > <TPSA>
2025 205.53
2026
2027 > <Fsp3Carbons>
2028 1.00
2029
2030 > <Sp3Carbons>
2031 12
2032
2033 > <MolecularComplexity>
2034 46
2035
2036 $$$$
2037 Betamethasone acetate
2038 NPC 12051113412D
2039
2040 33 36 0 0 0 0 999 V2000
2041 1.4438 -2.2360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2042 2.1156 -2.6049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2043 0.7335 -2.6676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2044 1.4402 -1.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2045 1.4647 -2.7929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2046 2.8361 -2.1768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2047 2.1156 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2048 0.7335 -3.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2049 -0.0079 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2050 0.6048 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2051 2.0807 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2052 1.0921 -0.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2053 2.8361 -1.3900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2054 3.6332 -2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2055 1.4820 -3.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2056 0.0444 -3.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2057 -0.6831 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2058 3.5949 -1.0907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2059 2.6377 -0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2060 4.0857 -1.7207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2061 -0.6831 -3.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2062 3.9256 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2063 4.5765 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2064 4.8933 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2065 -1.4142 -3.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2066 4.6950 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2067 3.4940 0.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2068 4.8863 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2069 2.1086 -1.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2070 3.1007 -3.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2071 5.6846 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2072 6.1894 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2073 6.1894 0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2074 1 4 1 0 0 0 0
2075 1 5 1 6 0 0 0
2076 2 6 1 0 0 0 0
2077 2 7 1 0 0 0 0
2078 3 8 1 0 0 0 0
2079 3 9 1 0 0 0 0
2080 3 10 1 1 0 0 0
2081 4 11 1 0 0 0 0
2082 4 12 1 1 0 0 0
2083 6 13 1 0 0 0 0
2084 6 14 1 0 0 0 0
2085 7 15 1 0 0 0 0
2086 8 16 2 0 0 0 0
2087 9 17 2 0 0 0 0
2088 13 18 1 0 0 0 0
2089 13 19 1 1 0 0 0
2090 14 20 1 0 0 0 0
2091 16 21 1 0 0 0 0
2092 18 22 1 0 0 0 0
2093 18 23 1 6 0 0 0
2094 20 24 1 6 0 0 0
2095 21 25 2 0 0 0 0
2096 22 26 1 0 0 0 0
2097 22 27 2 0 0 0 0
2098 26 28 1 0 0 0 0
2099 8 15 1 0 0 0 0
2100 11 13 1 0 0 0 0
2101 17 21 1 0 0 0 0
2102 18 20 1 0 0 0 0
2103 2 29 1 1 0 0 0
2104 6 30 1 6 0 0 0
2105 1 2 1 0 0 0 0
2106 31 32 1 0 0 0 0
2107 1 3 1 0 0 0 0
2108 31 33 2 0 0 0 0
2109 28 31 1 0 0 0 0
2110 M END
2111 > <Name>
2112 Betamethasone acetate
2113
2114 > <MolecularFormula>
2115 C24H31FO6
2116
2117 > <MolecularWeight>
2118 434.50
2119
2120 > <ExactMass>
2121 434.2105
2122
2123 > <HeavyAtoms>
2124 31
2125
2126 > <Rings>
2127 4
2128
2129 > <AromaticRings>
2130 0
2131
2132 > <MolecularVolume>
2133 419.93
2134
2135 > <RotatableBonds>
2136 4
2137
2138 > <HydrogenBondDonors>
2139 2
2140
2141 > <HydrogenBondAcceptors>
2142 6
2143
2144 > <SLogP>
2145 3.61
2146
2147 > <SMR>
2148 111.52
2149
2150 > <TPSA>
2151 100.90
2152
2153 > <Fsp3Carbons>
2154 0.71
2155
2156 > <Sp3Carbons>
2157 17
2158
2159 > <MolecularComplexity>
2160 51
2161
2162 $$$$
2163 Dutasteride
2164 NPC 12051113412D
2165
2166 40 44 0 0 0 0 999 V2000
2167 -0.8542 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2168 -0.8542 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2169 -0.1421 -3.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2170 -0.1421 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2171 0.5699 -1.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2172 0.5664 -2.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2173 1.2751 -3.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2174 1.9919 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2175 1.2821 -1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2176 1.9955 -1.8817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2177 2.0125 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2178 2.7258 -0.6491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2179 2.7123 -1.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2180 4.1457 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2181 4.1592 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2182 3.4471 -0.2410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2183 3.4594 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2184 4.1799 0.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2185 2.7512 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2186 4.8882 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2187 4.8725 -0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2188 5.5798 -0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2189 6.3014 -0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2190 6.3111 0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2191 5.6031 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2192 5.6108 1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2193 5.6185 2.6179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2194 4.7859 1.8007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2195 6.4358 1.7852 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2196 5.5670 -1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2197 5.5543 -2.3321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2198 6.3919 -1.5200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2199 4.7421 -1.4944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2200 -1.5680 -3.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2201 0.5205 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2202 2.6667 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2203 0.5583 -3.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2204 2.7042 -2.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2205 1.2399 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2206 1.9875 -1.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2207 17 18 1 0 0 0 0
2208 8 10 1 0 0 0 0
2209 17 19 2 0 0 0 0
2210 9 10 1 0 0 0 0
2211 18 20 1 0 0 0 0
2212 3 6 1 0 0 0 0
2213 20 21 2 0 0 0 0
2214 5 4 1 0 0 0 0
2215 21 22 1 0 0 0 0
2216 5 6 1 0 0 0 0
2217 22 23 2 0 0 0 0
2218 9 39 1 0 0 0 0
2219 23 24 1 0 0 0 0
2220 10 13 1 0 0 0 0
2221 24 25 2 0 0 0 0
2222 25 20 1 0 0 0 0
2223 12 11 1 0 0 0 0
2224 25 26 1 0 0 0 0
2225 11 39 1 0 0 0 0
2226 26 27 1 0 0 0 0
2227 12 13 1 0 0 0 0
2228 26 28 1 0 0 0 0
2229 26 29 1 0 0 0 0
2230 1 2 1 0 0 0 0
2231 22 30 1 0 0 0 0
2232 1 4 2 0 0 0 0
2233 30 31 1 0 0 0 0
2234 2 3 1 0 0 0 0
2235 30 32 1 0 0 0 0
2236 5 9 1 0 0 0 0
2237 30 33 1 0 0 0 0
2238 14 15 1 0 0 0 0
2239 2 34 2 0 0 0 0
2240 15 16 1 0 0 0 0
2241 5 35 1 1 0 0 0
2242 16 12 1 0 0 0 0
2243 12 36 1 1 0 0 0
2244 13 14 1 0 0 0 0
2245 6 37 1 6 0 0 0
2246 6 7 1 0 0 0 0
2247 13 38 1 6 0 0 0
2248 16 17 1 1 0 0 0
2249 7 8 1 0 0 0 0
2250 10 40 1 1 0 0 0
2251 M END
2252 > <Name>
2253 Dutasteride
2254
2255 > <MolecularFormula>
2256 C27H30F6N2O2
2257
2258 > <MolecularWeight>
2259 528.53
2260
2261 > <ExactMass>
2262 528.2211
2263
2264 > <HeavyAtoms>
2265 37
2266
2267 > <Rings>
2268 5
2269
2270 > <AromaticRings>
2271 1
2272
2273 > <MolecularVolume>
2274 463.12
2275
2276 > <RotatableBonds>
2277 4
2278
2279 > <HydrogenBondDonors>
2280 2
2281
2282 > <HydrogenBondAcceptors>
2283 4
2284
2285 > <SLogP>
2286 6.86
2287
2288 > <SMR>
2289 124.53
2290
2291 > <TPSA>
2292 58.20
2293
2294 > <Fsp3Carbons>
2295 0.63
2296
2297 > <Sp3Carbons>
2298 17
2299
2300 > <MolecularComplexity>
2301 59
2302
2303 $$$$
2304 Nabilone
2305 NPC 12051113412D
2306
2307 27 29 0 0 1 0 999 V2000
2308 -4.6480 -4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2309 -4.2355 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 -3.4105 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2311 -2.9980 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2312 -2.1730 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2313 -1.7605 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2314 -0.9355 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2315 -0.9355 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2316 -0.9355 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2317 -0.1105 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2318 0.3020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2319 1.1270 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2320 1.5395 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2321 1.5395 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2322 2.3645 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2323 2.7770 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2324 3.6020 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2325 4.0145 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2326 4.0145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2327 3.6020 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2328 2.7770 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2329 2.3645 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2330 3.1397 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2331 2.2212 -4.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2332 1.5395 -3.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2333 1.1270 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2334 0.3020 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2335 1 2 1 0 0 0 0
2336 2 3 1 0 0 0 0
2337 3 4 1 0 0 0 0
2338 4 5 1 0 0 0 0
2339 5 6 1 0 0 0 0
2340 6 7 1 0 0 0 0
2341 7 8 1 0 0 0 0
2342 7 9 1 0 0 0 0
2343 7 10 1 0 0 0 0
2344 10 11 2 0 0 0 0
2345 11 12 1 0 0 0 0
2346 12 13 1 0 0 0 0
2347 12 14 2 0 0 0 0
2348 14 15 1 0 0 0 0
2349 15 16 1 6 0 0 0
2350 16 17 1 0 0 0 0
2351 17 18 2 0 0 0 0
2352 17 19 1 0 0 0 0
2353 19 20 1 0 0 0 0
2354 21 20 1 1 0 0 0
2355 15 21 1 0 0 0 0
2356 21 22 1 0 0 0 0
2357 22 23 1 0 0 0 0
2358 22 24 1 0 0 0 0
2359 22 25 1 0 0 0 0
2360 25 26 1 0 0 0 0
2361 14 26 1 0 0 0 0
2362 26 27 2 0 0 0 0
2363 10 27 1 0 0 0 0
2364 M END
2365 > <Name>
2366 Nabilone
2367
2368 > <MolecularFormula>
2369 C24H36O3
2370
2371 > <MolecularWeight>
2372 372.54
2373
2374 > <ExactMass>
2375 372.2664
2376
2377 > <HeavyAtoms>
2378 27
2379
2380 > <Rings>
2381 3
2382
2383 > <AromaticRings>
2384 1
2385
2386 > <MolecularVolume>
2387 391.59
2388
2389 > <RotatableBonds>
2390 6
2391
2392 > <HydrogenBondDonors>
2393 1
2394
2395 > <HydrogenBondAcceptors>
2396 3
2397
2398 > <SLogP>
2399 6.55
2400
2401 > <SMR>
2402 110.20
2403
2404 > <TPSA>
2405 48.60
2406
2407 > <Fsp3Carbons>
2408 0.71
2409
2410 > <Sp3Carbons>
2411 17
2412
2413 > <MolecularComplexity>
2414 47
2415
2416 $$$$
2417 Rosuvastatin
2418 NPC 12051113412D
2419
2420 33 34 0 0 1 0 999 V2000
2421 0.7578 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2422 1.4722 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2423 2.1867 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2424 1.4722 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2425 2.1867 -0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2426 2.1867 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2427 1.4722 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2428 0.7578 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2429 0.0433 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2430 0.0433 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2431 -0.6712 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2432 -1.3856 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2433 -2.1001 2.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2434 -1.3856 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2435 -0.6712 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2436 0.7578 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2437 0.0433 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2438 -0.6712 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2439 -1.3856 -0.7500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2440 -1.3856 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2441 -2.1001 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2442 -2.8146 -0.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2443 -2.8146 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2444 -3.5291 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2445 -4.2435 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2446 -4.2435 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2447 -4.9580 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2448 2.9012 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2449 2.9012 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2450 3.6157 0.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2451 4.0282 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2452 3.2032 -0.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2453 4.3301 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2454 1 2 1 0 0 0 0
2455 2 3 1 0 0 0 0
2456 2 4 1 0 0 0 0
2457 4 5 1 0 0 0 0
2458 5 6 2 0 0 0 0
2459 6 7 1 0 0 0 0
2460 7 8 2 0 0 0 0
2461 8 9 1 0 0 0 0
2462 9 10 1 0 0 0 0
2463 10 11 2 0 0 0 0
2464 11 12 1 0 0 0 0
2465 12 13 1 0 0 0 0
2466 12 14 2 0 0 0 0
2467 14 15 1 0 0 0 0
2468 9 15 2 0 0 0 0
2469 8 16 1 0 0 0 0
2470 4 16 2 0 0 0 0
2471 17 16 1 0 0 0 0
2472 17 18 2 0 0 0 0
2473 18 19 1 0 0 0 0
2474 19 20 1 6 0 0 0
2475 19 21 1 0 0 0 0
2476 21 22 1 0 0 0 0
2477 22 23 1 1 0 0 0
2478 22 24 1 0 0 0 0
2479 24 25 1 0 0 0 0
2480 25 26 1 0 0 0 0
2481 25 27 2 0 0 0 0
2482 6 28 1 0 0 0 0
2483 28 29 1 0 0 0 0
2484 28 30 1 0 0 0 0
2485 30 31 1 0 0 0 0
2486 30 32 2 0 0 0 0
2487 30 33 2 0 0 0 0
2488 M END
2489 > <Name>
2490 Rosuvastatin
2491
2492 > <MolecularFormula>
2493 C22H28FN3O6S
2494
2495 > <MolecularWeight>
2496 481.54
2497
2498 > <ExactMass>
2499 481.1683
2500
2501 > <HeavyAtoms>
2502 33
2503
2504 > <Rings>
2505 2
2506
2507 > <AromaticRings>
2508 2
2509
2510 > <MolecularVolume>
2511 431.84
2512
2513 > <RotatableBonds>
2514 9
2515
2516 > <HydrogenBondDonors>
2517 3
2518
2519 > <HydrogenBondAcceptors>
2520 9
2521
2522 > <SLogP>
2523 4.06
2524
2525 > <SMR>
2526 123.75
2527
2528 > <TPSA>
2529 140.92
2530
2531 > <Fsp3Carbons>
2532 0.41
2533
2534 > <Sp3Carbons>
2535 9
2536
2537 > <MolecularComplexity>
2538 84
2539
2540 $$$$
2541 Natamycin
2542 NPC 12051113412D
2543
2544 48 51 0 0 0 0 999 V2000
2545 -2.5732 0.9664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2546 -1.8638 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2547 -2.5732 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2548 -3.2635 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2549 -1.2042 0.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2550 -1.8638 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2551 -1.8867 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2552 -3.2635 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2553 -3.9768 1.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2554 -3.2635 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2555 -1.2042 1.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2556 -1.1964 -0.6903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2557 -0.5370 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2558 -1.2196 2.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2559 -1.1964 -1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2560 -0.6213 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2561 0.1572 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2562 -1.1964 -3.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2563 0.1036 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 0.8513 2.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2565 0.1534 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2566 -1.8983 -4.0381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2567 -1.8983 -2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2568 0.8513 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2569 1.5302 1.7449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2570 -3.2635 -4.0420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2571 -1.9703 -3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2572 -3.2635 -2.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2573 1.6413 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2574 2.2089 2.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2575 1.5186 2.6307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2576 -3.9422 -3.1676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2577 -3.2635 -3.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2578 -3.2635 -1.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2579 2.4313 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2580 2.8953 1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2581 -3.9422 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2582 3.0641 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2583 3.6316 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2584 3.8079 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2585 4.3295 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2586 4.5520 -0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2587 4.3295 0.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2588 4.9776 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2589 5.1771 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2590 5.1771 0.4449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2591 6.1434 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2592 -0.4021 -3.3805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2593 1 2 1 0 0 0 0
2594 1 3 1 0 0 0 0
2595 1 4 1 6 0 0 0
2596 2 5 1 0 0 0 0
2597 2 6 1 0 0 0 0
2598 3 7 1 0 0 0 0
2599 3 8 1 1 0 0 0
2600 4 9 1 0 0 0 0
2601 4 10 2 0 0 0 0
2602 5 11 1 0 0 0 0
2603 6 12 1 0 0 0 0
2604 11 13 1 0 0 0 0
2605 11 14 1 6 0 0 0
2606 12 15 1 6 0 0 0
2607 12 16 1 0 0 0 0
2608 13 17 1 0 0 0 0
2609 15 18 1 0 0 0 0
2610 16 19 2 0 0 0 0
2611 17 20 1 0 0 0 0
2612 17 21 1 6 0 0 0
2613 18 22 1 1 0 0 0
2614 18 23 1 0 0 0 0
2615 19 24 1 0 0 0 0
2616 20 25 1 0 0 0 0
2617 22 26 1 0 0 0 0
2618 22 27 1 0 0 0 0
2619 23 28 1 0 0 0 0
2620 24 29 2 0 0 0 0
2621 25 30 1 0 0 0 0
2622 25 31 1 6 0 0 0
2623 32 26 1 1 0 0 0
2624 26 33 1 0 0 0 0
2625 28 34 1 1 0 0 0
2626 29 35 1 0 0 0 0
2627 30 36 1 0 0 0 0
2628 32 37 1 0 0 0 0
2629 35 38 2 0 0 0 0
2630 36 39 2 0 0 0 0
2631 38 40 1 0 0 0 0
2632 39 41 1 0 0 0 0
2633 40 42 2 0 0 0 0
2634 41 43 1 0 0 0 0
2635 41 44 2 0 0 0 0
2636 42 45 1 0 0 0 0
2637 43 46 1 0 0 0 0
2638 46 47 1 6 0 0 0
2639 7 11 1 0 0 0 0
2640 28 32 1 0 0 0 0
2641 30 31 1 6 0 0 0
2642 45 46 1 0 0 0 0
2643 18 48 1 1 0 0 0
2644 M END
2645 > <Name>
2646 Natamycin
2647
2648 > <MolecularFormula>
2649 C33H47NO13
2650
2651 > <MolecularWeight>
2652 665.73
2653
2654 > <ExactMass>
2655 665.3047
2656
2657 > <HeavyAtoms>
2658 47
2659
2660 > <Rings>
2661 4
2662
2663 > <AromaticRings>
2664 0
2665
2666 > <MolecularVolume>
2667 636.81
2668
2669 > <RotatableBonds>
2670 3
2671
2672 > <HydrogenBondDonors>
2673 7
2674
2675 > <HydrogenBondAcceptors>
2676 14
2677
2678 > <SLogP>
2679 3.84
2680
2681 > <SMR>
2682 171.82
2683
2684 > <TPSA>
2685 237.20
2686
2687 > <Fsp3Carbons>
2688 0.64
2689
2690 > <Sp3Carbons>
2691 21
2692
2693 > <MolecularComplexity>
2694 56
2695
2696 $$$$
2697 Testosterone ketolaurate
2698 NPC 12051113412D
2699
2700 38 41 0 0 0 0 999 V2000
2701 -2.5563 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2702 -2.5563 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2703 -1.8436 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2704 -1.8436 -1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2705 -1.1310 -1.7973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2706 -1.1300 -2.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2707 -0.4184 -3.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2708 0.2967 -2.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2709 -0.4205 -1.3812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2710 0.2953 -1.8001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2711 0.3032 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2712 -0.4197 -0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2713 1.0191 -0.5632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2714 1.0089 -1.3928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2715 1.8072 -0.3219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2716 -3.2734 -3.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2717 -1.1384 -0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2718 0.2877 -0.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2719 1.0134 0.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2720 2.1255 0.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2721 2.9451 0.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2722 3.4387 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2723 4.2583 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2724 4.7519 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2725 5.5698 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2726 6.0635 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2727 6.8814 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2728 7.3750 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2729 8.1929 -1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2730 8.6866 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2731 9.5046 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2732 9.9982 -2.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2733 3.2654 1.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2734 4.5786 0.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2735 -0.4254 -2.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2736 1.0009 -2.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2737 1.7908 -1.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2738 2.2842 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2739 7 8 1 0 0 0 0
2740 2 16 2 0 0 0 0
2741 8 10 1 0 0 0 0
2742 5 17 1 1 0 0 0
2743 9 10 1 0 0 0 0
2744 10 18 1 1 0 0 0
2745 3 6 2 0 0 0 0
2746 13 19 1 1 0 0 0
2747 5 4 1 0 0 0 0
2748 15 20 1 1 0 0 0
2749 5 6 1 0 0 0 0
2750 20 21 1 0 0 0 0
2751 21 22 1 0 0 0 0
2752 9 12 1 0 0 0 0
2753 22 23 1 0 0 0 0
2754 10 14 1 0 0 0 0
2755 23 24 1 0 0 0 0
2756 13 11 1 0 0 0 0
2757 24 25 1 0 0 0 0
2758 11 12 1 0 0 0 0
2759 25 26 1 0 0 0 0
2760 26 27 1 0 0 0 0
2761 1 2 1 0 0 0 0
2762 27 28 1 0 0 0 0
2763 1 4 1 0 0 0 0
2764 28 29 1 0 0 0 0
2765 2 3 1 0 0 0 0
2766 29 30 1 0 0 0 0
2767 5 9 1 0 0 0 0
2768 30 31 1 0 0 0 0
2769 6 7 1 0 0 0 0
2770 31 32 1 0 0 0 0
2771 21 33 2 0 0 0 0
2772 23 34 2 0 0 0 0
2773 9 35 1 6 0 0 0
2774 14 36 1 6 0 0 0
2775 14 37 1 0 0 0 0
2776 13 14 1 0 0 0 0
2777 15 13 1 0 0 0 0
2778 37 38 1 0 0 0 0
2779 15 38 1 0 0 0 0
2780 M END
2781 > <Name>
2782 Testosterone ketolaurate
2783
2784 > <MolecularFormula>
2785 C31H48O4
2786
2787 > <MolecularWeight>
2788 484.71
2789
2790 > <ExactMass>
2791 484.3553
2792
2793 > <HeavyAtoms>
2794 35
2795
2796 > <Rings>
2797 4
2798
2799 > <AromaticRings>
2800 0
2801
2802 > <MolecularVolume>
2803 520.02
2804
2805 > <RotatableBonds>
2806 12
2807
2808 > <HydrogenBondDonors>
2809 0
2810
2811 > <HydrogenBondAcceptors>
2812 4
2813
2814 > <SLogP>
2815 7.82
2816
2817 > <SMR>
2818 139.34
2819
2820 > <TPSA>
2821 60.44
2822
2823 > <Fsp3Carbons>
2824 0.84
2825
2826 > <Sp3Carbons>
2827 26
2828
2829 > <MolecularComplexity>
2830 39
2831
2832 $$$$
2833 Epristeride
2834 NPC 12051113412D
2835
2836 32 35 0 0 0 0 999 V2000
2837 -1.5809 -4.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2838 -1.5809 -5.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2839 -0.8680 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2840 -0.8680 -4.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2841 -0.1553 -4.7718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2842 -0.1543 -5.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2843 0.5576 -6.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2844 1.2728 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2845 0.5555 -4.3556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2846 1.2675 -4.7722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2847 1.2753 -3.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2848 0.5563 -3.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2849 1.9874 -3.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2850 1.9768 -4.3626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2851 2.7752 -3.2930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2852 -2.2983 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2853 -3.0157 -5.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2854 -2.3025 -6.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2855 0.5506 -5.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2856 1.9688 -5.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2857 -0.1627 -3.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2858 1.2596 -3.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2859 1.9813 -2.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2860 3.0513 -2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2861 2.5157 -1.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2862 3.8637 -2.3597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2863 4.3953 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2864 4.1121 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2865 5.2076 -2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2866 4.9269 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2867 2.7580 -4.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2868 3.2514 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2869 5 9 1 0 0 0 0
2870 6 7 2 0 0 0 0
2871 7 8 1 0 0 0 0
2872 2 16 1 0 0 0 0
2873 8 10 1 0 0 0 0
2874 16 17 1 0 0 0 0
2875 9 10 1 0 0 0 0
2876 16 18 2 0 0 0 0
2877 3 6 1 0 0 0 0
2878 9 19 1 6 0 0 0
2879 5 4 1 0 0 0 0
2880 14 20 1 6 0 0 0
2881 5 6 1 0 0 0 0
2882 5 21 1 1 0 0 0
2883 10 22 1 1 0 0 0
2884 9 12 1 0 0 0 0
2885 13 23 1 1 0 0 0
2886 10 14 1 0 0 0 0
2887 15 24 1 1 0 0 0
2888 13 11 1 0 0 0 0
2889 24 25 2 0 0 0 0
2890 11 12 1 0 0 0 0
2891 24 26 1 0 0 0 0
2892 26 27 1 0 0 0 0
2893 1 2 1 0 0 0 0
2894 27 28 1 0 0 0 0
2895 1 4 1 0 0 0 0
2896 27 29 1 0 0 0 0
2897 2 3 2 0 0 0 0
2898 27 30 1 0 0 0 0
2899 14 31 1 0 0 0 0
2900 13 14 1 0 0 0 0
2901 15 13 1 0 0 0 0
2902 31 32 1 0 0 0 0
2903 15 32 1 0 0 0 0
2904 M END
2905 > <Name>
2906 Epristeride
2907
2908 > <MolecularFormula>
2909 C25H37NO3
2910
2911 > <MolecularWeight>
2912 399.57
2913
2914 > <ExactMass>
2915 399.2773
2916
2917 > <HeavyAtoms>
2918 29
2919
2920 > <Rings>
2921 4
2922
2923 > <AromaticRings>
2924 0
2925
2926 > <MolecularVolume>
2927 418.43
2928
2929 > <RotatableBonds>
2930 3
2931
2932 > <HydrogenBondDonors>
2933 2
2934
2935 > <HydrogenBondAcceptors>
2936 4
2937
2938 > <SLogP>
2939 5.39
2940
2941 > <SMR>
2942 114.70
2943
2944 > <TPSA>
2945 66.40
2946
2947 > <Fsp3Carbons>
2948 0.76
2949
2950 > <Sp3Carbons>
2951 19
2952
2953 > <MolecularComplexity>
2954 50
2955
2956 $$$$
2957 Tretoquinol
2958 NPC 12051113412D
2959
2960 25 27 0 0 0 0 999 V2000
2961 0.3292 -3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2962 1.0423 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2963 1.0423 -2.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2964 0.3292 -2.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2965 -0.3839 -3.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2966 -0.3814 -2.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2967 -1.0929 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2968 -1.8076 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2969 -1.8061 -3.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2970 -1.0940 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2971 -2.5289 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2972 -2.5247 -3.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2973 0.3213 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2974 1.0349 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2975 1.7527 -1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2976 2.4658 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2977 2.4616 0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2978 1.7384 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2979 1.0283 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2980 1.7319 1.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2981 2.4455 1.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2982 3.1716 0.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2983 3.1674 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2984 3.1757 -1.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2985 3.8893 -0.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2986 9 12 1 0 0 0 0
2987 5 6 2 0 0 0 0
2988 4 13 1 1 0 0 0
2989 5 1 1 0 0 0 0
2990 13 14 1 0 0 0 0
2991 6 7 1 0 0 0 0
2992 14 15 2 0 0 0 0
2993 1 2 1 0 0 0 0
2994 15 16 1 0 0 0 0
2995 7 8 2 0 0 0 0
2996 16 17 2 0 0 0 0
2997 2 3 1 0 0 0 0
2998 17 18 1 0 0 0 0
2999 8 9 1 0 0 0 0
3000 18 19 2 0 0 0 0
3001 19 14 1 0 0 0 0
3002 3 4 1 0 0 0 0
3003 18 20 1 0 0 0 0
3004 9 10 2 0 0 0 0
3005 20 21 1 0 0 0 0
3006 10 5 1 0 0 0 0
3007 17 22 1 0 0 0 0
3008 22 23 1 0 0 0 0
3009 8 11 1 0 0 0 0
3010 16 24 1 0 0 0 0
3011 6 4 1 0 0 0 0
3012 24 25 1 0 0 0 0
3013 M END
3014 > <Name>
3015 Tretoquinol
3016
3017 > <MolecularFormula>
3018 C19H23NO5
3019
3020 > <MolecularWeight>
3021 345.39
3022
3023 > <ExactMass>
3024 345.1576
3025
3026 > <HeavyAtoms>
3027 25
3028
3029 > <Rings>
3030 3
3031
3032 > <AromaticRings>
3033 2
3034
3035 > <MolecularVolume>
3036 317.49
3037
3038 > <RotatableBonds>
3039 5
3040
3041 > <HydrogenBondDonors>
3042 3
3043
3044 > <HydrogenBondAcceptors>
3045 6
3046
3047 > <SLogP>
3048 2.84
3049
3050 > <SMR>
3051 94.51
3052
3053 > <TPSA>
3054 80.18
3055
3056 > <Fsp3Carbons>
3057 0.37
3058
3059 > <Sp3Carbons>
3060 7
3061
3062 > <MolecularComplexity>
3063 57
3064
3065 $$$$
3066 Sucralose
3067 NPC 12051113412D
3068
3069 23 24 0 0 1 0 999 V2000
3070 1.9504 0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3071 1.9387 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3072 1.2184 -0.6921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3073 0.5099 -0.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3074 -0.2104 -0.6718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3075 -0.9189 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3076 -0.9072 0.5757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3077 -1.3827 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3078 -1.0365 -0.8474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3079 -0.1226 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3080 -0.1226 1.6556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3081 0.5448 2.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3082 1.2985 1.8050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3083 -0.9072 1.9105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3084 -1.1622 2.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3085 -1.3922 1.2431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3086 -2.2172 1.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3087 -0.2220 -1.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3088 -0.9423 -1.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3089 0.4865 -1.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3090 0.4748 -2.7442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3091 1.2068 -1.5170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3092 1.9153 -1.9396 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3093 1 2 1 0 0 0 0
3094 3 2 1 6 0 0 0
3095 3 4 1 0 0 0 0
3096 4 5 1 0 0 0 0
3097 5 6 1 1 0 0 0
3098 7 6 1 1 0 0 0
3099 7 8 1 0 0 0 0
3100 8 9 1 0 0 0 0
3101 7 10 1 0 0 0 0
3102 10 11 1 0 0 0 0
3103 11 12 1 1 0 0 0
3104 12 13 1 0 0 0 0
3105 11 14 1 0 0 0 0
3106 14 15 1 6 0 0 0
3107 14 16 1 0 0 0 0
3108 7 16 1 0 0 0 0
3109 16 17 1 1 0 0 0
3110 5 18 1 0 0 0 0
3111 18 19 1 1 0 0 0
3112 18 20 1 0 0 0 0
3113 20 21 1 6 0 0 0
3114 20 22 1 0 0 0 0
3115 3 22 1 0 0 0 0
3116 22 23 1 6 0 0 0
3117 M END
3118 > <Name>
3119 Sucralose
3120
3121 > <MolecularFormula>
3122 C12H19Cl3O8
3123
3124 > <MolecularWeight>
3125 397.63
3126
3127 > <ExactMass>
3128 396.0146
3129
3130 > <HeavyAtoms>
3131 23
3132
3133 > <Rings>
3134 2
3135
3136 > <AromaticRings>
3137 0
3138
3139 > <MolecularVolume>
3140 307.39
3141
3142 > <RotatableBonds>
3143 5
3144
3145 > <HydrogenBondDonors>
3146 5
3147
3148 > <HydrogenBondAcceptors>
3149 8
3150
3151 > <SLogP>
3152 1.78
3153
3154 > <SMR>
3155 85.62
3156
3157 > <TPSA>
3158 132.98
3159
3160 > <Fsp3Carbons>
3161 1.00
3162
3163 > <Sp3Carbons>
3164 12
3165
3166 > <MolecularComplexity>
3167 37
3168
3169 $$$$
3170 Flupenthixol
3171 NPC 12051113412D
3172
3173 30 33 0 0 0 0 999 V2000
3174 -4.5012 3.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3175 -3.7867 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3176 -3.0722 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3177 -2.3578 2.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3178 -2.3578 1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3179 -1.6433 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3180 -0.9288 1.7738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3181 -0.2143 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3182 -0.2143 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3183 0.5001 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3184 0.5001 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3185 -0.2143 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3186 -0.9288 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3187 -1.6433 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3188 -1.6433 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3189 -0.9288 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3190 -0.2143 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3191 0.5001 -2.3513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3192 1.2146 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3193 1.9291 -2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3194 2.6435 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3195 2.6435 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3196 1.9291 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3197 1.2146 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3198 3.3580 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3199 2.9455 0.0132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3200 3.7705 -1.4157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3201 4.0725 -0.2888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3202 -0.9288 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3203 -1.6433 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3204 1 2 1 0 0 0 0
3205 2 3 1 0 0 0 0
3206 3 4 1 0 0 0 0
3207 4 5 1 0 0 0 0
3208 5 6 1 0 0 0 0
3209 6 7 1 0 0 0 0
3210 7 8 1 0 0 0 0
3211 8 9 1 0 0 0 0
3212 10 9 1 4 0 0 0
3213 10 11 2 0 0 0 0
3214 11 12 1 0 0 0 0
3215 12 13 1 0 0 0 0
3216 13 14 2 0 0 0 0
3217 14 15 1 0 0 0 0
3218 15 16 2 0 0 0 0
3219 16 17 1 0 0 0 0
3220 12 17 2 0 0 0 0
3221 17 18 1 0 0 0 0
3222 18 19 1 0 0 0 0
3223 19 20 1 0 0 0 0
3224 20 21 2 0 0 0 0
3225 21 22 1 0 0 0 0
3226 22 23 2 0 0 0 0
3227 23 24 1 0 0 0 0
3228 11 24 1 0 0 0 0
3229 19 24 2 0 0 0 0
3230 22 25 1 0 0 0 0
3231 25 26 1 0 0 0 0
3232 25 27 1 0 0 0 0
3233 25 28 1 0 0 0 0
3234 7 29 1 0 0 0 0
3235 29 30 1 0 0 0 0
3236 4 30 1 0 0 0 0
3237 M END
3238 > <Name>
3239 Flupenthixol
3240
3241 > <MolecularFormula>
3242 C23H25F3N2OS
3243
3244 > <MolecularWeight>
3245 434.52
3246
3247 > <ExactMass>
3248 434.1640
3249
3250 > <HeavyAtoms>
3251 30
3252
3253 > <Rings>
3254 4
3255
3256 > <AromaticRings>
3257 2
3258
3259 > <MolecularVolume>
3260 384.25
3261
3262 > <RotatableBonds>
3263 6
3264
3265 > <HydrogenBondDonors>
3266 1
3267
3268 > <HydrogenBondAcceptors>
3269 3
3270
3271 > <SLogP>
3272 6.60
3273
3274 > <SMR>
3275 117.10
3276
3277 > <TPSA>
3278 26.71
3279
3280 > <Fsp3Carbons>
3281 0.39
3282
3283 > <Sp3Carbons>
3284 9
3285
3286 > <MolecularComplexity>
3287 56
3288
3289 $$$$
3290 Methacycline
3291 NPC 12051113412D
3292
3293 34 37 0 0 0 0 999 V2000
3294 0.6791 -0.3839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3295 0.6791 0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3296 1.3988 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3297 -0.0036 -0.7935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3298 -0.0036 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3299 1.3988 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3300 0.6944 1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3301 2.0963 -0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3302 1.4167 -1.8817 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
3303 -0.7270 -0.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3304 -0.0215 -1.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3305 -0.7270 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3306 -0.0539 1.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3307 2.0963 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3308 1.4266 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3309 2.7740 -0.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3310 0.8866 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3311 2.0069 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3312 -1.4136 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3313 -1.4136 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3314 2.9083 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3315 -2.1111 -0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3316 -1.4455 -1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3317 -2.1111 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3318 -1.4284 1.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3319 3.6170 0.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3320 2.9342 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3321 -2.8272 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3322 -2.8272 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3323 -3.5247 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3324 -3.5247 0.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3325 -2.8420 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3326 0.7012 -1.3287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3327 -0.7418 -1.2401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3328 1 2 1 0 0 0 0
3329 1 3 1 0 0 0 0
3330 1 4 1 0 0 0 0
3331 2 5 1 0 0 0 0
3332 2 6 1 0 0 0 0
3333 2 7 1 1 0 0 0
3334 3 8 1 0 0 0 0
3335 3 9 1 1 0 0 0
3336 4 10 1 0 0 0 0
3337 4 11 1 1 0 0 0
3338 5 12 2 0 0 0 0
3339 5 13 1 0 0 0 0
3340 6 14 1 0 0 0 0
3341 6 15 2 0 0 0 0
3342 8 16 1 0 0 0 0
3343 9 17 1 0 0 0 0
3344 9 18 1 0 0 0 0
3345 10 19 1 0 0 0 0
3346 12 20 1 0 0 0 0
3347 14 21 1 0 0 0 0
3348 19 22 1 0 0 0 0
3349 19 23 2 0 0 0 0
3350 20 24 1 0 0 0 0
3351 20 25 2 0 0 0 0
3352 21 26 1 0 0 0 0
3353 21 27 2 0 0 0 0
3354 22 28 1 0 0 0 0
3355 24 29 1 0 0 0 0
3356 28 30 2 0 0 0 0
3357 29 31 2 0 0 0 0
3358 29 32 1 0 0 0 0
3359 8 14 2 0 0 0 0
3360 10 12 1 0 0 0 0
3361 22 24 2 0 0 0 0
3362 30 31 1 0 0 0 0
3363 1 33 1 1 0 0 0
3364 10 34 1 1 0 0 0
3365 M END
3366 > <Name>
3367 Methacycline
3368
3369 > <MolecularFormula>
3370 C22H22N2O8
3371
3372 > <MolecularWeight>
3373 442.42
3374
3375 > <ExactMass>
3376 442.1376
3377
3378 > <HeavyAtoms>
3379 32
3380
3381 > <Rings>
3382 4
3383
3384 > <AromaticRings>
3385 1
3386
3387 > <MolecularVolume>
3388 397.38
3389
3390 > <RotatableBonds>
3391 2
3392
3393 > <HydrogenBondDonors>
3394 6
3395
3396 > <HydrogenBondAcceptors>
3397 10
3398
3399 > <SLogP>
3400 0.42
3401
3402 > <SMR>
3403 111.93
3404
3405 > <TPSA>
3406 181.62
3407
3408 > <Fsp3Carbons>
3409 0.32
3410
3411 > <Sp3Carbons>
3412 7
3413
3414 > <MolecularComplexity>
3415 59
3416
3417 $$$$
3418 Alpha-tocopherol acetate
3419 NPC 12051113412D
3420
3421 34 35 0 0 0 0 999 V2000
3422 6.6899 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3423 6.9337 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3424 7.7382 1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3425 6.3730 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3426 5.5686 1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3427 5.0079 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3428 4.2035 0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3429 3.9596 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3430 3.6428 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3431 2.8383 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3432 2.2777 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3433 1.4732 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3434 1.2294 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3435 0.9126 -0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3436 0.1081 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3437 -0.4526 -1.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3438 -1.2570 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3439 -0.6964 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3440 -1.2570 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3441 -1.9715 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3442 -2.6860 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3443 -3.4004 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3444 -3.4004 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3445 -4.1149 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3446 -4.8294 0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3447 -4.8294 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3448 -4.1149 1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3449 -5.5439 1.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3450 -4.1149 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3451 -4.8294 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3452 -3.4004 -1.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3453 -3.4004 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3454 -2.6860 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3455 -1.9715 -1.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3456 1 2 1 0 0 0 0
3457 2 3 1 0 0 0 0
3458 2 4 1 0 0 0 0
3459 4 5 1 0 0 0 0
3460 5 6 1 0 0 0 0
3461 6 7 1 0 0 0 0
3462 7 8 1 0 0 0 0
3463 7 9 1 0 0 0 0
3464 9 10 1 0 0 0 0
3465 10 11 1 0 0 0 0
3466 11 12 1 0 0 0 0
3467 12 13 1 0 0 0 0
3468 12 14 1 0 0 0 0
3469 14 15 1 0 0 0 0
3470 15 16 1 0 0 0 0
3471 16 17 1 0 0 0 0
3472 17 18 1 0 0 0 0
3473 17 19 1 0 0 0 0
3474 19 20 1 0 0 0 0
3475 20 21 1 0 0 0 0
3476 21 22 1 0 0 0 0
3477 22 23 1 0 0 0 0
3478 22 24 2 0 0 0 0
3479 24 25 1 0 0 0 0
3480 25 26 1 0 0 0 0
3481 26 27 1 0 0 0 0
3482 26 28 2 0 0 0 0
3483 24 29 1 0 0 0 0
3484 29 30 1 0 0 0 0
3485 29 31 2 0 0 0 0
3486 31 32 1 0 0 0 0
3487 31 33 1 0 0 0 0
3488 21 33 2 0 0 0 0
3489 33 34 1 0 0 0 0
3490 17 34 1 0 0 0 0
3491 M END
3492 > <Name>
3493 Alpha-tocopherol acetate
3494
3495 > <MolecularFormula>
3496 C31H52O3
3497
3498 > <MolecularWeight>
3499 472.74
3500
3501 > <ExactMass>
3502 472.3916
3503
3504 > <HeavyAtoms>
3505 34
3506
3507 > <Rings>
3508 2
3509
3510 > <AromaticRings>
3511 1
3512
3513 > <MolecularVolume>
3514 525.05
3515
3516 > <RotatableBonds>
3517 14
3518
3519 > <HydrogenBondDonors>
3520 0
3521
3522 > <HydrogenBondAcceptors>
3523 3
3524
3525 > <SLogP>
3526 9.35
3527
3528 > <SMR>
3529 144.55
3530
3531 > <TPSA>
3532 37.60
3533
3534 > <Fsp3Carbons>
3535 0.77
3536
3537 > <Sp3Carbons>
3538 24
3539
3540 > <MolecularComplexity>
3541 43
3542
3543 $$$$
3544 Levoxadrol
3545 NPC 12051113412D
3546
3547 25 28 0 0 0 0 999 V2000
3548 -0.2371 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3549 -0.8905 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3550 -0.0044 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3551 0.5476 -0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3552 -0.7220 0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3553 -1.6534 -0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3554 -0.7811 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3555 -0.5736 -1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3556 0.7974 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3557 0.5476 0.8235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3558 -0.2371 1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3559 -2.3068 -0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3560 -1.4345 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3561 -0.3410 -2.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3562 1.0300 -2.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3563 0.8246 1.6006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3564 -2.1974 -1.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3565 0.4608 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3566 1.6361 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3567 0.2902 2.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3568 1.9132 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3569 0.5672 3.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3570 1.3787 3.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3571 0.0131 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3572 1.3722 0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3573 1 3 1 0 0 0 0
3574 1 4 1 0 0 0 0
3575 1 5 1 0 0 0 0
3576 2 6 2 0 0 0 0
3577 2 7 1 0 0 0 0
3578 3 8 1 0 0 0 0
3579 3 9 2 0 0 0 0
3580 4 10 1 0 0 0 0
3581 5 11 1 0 0 0 0
3582 6 12 1 0 0 0 0
3583 7 13 2 0 0 0 0
3584 8 14 2 0 0 0 0
3585 9 15 1 0 0 0 0
3586 10 16 1 0 0 0 0
3587 12 17 2 0 0 0 0
3588 14 18 1 0 0 0 0
3589 16 19 1 0 0 0 0
3590 16 20 1 0 0 0 0
3591 19 21 1 0 0 0 0
3592 20 22 1 0 0 0 0
3593 21 23 1 0 0 0 0
3594 10 11 1 0 0 0 0
3595 13 17 1 0 0 0 0
3596 15 18 2 0 0 0 0
3597 22 23 1 0 0 0 0
3598 16 24 1 1 0 0 0
3599 10 25 1 6 0 0 0
3600 1 2 1 0 0 0 0
3601 M END
3602 > <Name>
3603 Levoxadrol
3604
3605 > <MolecularFormula>
3606 C22H27NO2
3607
3608 > <MolecularWeight>
3609 337.46
3610
3611 > <ExactMass>
3612 337.2042
3613
3614 > <HeavyAtoms>
3615 25
3616
3617 > <Rings>
3618 4
3619
3620 > <AromaticRings>
3621 2
3622
3623 > <MolecularVolume>
3624 330.66
3625
3626 > <RotatableBonds>
3627 3
3628
3629 > <HydrogenBondDonors>
3630 1
3631
3632 > <HydrogenBondAcceptors>
3633 3
3634
3635 > <SLogP>
3636 5.37
3637
3638 > <SMR>
3639 101.37
3640
3641 > <TPSA>
3642 34.63
3643
3644 > <Fsp3Carbons>
3645 0.45
3646
3647 > <Sp3Carbons>
3648 10
3649
3650 > <MolecularComplexity>
3651 57
3652
3653 $$$$
3654 Marimastat
3655 NPC 12051113412D
3656
3657 23 22 0 0 0 0 999 V2000
3658 -2.0042 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3659 -1.2917 -1.6083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3660 -0.5792 -1.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3661 0.1333 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3662 0.8458 -1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3663 -2.7191 -1.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3664 -2.0032 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3665 -2.8008 -0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3666 -1.2917 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3667 -0.5772 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3668 -2.0061 -2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3669 0.1333 -3.3333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3670 -0.6833 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3671 -0.6833 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3672 -1.4411 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3673 0.0744 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3674 0.8458 -3.7458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3675 1.5583 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3676 2.2708 -3.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3677 2.9833 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3678 1.5583 -2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3679 0.8458 -4.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3680 -2.0083 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3681 12 4 1 1 0 0 0
3682 1 2 1 0 0 0 0
3683 12 13 1 0 0 0 0
3684 1 7 1 0 0 0 0
3685 13 14 1 0 0 0 0
3686 3 4 1 0 0 0 0
3687 14 15 1 0 0 0 0
3688 1 8 1 0 0 0 0
3689 14 16 1 0 0 0 0
3690 12 17 1 0 0 0 0
3691 2 9 1 0 0 0 0
3692 17 18 1 0 0 0 0
3693 4 5 2 0 0 0 0
3694 18 19 1 0 0 0 0
3695 9 10 2 0 0 0 0
3696 19 20 1 0 0 0 0
3697 2 3 1 6 0 0 0
3698 18 21 2 0 0 0 0
3699 9 11 1 0 0 0 0
3700 17 22 1 6 0 0 0
3701 1 6 1 0 0 0 0
3702 11 23 1 0 0 0 0
3703 M END
3704 > <Name>
3705 Marimastat
3706
3707 > <MolecularFormula>
3708 C15H29N3O5
3709
3710 > <MolecularWeight>
3711 331.41
3712
3713 > <ExactMass>
3714 331.2107
3715
3716 > <HeavyAtoms>
3717 23
3718
3719 > <Rings>
3720 0
3721
3722 > <AromaticRings>
3723 0
3724
3725 > <MolecularVolume>
3726 337.09
3727
3728 > <RotatableBonds>
3729 8
3730
3731 > <HydrogenBondDonors>
3732 5
3733
3734 > <HydrogenBondAcceptors>
3735 8
3736
3737 > <SLogP>
3738 0.54
3739
3740 > <SMR>
3741 85.22
3742
3743 > <TPSA>
3744 127.76
3745
3746 > <Fsp3Carbons>
3747 0.80
3748
3749 > <Sp3Carbons>
3750 12
3751
3752 > <MolecularComplexity>
3753 51
3754
3755 $$$$
3756 Zopiclone
3757 NPC 12051113412D
3758
3759 27 30 0 0 0 0 999 V2000
3760 1.2379 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3761 0.9829 -2.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3762 1.5349 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3763 1.2800 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3764 0.4730 -1.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3765 -0.0790 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3766 0.1759 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3767 0.2181 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3768 0.7701 -0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3769 -0.5889 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3770 -0.8438 0.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3771 -0.3589 0.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3772 -0.8438 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3773 -0.5889 2.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3774 -1.6284 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3775 -2.3429 1.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3776 -3.0574 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3777 -3.0574 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3778 -2.3429 0.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3779 -1.6284 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3780 0.4661 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3781 0.8786 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3782 1.7036 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3783 2.1161 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3784 2.9411 0.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3785 1.7036 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3786 0.8786 1.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3787 1 2 1 0 0 0 0
3788 2 3 1 0 0 0 0
3789 3 4 1 0 0 0 0
3790 4 5 1 0 0 0 0
3791 5 6 1 0 0 0 0
3792 6 7 1 0 0 0 0
3793 2 7 1 0 0 0 0
3794 5 8 1 0 0 0 0
3795 8 9 2 0 0 0 0
3796 8 10 1 0 0 0 0
3797 10 11 1 0 0 0 0
3798 11 12 1 0 0 0 0
3799 12 13 1 0 0 0 0
3800 13 14 2 0 0 0 0
3801 13 15 1 0 0 0 0
3802 15 16 1 0 0 0 0
3803 16 17 2 0 0 0 0
3804 17 18 1 0 0 0 0
3805 18 19 2 0 0 0 0
3806 19 20 1 0 0 0 0
3807 11 20 1 0 0 0 0
3808 15 20 2 0 0 0 0
3809 12 21 1 0 0 0 0
3810 21 22 1 0 0 0 0
3811 22 23 2 0 0 0 0
3812 23 24 1 0 0 0 0
3813 24 25 1 0 0 0 0
3814 24 26 2 0 0 0 0
3815 26 27 1 0 0 0 0
3816 21 27 2 0 0 0 0
3817 M END
3818 > <Name>
3819 Zopiclone
3820
3821 > <MolecularFormula>
3822 C17H17ClN6O3
3823
3824 > <MolecularWeight>
3825 388.81
3826
3827 > <ExactMass>
3828 388.1051
3829
3830 > <HeavyAtoms>
3831 27
3832
3833 > <Rings>
3834 4
3835
3836 > <AromaticRings>
3837 2
3838
3839 > <MolecularVolume>
3840 317.88
3841
3842 > <RotatableBonds>
3843 4
3844
3845 > <HydrogenBondDonors>
3846 0
3847
3848 > <HydrogenBondAcceptors>
3849 9
3850
3851 > <SLogP>
3852 2.71
3853
3854 > <SMR>
3855 98.34
3856
3857 > <TPSA>
3858 91.76
3859
3860 > <Fsp3Carbons>
3861 0.35
3862
3863 > <Sp3Carbons>
3864 6
3865
3866 > <MolecularComplexity>
3867 76
3868
3869 $$$$
3870 Eszopiclone
3871 NPC 12051113412D
3872
3873 27 30 0 0 1 0 999 V2000
3874 1.2379 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3875 0.9829 -2.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3876 1.5349 -2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3877 1.2800 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3878 0.4730 -1.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3879 -0.0790 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3880 0.1759 -2.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3881 0.2181 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3882 0.7701 -0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3883 -0.5889 -0.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3884 -0.8438 0.3160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3885 -0.3589 0.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3886 -0.8438 1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3887 -0.5889 2.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3888 -1.6284 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3889 -2.3429 1.8084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3890 -3.0574 1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3891 -3.0574 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3892 -2.3429 0.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3893 -1.6284 0.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3894 0.4661 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3895 0.8786 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3896 1.7036 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3897 2.1161 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3898 2.9411 0.9834 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3899 1.7036 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3900 0.8786 1.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3901 1 2 1 0 0 0 0
3902 2 3 1 0 0 0 0
3903 3 4 1 0 0 0 0
3904 4 5 1 0 0 0 0
3905 5 6 1 0 0 0 0
3906 6 7 1 0 0 0 0
3907 2 7 1 0 0 0 0
3908 5 8 1 0 0 0 0
3909 8 9 2 0 0 0 0
3910 8 10 1 0 0 0 0
3911 11 10 1 1 0 0 0
3912 11 12 1 0 0 0 0
3913 12 13 1 0 0 0 0
3914 13 14 2 0 0 0 0
3915 13 15 1 0 0 0 0
3916 15 16 1 0 0 0 0
3917 16 17 2 0 0 0 0
3918 17 18 1 0 0 0 0
3919 18 19 2 0 0 0 0
3920 19 20 1 0 0 0 0
3921 11 20 1 0 0 0 0
3922 15 20 2 0 0 0 0
3923 12 21 1 0 0 0 0
3924 21 22 1 0 0 0 0
3925 22 23 2 0 0 0 0
3926 23 24 1 0 0 0 0
3927 24 25 1 0 0 0 0
3928 24 26 2 0 0 0 0
3929 26 27 1 0 0 0 0
3930 21 27 2 0 0 0 0
3931 M END
3932 > <Name>
3933 Eszopiclone
3934
3935 > <MolecularFormula>
3936 C17H17ClN6O3
3937
3938 > <MolecularWeight>
3939 388.81
3940
3941 > <ExactMass>
3942 388.1051
3943
3944 > <HeavyAtoms>
3945 27
3946
3947 > <Rings>
3948 4
3949
3950 > <AromaticRings>
3951 2
3952
3953 > <MolecularVolume>
3954 317.88
3955
3956 > <RotatableBonds>
3957 4
3958
3959 > <HydrogenBondDonors>
3960 0
3961
3962 > <HydrogenBondAcceptors>
3963 9
3964
3965 > <SLogP>
3966 2.71
3967
3968 > <SMR>
3969 98.34
3970
3971 > <TPSA>
3972 91.76
3973
3974 > <Fsp3Carbons>
3975 0.35
3976
3977 > <Sp3Carbons>
3978 6
3979
3980 > <MolecularComplexity>
3981 76
3982
3983 $$$$
3984 Ofloxacin
3985 NPC 12051113412D
3986
3987 26 29 0 0 0 0 999 V2000
3988 2.3907 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3989 1.6763 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3990 1.6763 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3991 0.9618 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3992 0.2473 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3993 -0.4672 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3994 -0.4672 1.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3995 0.2473 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3996 0.2473 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3997 -0.4672 3.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3998 -0.4672 4.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3999 -1.1816 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4000 -1.1816 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4001 -1.1816 0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4002 -1.8961 0.7457 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4003 -1.1816 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4004 -0.4672 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4005 0.2473 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4006 0.9618 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4007 0.9618 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4008 0.2473 -2.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4009 0.2473 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4010 -0.4672 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4011 0.9618 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4012 -0.4672 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4013 -1.1816 -2.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4014 1 2 1 0 0 0 0
4015 2 3 1 0 0 0 0
4016 3 4 1 0 0 0 0
4017 4 5 1 0 0 0 0
4018 5 6 1 0 0 0 0
4019 6 7 1 0 0 0 0
4020 7 8 1 0 0 0 0
4021 8 9 1 0 0 0 0
4022 9 10 1 0 0 0 0
4023 10 11 1 0 0 0 0
4024 10 12 1 0 0 0 0
4025 12 13 1 0 0 0 0
4026 7 13 1 0 0 0 0
4027 6 14 2 0 0 0 0
4028 14 15 1 0 0 0 0
4029 14 16 1 0 0 0 0
4030 16 17 2 0 0 0 0
4031 17 18 1 0 0 0 0
4032 5 18 2 0 0 0 0
4033 18 19 1 0 0 0 0
4034 2 19 1 0 0 0 0
4035 19 20 1 0 0 0 0
4036 20 21 2 0 0 0 0
4037 21 22 1 0 0 0 0
4038 22 23 1 0 0 0 0
4039 22 24 2 0 0 0 0
4040 21 25 1 0 0 0 0
4041 17 25 1 0 0 0 0
4042 25 26 2 0 0 0 0
4043 M END
4044 > <Name>
4045 Ofloxacin
4046
4047 > <MolecularFormula>
4048 C18H20FN3O4
4049
4050 > <MolecularWeight>
4051 361.37
4052
4053 > <ExactMass>
4054 361.1438
4055
4056 > <HeavyAtoms>
4057 26
4058
4059 > <Rings>
4060 4
4061
4062 > <AromaticRings>
4063 1
4064
4065 > <MolecularVolume>
4066 318.01
4067
4068 > <RotatableBonds>
4069 2
4070
4071 > <HydrogenBondDonors>
4072 1
4073
4074 > <HydrogenBondAcceptors>
4075 7
4076
4077 > <SLogP>
4078 3.04
4079
4080 > <SMR>
4081 96.56
4082
4083 > <TPSA>
4084 75.39
4085
4086 > <Fsp3Carbons>
4087 0.44
4088
4089 > <Sp3Carbons>
4090 8
4091
4092 > <MolecularComplexity>
4093 70
4094
4095 $$$$
4096 Levofloxacin
4097 NPC 12051113412D
4098
4099 27 30 0 0 0 0 999 V2000
4100 2.2335 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4101 1.5058 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4102 2.2237 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4103 2.9612 0.9594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4104 0.7874 0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4105 1.5058 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4106 2.9612 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4107 1.5480 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4108 3.7015 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4109 2.9612 1.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4110 0.0504 0.8877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4111 0.7874 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4112 2.2039 2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4113 3.7015 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4114 2.9776 -1.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4115 3.6033 2.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4116 0.0504 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4117 -0.6278 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4118 0.3171 -0.5731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4119 4.3770 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4120 -0.6871 2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4121 -1.4017 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4122 5.1278 -0.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4123 4.3770 -1.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4124 -1.4017 1.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4125 -2.0010 2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4126 3.5506 1.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4127 1 2 1 0 0 0 0
4128 1 3 2 0 0 0 0
4129 1 4 1 0 0 0 0
4130 2 5 2 0 0 0 0
4131 2 6 1 0 0 0 0
4132 3 7 1 0 0 0 0
4133 3 8 1 0 0 0 0
4134 4 9 1 0 0 0 0
4135 4 10 1 0 0 0 0
4136 5 11 1 0 0 0 0
4137 5 12 1 0 0 0 0
4138 6 13 1 0 0 0 0
4139 7 14 1 0 0 0 0
4140 7 15 2 0 0 0 0
4141 10 16 1 6 0 0 0
4142 11 17 1 0 0 0 0
4143 11 18 1 0 0 0 0
4144 12 19 1 0 0 0 0
4145 14 20 1 0 0 0 0
4146 17 21 1 0 0 0 0
4147 18 22 1 0 0 0 0
4148 20 23 1 0 0 0 0
4149 20 24 2 0 0 0 0
4150 21 25 1 0 0 0 0
4151 25 26 1 0 0 0 0
4152 8 12 2 0 0 0 0
4153 9 14 2 0 0 0 0
4154 10 13 1 0 0 0 0
4155 22 25 1 0 0 0 0
4156 10 27 1 1 0 0 0
4157 M END
4158 > <Name>
4159 Levofloxacin
4160
4161 > <MolecularFormula>
4162 C18H20FN3O4
4163
4164 > <MolecularWeight>
4165 361.37
4166
4167 > <ExactMass>
4168 361.1438
4169
4170 > <HeavyAtoms>
4171 26
4172
4173 > <Rings>
4174 4
4175
4176 > <AromaticRings>
4177 2
4178
4179 > <MolecularVolume>
4180 307.11
4181
4182 > <RotatableBonds>
4183 2
4184
4185 > <HydrogenBondDonors>
4186 1
4187
4188 > <HydrogenBondAcceptors>
4189 7
4190
4191 > <SLogP>
4192 3.87
4193
4194 > <SMR>
4195 97.60
4196
4197 > <TPSA>
4198 77.08
4199
4200 > <Fsp3Carbons>
4201 0.44
4202
4203 > <Sp3Carbons>
4204 8
4205
4206 > <MolecularComplexity>
4207 71
4208
4209 $$$$
4210 Fialuridine
4211 NPC 12051113412D
4212
4213 19 20 0 0 0 0 999 V2000
4214 7.1236 -4.4848 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4215 7.1062 -6.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4216 6.4320 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4217 6.4320 -3.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4218 7.8477 -4.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4219 6.8361 -6.8451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4220 7.8477 -3.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4221 6.3998 -5.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4222 7.1344 -2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4223 6.0152 -6.8357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4224 5.8047 -6.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4225 5.7187 -4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4226 7.1344 -1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4227 7.3002 -7.5132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4228 8.5825 -2.7774 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
4229 5.4955 -7.4719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4230 5.0202 -5.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4231 4.8298 -5.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4232 5.7079 -2.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4233 2 1 1 1 0 0 0
4234 3 1 1 0 0 0 0
4235 4 3 1 0 0 0 0
4236 5 1 1 0 0 0 0
4237 6 2 1 0 0 0 0
4238 7 5 2 0 0 0 0
4239 8 2 1 0 0 0 0
4240 9 7 1 0 0 0 0
4241 10 6 1 0 0 0 0
4242 11 8 1 0 0 0 0
4243 12 3 2 0 0 0 0
4244 13 9 2 0 0 0 0
4245 6 14 1 1 0 0 0
4246 15 7 1 0 0 0 0
4247 10 16 1 6 0 0 0
4248 11 17 1 1 0 0 0
4249 18 17 1 0 0 0 0
4250 19 4 1 0 0 0 0
4251 9 4 1 0 0 0 0
4252 10 11 1 0 0 0 0
4253 M END
4254 > <Name>
4255 Fialuridine
4256
4257 > <MolecularFormula>
4258 C9H10FIN2O5
4259
4260 > <MolecularWeight>
4261 372.09
4262
4263 > <ExactMass>
4264 371.9618
4265
4266 > <HeavyAtoms>
4267 18
4268
4269 > <Rings>
4270 2
4271
4272 > <AromaticRings>
4273 1
4274
4275 > <MolecularVolume>
4276 218.02
4277
4278 > <RotatableBonds>
4279 2
4280
4281 > <HydrogenBondDonors>
4282 3
4283
4284 > <HydrogenBondAcceptors>
4285 7
4286
4287 > <SLogP>
4288 1.52
4289
4290 > <SMR>
4291 68.11
4292
4293 > <TPSA>
4294 106.62
4295
4296 > <Fsp3Carbons>
4297 0.56
4298
4299 > <Sp3Carbons>
4300 5
4301
4302 > <MolecularComplexity>
4303 65
4304
4305 $$$$
4306 Fluazacort
4307 NPC 12051113412D
4308
4309 36 40 0 0 1 0 999 V2000
4310 3.0931 2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4311 2.3091 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4312 2.1398 3.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4313 1.6946 2.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4314 1.8639 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4315 1.2493 1.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4316 1.3900 0.2867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4317 1.8850 0.9467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4318 2.6657 0.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4319 3.3404 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4320 2.6531 -0.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4321 1.8647 -0.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4322 1.3697 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4323 0.5891 -0.7812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4324 -0.1316 -1.1828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4325 -0.1441 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4326 -0.8648 -2.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4327 -1.5729 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4328 -2.2936 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4329 -3.0017 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4330 -3.7224 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4331 -2.9891 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4332 -2.2685 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4333 -1.5604 -1.1610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4334 -1.6418 -0.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4335 -0.8397 -0.7594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4336 -0.8352 -1.5844 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4337 -0.8272 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4338 -1.5353 0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4339 -0.1065 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4340 0.6016 0.0437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4341 0.5554 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4342 0.4701 1.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4343 0.6629 -1.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4344 -0.1316 -0.3578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4345 2.4481 -0.9714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4346 1 2 1 0 0 0 0
4347 2 3 2 0 0 0 0
4348 2 4 1 0 0 0 0
4349 4 5 1 0 0 0 0
4350 5 6 1 0 0 0 0
4351 7 8 1 0 0 0 0
4352 8 9 2 0 0 0 0
4353 9 10 1 0 0 0 0
4354 9 11 1 0 0 0 0
4355 11 12 1 0 0 0 0
4356 7 12 1 0 0 0 0
4357 12 13 1 0 0 0 0
4358 13 14 1 0 0 0 0
4359 14 15 1 0 0 0 0
4360 15 16 1 0 0 0 0
4361 16 17 1 0 0 0 0
4362 17 18 1 0 0 0 0
4363 18 19 2 0 0 0 0
4364 19 20 1 0 0 0 0
4365 20 21 2 0 0 0 0
4366 20 22 1 0 0 0 0
4367 22 23 2 0 0 0 0
4368 23 24 1 0 0 0 0
4369 18 24 1 0 0 0 0
4370 24 25 1 1 0 0 0
4371 24 26 1 0 0 0 0
4372 15 26 1 0 0 0 0
4373 26 27 1 6 0 0 0
4374 26 28 1 0 0 0 0
4375 28 29 1 0 0 0 0
4376 28 30 1 0 0 0 0
4377 30 31 1 0 0 0 0
4378 7 31 1 0 0 0 0
4379 14 31 1 0 0 0 0
4380 31 32 1 1 0 0 0
4381 6 33 2 0 0 0 0
4382 14 34 1 6 0 0 0
4383 15 35 1 1 0 0 0
4384 12 36 1 1 0 0 0
4385 7 6 1 1 0 0 0
4386 M END
4387 > <Name>
4388 Fluazacort
4389
4390 > <MolecularFormula>
4391 C25H30FNO6
4392
4393 > <MolecularWeight>
4394 459.51
4395
4396 > <ExactMass>
4397 459.2057
4398
4399 > <HeavyAtoms>
4400 33
4401
4402 > <Rings>
4403 5
4404
4405 > <AromaticRings>
4406 0
4407
4408 > <MolecularVolume>
4409 433.23
4410
4411 > <RotatableBonds>
4412 4
4413
4414 > <HydrogenBondDonors>
4415 1
4416
4417 > <HydrogenBondAcceptors>
4418 7
4419
4420 > <SLogP>
4421 4.09
4422
4423 > <SMR>
4424 118.63
4425
4426 > <TPSA>
4427 104.33
4428
4429 > <Fsp3Carbons>
4430 0.68
4431
4432 > <Sp3Carbons>
4433 17
4434
4435 > <MolecularComplexity>
4436 66
4437
4438 $$$$
4439 Formoterol
4440 NPC 12051113412D
4441
4442 26 27 0 0 0 0 999 V2000
4443 -4.6070 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4444 -3.8935 -1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4445 -3.1799 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4446 -2.4621 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4447 -1.7490 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4448 -1.7532 -0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4449 -2.4764 0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4450 -3.1865 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4451 -1.0404 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4452 -0.3255 0.0041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4453 0.3840 0.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4454 1.1017 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4455 1.8111 0.4340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4456 2.5288 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4457 -0.3178 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4458 1.8035 1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4459 2.5344 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4460 3.2513 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4461 3.9619 -0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4462 3.9508 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4463 3.2334 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4464 3.2593 -2.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4465 4.6821 -1.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4466 2.5414 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4467 1.8237 -2.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4468 2.5382 -3.2574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4469 17 18 1 0 0 0 0
4470 3 4 2 0 0 0 0
4471 18 19 2 0 0 0 0
4472 6 9 1 0 0 0 0
4473 19 20 1 0 0 0 0
4474 1 2 1 0 0 0 0
4475 20 21 2 0 0 0 0
4476 21 14 1 0 0 0 0
4477 9 10 1 0 0 0 0
4478 18 22 1 0 0 0 0
4479 4 5 1 0 0 0 0
4480 19 23 1 0 0 0 0
4481 10 11 1 0 0 0 0
4482 22 24 1 0 0 0 0
4483 24 25 2 0 0 0 0
4484 11 12 1 0 0 0 0
4485 5 6 2 0 0 0 0
4486 12 13 1 0 0 0 0
4487 2 3 1 0 0 0 0
4488 13 14 1 0 0 0 0
4489 6 7 1 0 0 0 0
4490 10 15 1 1 0 0 0
4491 13 16 1 1 0 0 0
4492 7 8 2 0 0 0 0
4493 14 17 2 0 0 0 0
4494 8 3 1 0 0 0 0
4495 24 26 1 0 0 0 0
4496 M END
4497 > <Name>
4498 Formoterol
4499
4500 > <MolecularFormula>
4501 C19H24N2O4
4502
4503 > <MolecularWeight>
4504 344.40
4505
4506 > <ExactMass>
4507 344.1736
4508
4509 > <HeavyAtoms>
4510 25
4511
4512 > <Rings>
4513 2
4514
4515 > <AromaticRings>
4516 2
4517
4518 > <MolecularVolume>
4519 329.42
4520
4521 > <RotatableBonds>
4522 8
4523
4524 > <HydrogenBondDonors>
4525 4
4526
4527 > <HydrogenBondAcceptors>
4528 6
4529
4530 > <SLogP>
4531 2.79
4532
4533 > <SMR>
4534 97.92
4535
4536 > <TPSA>
4537 90.82
4538
4539 > <Fsp3Carbons>
4540 0.32
4541
4542 > <Sp3Carbons>
4543 6
4544
4545 > <MolecularComplexity>
4546 53
4547
4548 $$$$
4549 Betaxolol
4550 NPC 12051113412D
4551
4552 22 23 0 0 0 0 999 V2000
4553 -0.9093 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4554 -1.6238 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4555 -0.9093 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4556 -0.1949 -2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4557 -2.3383 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4558 -1.6238 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4559 0.5196 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4560 -2.3383 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4561 1.2341 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4562 -3.0527 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4563 1.9486 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4564 1.2341 -2.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4565 -3.7672 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4566 2.6630 -2.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4567 -4.4817 -0.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4568 3.3775 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4569 -5.1962 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4570 3.3775 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4571 4.0920 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4572 -5.9106 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4573 -6.7356 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4574 -6.3231 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4575 1 2 2 0 0 0 0
4576 1 3 1 0 0 0 0
4577 1 4 1 0 0 0 0
4578 2 5 1 0 0 0 0
4579 3 6 2 0 0 0 0
4580 4 7 1 0 0 0 0
4581 5 8 2 0 0 0 0
4582 7 9 1 0 0 0 0
4583 8 10 1 0 0 0 0
4584 9 11 1 0 0 0 0
4585 9 12 1 0 0 0 0
4586 10 13 1 0 0 0 0
4587 11 14 1 0 0 0 0
4588 13 15 1 0 0 0 0
4589 14 16 1 0 0 0 0
4590 15 17 1 0 0 0 0
4591 16 18 1 0 0 0 0
4592 16 19 1 0 0 0 0
4593 17 20 1 0 0 0 0
4594 20 21 1 0 0 0 0
4595 20 22 1 0 0 0 0
4596 6 8 1 0 0 0 0
4597 21 22 1 0 0 0 0
4598 M END
4599 > <Name>
4600 Betaxolol
4601
4602 > <MolecularFormula>
4603 C18H29NO3
4604
4605 > <MolecularWeight>
4606 307.43
4607
4608 > <ExactMass>
4609 307.2147
4610
4611 > <HeavyAtoms>
4612 22
4613
4614 > <Rings>
4615 2
4616
4617 > <AromaticRings>
4618 1
4619
4620 > <MolecularVolume>
4621 313.79
4622
4623 > <RotatableBonds>
4624 11
4625
4626 > <HydrogenBondDonors>
4627 2
4628
4629 > <HydrogenBondAcceptors>
4630 4
4631
4632 > <SLogP>
4633 4.11
4634
4635 > <SMR>
4636 91.31
4637
4638 > <TPSA>
4639 50.72
4640
4641 > <Fsp3Carbons>
4642 0.67
4643
4644 > <Sp3Carbons>
4645 12
4646
4647 > <MolecularComplexity>
4648 56
4649
4650 $$$$
4651 Idoxifene
4652 NPC 12051113412D
4653
4654 31 34 0 0 0 0 999 V2000
4655 0.9723 2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4656 0.2661 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4657 -2.9750 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4658 -2.1500 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4659 -1.8932 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4660 -2.5625 -4.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4661 -3.2276 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4662 -2.5708 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4663 -1.8583 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4664 -1.8625 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4665 -1.1500 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4666 -0.4333 -2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4667 0.2787 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4668 0.2745 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4669 -0.4476 -0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4670 -1.1567 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4671 0.9833 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4672 1.6958 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4673 1.6917 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4674 2.4083 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4675 3.1208 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4676 0.9728 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4677 0.9683 -2.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4678 1.6812 -3.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4679 2.4002 -2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4680 2.4011 -2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4681 0.9792 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4682 1.6939 0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4683 1.6901 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4684 0.2656 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4685 0.9667 2.9125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
4686 15 16 2 0 0 0 0
4687 16 11 1 0 0 0 0
4688 14 17 1 0 0 0 0
4689 8 9 1 0 0 0 0
4690 17 18 2 0 0 0 0
4691 2 1 2 0 0 0 0
4692 18 19 1 0 0 0 0
4693 9 10 1 0 0 0 0
4694 18 20 1 0 0 0 0
4695 4 5 1 0 0 0 0
4696 20 21 1 0 0 0 0
4697 10 11 1 0 0 0 0
4698 19 22 2 0 0 0 0
4699 5 6 1 0 0 0 0
4700 22 23 1 0 0 0 0
4701 11 12 2 0 0 0 0
4702 23 24 2 0 0 0 0
4703 6 7 1 0 0 0 0
4704 24 25 1 0 0 0 0
4705 12 13 1 0 0 0 0
4706 25 26 2 0 0 0 0
4707 26 19 1 0 0 0 0
4708 7 3 1 0 0 0 0
4709 17 27 1 0 0 0 0
4710 13 14 2 0 0 0 0
4711 27 28 1 0 0 0 0
4712 3 4 1 0 0 0 0
4713 28 29 2 0 0 0 0
4714 29 1 1 0 0 0 0
4715 14 15 1 0 0 0 0
4716 2 30 1 0 0 0 0
4717 30 27 2 0 0 0 0
4718 6 8 1 0 0 0 0
4719 1 31 1 0 0 0 0
4720 M END
4721 > <Name>
4722 Idoxifene
4723
4724 > <MolecularFormula>
4725 C28H30INO
4726
4727 > <MolecularWeight>
4728 523.45
4729
4730 > <ExactMass>
4731 523.1372
4732
4733 > <HeavyAtoms>
4734 31
4735
4736 > <Rings>
4737 4
4738
4739 > <AromaticRings>
4740 3
4741
4742 > <MolecularVolume>
4743 429.49
4744
4745 > <RotatableBonds>
4746 8
4747
4748 > <HydrogenBondDonors>
4749 0
4750
4751 > <HydrogenBondAcceptors>
4752 2
4753
4754 > <SLogP>
4755 8.27
4756
4757 > <SMR>
4758 141.38
4759
4760 > <TPSA>
4761 12.47
4762
4763 > <Fsp3Carbons>
4764 0.29
4765
4766 > <Sp3Carbons>
4767 8
4768
4769 > <MolecularComplexity>
4770 56
4771
4772 $$$$
4773 Flucloxacillin
4774 NPC 12051113412D
4775
4776 30 33 0 0 1 0 999 V2000
4777 -0.1512 2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4778 -0.8863 2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4779 -1.0153 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4780 -0.4319 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4781 -0.6455 -0.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4782 0.3649 0.8322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4783 0.9483 0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4784 1.7733 0.2488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4785 2.5579 0.5038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4786 3.0428 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4787 3.6559 0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4788 3.6559 -0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4789 2.5579 -0.8311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4790 1.7733 -0.5762 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4791 0.9483 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4792 0.3649 -1.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4793 2.8129 -1.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4794 3.6198 -1.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4795 2.2608 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4796 -1.8302 1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4797 -2.2047 1.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4798 -1.6213 2.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4799 -2.2047 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4800 -3.0286 0.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4801 -3.4779 0.9866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4802 -3.4031 -0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4803 -2.9538 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4804 -2.1299 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4805 -1.7554 -0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4806 -0.9315 -0.3108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4807 1 2 1 0 0 0 0
4808 2 3 2 0 0 0 0
4809 3 4 1 0 0 0 0
4810 4 5 2 0 0 0 0
4811 4 6 1 0 0 0 0
4812 7 6 1 1 0 0 0
4813 7 8 1 0 0 0 0
4814 8 9 1 0 0 0 0
4815 9 10 1 0 0 0 0
4816 10 11 1 0 0 0 0
4817 10 12 1 0 0 0 0
4818 10 13 1 0 0 0 0
4819 13 14 1 0 0 0 0
4820 8 14 1 1 0 0 0
4821 14 15 1 0 0 0 0
4822 7 15 1 0 0 0 0
4823 15 16 2 0 0 0 0
4824 13 17 1 6 0 0 0
4825 17 18 1 0 0 0 0
4826 17 19 2 0 0 0 0
4827 3 20 1 0 0 0 0
4828 20 21 2 0 0 0 0
4829 21 22 1 0 0 0 0
4830 2 22 1 0 0 0 0
4831 20 23 1 0 0 0 0
4832 23 24 2 0 0 0 0
4833 24 25 1 0 0 0 0
4834 24 26 1 0 0 0 0
4835 26 27 2 0 0 0 0
4836 27 28 1 0 0 0 0
4837 28 29 2 0 0 0 0
4838 23 29 1 0 0 0 0
4839 29 30 1 0 0 0 0
4840 M END
4841 > <Name>
4842 Flucloxacillin
4843
4844 > <MolecularFormula>
4845 C19H17ClFN3O5S
4846
4847 > <MolecularWeight>
4848 453.87
4849
4850 > <ExactMass>
4851 453.0561
4852
4853 > <HeavyAtoms>
4854 30
4855
4856 > <Rings>
4857 4
4858
4859 > <AromaticRings>
4860 2
4861
4862 > <MolecularVolume>
4863 361.64
4864
4865 > <RotatableBonds>
4866 4
4867
4868 > <HydrogenBondDonors>
4869 2
4870
4871 > <HydrogenBondAcceptors>
4872 8
4873
4874 > <SLogP>
4875 3.83
4876
4877 > <SMR>
4878 108.67
4879
4880 > <TPSA>
4881 112.74
4882
4883 > <Fsp3Carbons>
4884 0.37
4885
4886 > <Sp3Carbons>
4887 7
4888
4889 > <MolecularComplexity>
4890 79
4891
4892 $$$$
4893 Clomocycline
4894 NPC 12051113412D
4895
4896 35 38 0 0 1 0 999 V2000
4897 2.0618 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4898 1.3473 1.7700 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
4899 0.6328 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4900 1.3473 0.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4901 0.6328 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4902 -0.0817 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4903 -0.7961 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4904 -0.7961 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4905 -0.0817 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4906 -0.0817 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4907 0.6328 -0.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4908 0.6328 -1.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4909 1.3473 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4910 1.3473 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4911 2.0618 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4912 2.7762 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4913 3.4907 -0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4914 2.7762 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4915 3.4907 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4916 3.4907 -2.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4917 2.0618 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4918 2.7762 0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4919 -1.5106 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4920 -1.5106 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4921 -2.2251 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4922 -2.9395 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4923 -2.9395 -1.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4924 -3.6540 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4925 -3.6540 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4926 -2.9395 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4927 -2.9395 1.7700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4928 -2.2251 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4929 -1.5106 0.9450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4930 -1.7544 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4931 -1.2668 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4932 1 2 1 0 0 0 0
4933 2 3 1 0 0 0 0
4934 4 2 1 6 0 0 0
4935 4 5 1 0 0 0 0
4936 5 6 1 1 0 0 0
4937 7 6 1 1 0 0 0
4938 7 8 1 0 0 0 0
4939 8 9 1 0 0 0 0
4940 9 10 2 0 0 0 0
4941 9 11 1 0 0 0 0
4942 5 11 1 0 0 0 0
4943 11 12 1 6 0 0 0
4944 11 13 1 0 0 0 0
4945 13 14 2 0 0 0 0
4946 13 15 1 0 0 0 0
4947 15 16 2 0 0 0 0
4948 16 17 1 4 0 0 0
4949 16 18 1 0 0 0 0
4950 18 19 1 0 0 0 0
4951 19 20 1 0 0 0 0
4952 15 21 1 0 0 0 0
4953 4 21 1 0 0 0 0
4954 21 22 2 0 0 0 0
4955 8 23 2 0 0 0 0
4956 23 24 1 0 0 0 0
4957 23 25 1 0 0 0 0
4958 25 26 1 0 0 0 0
4959 26 27 1 0 0 0 0
4960 26 28 2 0 0 0 0
4961 28 29 1 0 0 0 0
4962 29 30 2 0 0 0 0
4963 30 31 1 0 0 0 0
4964 30 32 1 0 0 0 0
4965 25 32 2 0 0 0 0
4966 32 33 1 0 0 0 0
4967 7 33 1 0 0 0 0
4968 33 34 1 0 0 0 0
4969 33 35 1 1 0 0 0
4970 M END
4971 > <Name>
4972 Clomocycline
4973
4974 > <MolecularFormula>
4975 C23H25ClN2O9
4976
4977 > <MolecularWeight>
4978 508.91
4979
4980 > <ExactMass>
4981 508.1249
4982
4983 > <HeavyAtoms>
4984 35
4985
4986 > <Rings>
4987 4
4988
4989 > <AromaticRings>
4990 1
4991
4992 > <MolecularVolume>
4993 441.32
4994
4995 > <RotatableBonds>
4996 3
4997
4998 > <HydrogenBondDonors>
4999 7
5000
5001 > <HydrogenBondAcceptors>
5002 11
5003
5004 > <SLogP>
5005 0.44
5006
5007 > <SMR>
5008 122.18
5009
5010 > <TPSA>
5011 187.86
5012
5013 > <Fsp3Carbons>
5014 0.43
5015
5016 > <Sp3Carbons>
5017 10
5018
5019 > <MolecularComplexity>
5020 72
5021
5022 $$$$
5023 Loprazolam
5024 NPC 12051113412D
5025
5026 33 37 0 0 0 0 999 V2000
5027 -3.0987 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5028 -2.3196 -1.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5029 -1.6951 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5030 -0.9160 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5031 -0.7613 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5032 -1.3857 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5033 -2.1649 -1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5034 0.0179 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5035 0.6423 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5036 0.5732 -0.6127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5037 1.3337 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5038 1.4857 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5039 2.2145 0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5040 2.9712 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5041 3.5956 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5042 3.4409 1.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5043 4.0654 2.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5044 4.8445 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5045 4.9992 1.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5046 4.3748 0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5047 4.5295 0.0336 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5048 3.1860 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5049 4.0060 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5050 4.3371 -1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5051 3.8483 -1.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5052 3.0283 -1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5053 2.6972 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5054 1.8728 -0.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5055 1.4456 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5056 1.7654 -2.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5057 5.1571 -1.1582 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5058 5.4882 -1.9138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5059 5.6459 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5060 1 2 1 0 0 0 0
5061 2 3 1 0 0 0 0
5062 3 4 1 0 0 0 0
5063 4 5 1 0 0 0 0
5064 5 6 1 0 0 0 0
5065 6 7 1 0 0 0 0
5066 2 7 1 0 0 0 0
5067 5 8 1 0 0 0 0
5068 8 9 2 0 0 0 0
5069 9 10 1 0 0 0 0
5070 10 11 2 0 0 0 0
5071 11 12 1 0 0 0 0
5072 12 13 1 0 0 0 0
5073 13 14 2 0 0 0 0
5074 14 15 1 0 0 0 0
5075 15 16 2 0 0 0 0
5076 16 17 1 0 0 0 0
5077 17 18 2 0 0 0 0
5078 18 19 1 0 0 0 0
5079 19 20 2 0 0 0 0
5080 15 20 1 0 0 0 0
5081 20 21 1 0 0 0 0
5082 14 22 1 0 0 0 0
5083 22 23 2 0 0 0 0
5084 23 24 1 0 0 0 0
5085 24 25 2 0 0 0 0
5086 25 26 1 0 0 0 0
5087 26 27 2 0 0 0 0
5088 22 27 1 0 0 0 0
5089 27 28 1 0 0 0 0
5090 11 28 1 0 0 0 0
5091 28 29 1 0 0 0 0
5092 9 29 1 0 0 0 0
5093 29 30 2 0 0 0 0
5094 24 31 1 0 0 0 0
5095 31 32 1 0 0 0 0
5096 31 33 2 0 0 0 0
5097 M CHG 2 31 1 32 -1
5098 M END
5099 > <Name>
5100 Loprazolam
5101
5102 > <MolecularFormula>
5103 C23H21ClN6O3
5104
5105 > <MolecularWeight>
5106 464.90
5107
5108 > <ExactMass>
5109 464.1364
5110
5111 > <HeavyAtoms>
5112 33
5113
5114 > <Rings>
5115 5
5116
5117 > <AromaticRings>
5118 2
5119
5120 > <MolecularVolume>
5121 401.40
5122
5123 > <RotatableBonds>
5124 3
5125
5126 > <HydrogenBondDonors>
5127 0
5128
5129 > <HydrogenBondAcceptors>
5130 9
5131
5132 > <SLogP>
5133 4.36
5134
5135 > <SMR>
5136 129.58
5137
5138 > <TPSA>
5139 94.65
5140
5141 > <Fsp3Carbons>
5142 0.26
5143
5144 > <Sp3Carbons>
5145 6
5146
5147 > <MolecularComplexity>
5148 80
5149
5150 $$$$
5151 Etiproston
5152 NPC 12051113412D
5153
5154 31 33 0 0 0 0 999 V2000
5155 -0.8516 -0.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5156 -0.8516 -0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5157 -1.6795 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5158 -1.5849 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5159 -0.1627 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5160 -0.1478 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5161 -2.3862 -1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5162 -1.3542 -2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5163 -0.4199 -2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5164 -0.0325 1.0941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5165 -3.2112 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5166 0.7362 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5167 -0.5292 1.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5168 -3.6133 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5169 -3.6133 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5170 0.7362 2.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5171 1.4282 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5172 -0.0680 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5173 -1.3542 1.7593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5174 -4.4383 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5175 -4.4383 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5176 1.3986 2.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5177 2.1497 1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5178 -4.8641 -1.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5179 2.8741 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5180 2.8830 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5181 3.5453 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5182 4.2787 0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5183 4.9528 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5184 5.6624 0.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5185 4.9528 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5186 1 2 1 0 0 0 0
5187 1 3 1 0 0 0 0
5188 1 4 1 0 0 0 0
5189 1 5 1 0 0 0 0
5190 2 6 2 0 0 0 0
5191 3 7 1 0 0 0 0
5192 4 8 1 0 0 0 0
5193 5 9 1 0 0 0 0
5194 10 6 1 1 0 0 0
5195 7 11 1 0 0 0 0
5196 10 12 1 0 0 0 0
5197 10 13 1 0 0 0 0
5198 11 14 2 0 0 0 0
5199 11 15 1 0 0 0 0
5200 12 16 1 0 0 0 0
5201 12 17 1 0 0 0 0
5202 13 18 1 0 0 0 0
5203 13 19 1 0 0 0 0
5204 14 20 1 0 0 0 0
5205 15 21 2 0 0 0 0
5206 16 22 1 0 0 0 0
5207 17 23 1 0 0 0 0
5208 20 24 2 0 0 0 0
5209 23 25 2 0 0 0 0
5210 25 26 1 0 0 0 0
5211 26 27 1 0 0 0 0
5212 27 28 1 0 0 0 0
5213 28 29 1 0 0 0 0
5214 29 30 1 0 0 0 0
5215 29 31 2 0 0 0 0
5216 8 9 1 0 0 0 0
5217 16 18 1 0 0 0 0
5218 21 24 1 0 0 0 0
5219 M END
5220 > <Name>
5221 Etiproston
5222
5223 > <MolecularFormula>
5224 C24H32O7
5225
5226 > <MolecularWeight>
5227 432.51
5228
5229 > <ExactMass>
5230 432.2148
5231
5232 > <HeavyAtoms>
5233 31
5234
5235 > <Rings>
5236 3
5237
5238 > <AromaticRings>
5239 1
5240
5241 > <MolecularVolume>
5242 421.47
5243
5244 > <RotatableBonds>
5245 11
5246
5247 > <HydrogenBondDonors>
5248 3
5249
5250 > <HydrogenBondAcceptors>
5251 7
5252
5253 > <SLogP>
5254 4.64
5255
5256 > <SMR>
5257 117.57
5258
5259 > <TPSA>
5260 109.59
5261
5262 > <Fsp3Carbons>
5263 0.54
5264
5265 > <Sp3Carbons>
5266 13
5267
5268 > <MolecularComplexity>
5269 44
5270
5271 $$$$
5272 Streptomycin
5273 NPC 12051113412D
5274
5275 40 42 0 0 1 0 999 V2000
5276 4.4449 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5277 5.0580 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5278 4.8865 -1.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5279 5.4996 -2.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5280 6.2842 -2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5281 5.3281 -3.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5282 5.9411 -3.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5283 4.5434 -3.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5284 4.3719 -4.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5285 4.9850 -4.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5286 3.9303 -2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5287 4.1019 -2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5288 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5289 2.7041 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5290 2.4492 -2.5687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5291 2.9341 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5292 2.5986 -3.9898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5293 3.0835 -4.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5294 3.9040 -4.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5295 2.7479 -5.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5296 3.2329 -6.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5297 1.9275 -5.4971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5298 1.5919 -6.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5299 0.7714 -6.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5300 0.4359 -7.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5301 0.2865 -5.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5302 1.4425 -4.8297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5303 0.6221 -4.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5304 1.7781 -4.0760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5305 1.2932 -3.4086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5306 0.4727 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5307 0.1371 -4.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5308 -0.0122 -2.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5309 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5310 1.3693 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5311 0.5846 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5312 2.0367 -1.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5313 1.6317 -0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5314 2.4417 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5315 3.2667 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5316 1 2 1 0 0 0 0
5317 3 2 1 1 0 0 0
5318 3 4 1 0 0 0 0
5319 4 5 1 6 0 0 0
5320 4 6 1 0 0 0 0
5321 6 7 1 1 0 0 0
5322 6 8 1 0 0 0 0
5323 8 9 1 6 0 0 0
5324 9 10 1 0 0 0 0
5325 8 11 1 0 0 0 0
5326 11 12 1 0 0 0 0
5327 3 12 1 0 0 0 0
5328 12 13 1 1 0 0 0
5329 14 13 1 1 0 0 0
5330 14 15 1 0 0 0 0
5331 15 16 1 6 0 0 0
5332 17 16 1 1 0 0 0
5333 17 18 1 0 0 0 0
5334 18 19 1 6 0 0 0
5335 18 20 1 0 0 0 0
5336 20 21 1 1 0 0 0
5337 20 22 1 0 0 0 0
5338 22 23 1 6 0 0 0
5339 23 24 1 0 0 0 0
5340 24 25 1 0 0 0 0
5341 24 26 2 0 0 0 0
5342 22 27 1 0 0 0 0
5343 27 28 1 1 0 0 0
5344 27 29 1 0 0 0 0
5345 17 29 1 0 0 0 0
5346 29 30 1 6 0 0 0
5347 30 31 1 0 0 0 0
5348 31 32 1 0 0 0 0
5349 31 33 2 0 0 0 0
5350 15 34 1 0 0 0 0
5351 34 35 1 0 0 0 0
5352 35 36 1 1 0 0 0
5353 35 37 1 0 0 0 0
5354 14 37 1 0 0 0 0
5355 37 38 1 1 0 0 0
5356 37 39 1 6 0 0 0
5357 39 40 2 0 0 0 0
5358 M END
5359 > <Name>
5360 Streptomycin
5361
5362 > <MolecularFormula>
5363 C21H39N7O12
5364
5365 > <MolecularWeight>
5366 581.57
5367
5368 > <ExactMass>
5369 581.2657
5370
5371 > <HeavyAtoms>
5372 40
5373
5374 > <Rings>
5375 3
5376
5377 > <AromaticRings>
5378 0
5379
5380 > <MolecularVolume>
5381 509.34
5382
5383 > <RotatableBonds>
5384 11
5385
5386 > <HydrogenBondDonors>
5387 14
5388
5389 > <HydrogenBondAcceptors>
5390 19
5391
5392 > <SLogP>
5393 -3.16
5394
5395 > <SMR>
5396 139.57
5397
5398 > <TPSA>
5399 335.57
5400
5401 > <Fsp3Carbons>
5402 0.86
5403
5404 > <Sp3Carbons>
5405 18
5406
5407 > <MolecularComplexity>
5408 62
5409
5410 $$$$
5411 Arformoterol
5412 NPC 12051113412D
5413
5414 25 26 0 0 1 0 999 V2000
5415 3.9153 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5416 3.2008 -3.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5417 2.4864 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5418 2.4864 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5419 1.7719 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5420 1.0574 -2.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5421 0.3429 -1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5422 0.3429 -1.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5423 1.0574 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5424 -0.3715 -0.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5425 -0.3715 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5426 -1.0860 0.4950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5427 -1.8005 0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5428 -1.0860 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5429 -0.3715 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5430 -0.3715 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5431 -1.0860 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5432 -1.0860 3.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5433 -1.8005 2.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5434 -2.5149 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5435 -2.5149 3.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5436 -3.2294 4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5437 -1.8005 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5438 1.0574 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5439 1.7719 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5440 1 2 1 0 0 0 0
5441 2 3 1 0 0 0 0
5442 3 4 1 0 0 0 0
5443 4 5 2 0 0 0 0
5444 5 6 1 0 0 0 0
5445 6 7 1 0 0 0 0
5446 7 8 1 0 0 0 0
5447 8 9 1 6 0 0 0
5448 8 10 1 0 0 0 0
5449 10 11 1 0 0 0 0
5450 11 12 1 0 0 0 0
5451 12 13 1 6 0 0 0
5452 12 14 1 0 0 0 0
5453 14 15 1 0 0 0 0
5454 15 16 2 0 0 0 0
5455 16 17 1 0 0 0 0
5456 17 18 1 0 0 0 0
5457 17 19 2 0 0 0 0
5458 19 20 1 0 0 0 0
5459 20 21 1 0 0 0 0
5460 21 22 2 0 0 0 0
5461 19 23 1 0 0 0 0
5462 14 23 2 0 0 0 0
5463 6 24 2 0 0 0 0
5464 24 25 1 0 0 0 0
5465 3 25 2 0 0 0 0
5466 M END
5467 > <Name>
5468 Arformoterol
5469
5470 > <MolecularFormula>
5471 C19H24N2O4
5472
5473 > <MolecularWeight>
5474 344.40
5475
5476 > <ExactMass>
5477 344.1736
5478
5479 > <HeavyAtoms>
5480 25
5481
5482 > <Rings>
5483 2
5484
5485 > <AromaticRings>
5486 2
5487
5488 > <MolecularVolume>
5489 329.42
5490
5491 > <RotatableBonds>
5492 8
5493
5494 > <HydrogenBondDonors>
5495 4
5496
5497 > <HydrogenBondAcceptors>
5498 6
5499
5500 > <SLogP>
5501 2.79
5502
5503 > <SMR>
5504 97.92
5505
5506 > <TPSA>
5507 90.82
5508
5509 > <Fsp3Carbons>
5510 0.32
5511
5512 > <Sp3Carbons>
5513 6
5514
5515 > <MolecularComplexity>
5516 53
5517
5518 $$$$
5519 Methylprednisolone succinate
5520 NPC 12051113412D
5521
5522 34 37 0 0 1 0 999 V2000
5523 -1.6167 -3.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5524 -1.6315 -2.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5525 -0.9245 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5526 -0.9393 -1.2007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5527 -0.2324 -0.7754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5528 0.5567 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5529 1.0296 -0.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5530 0.5328 0.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5531 0.5297 1.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5532 0.9960 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5533 0.6365 1.7436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5534 1.8189 0.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5535 2.2821 1.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5536 3.1050 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5537 3.4645 0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5538 3.5682 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5539 4.3910 2.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5540 4.8543 2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5541 4.4947 3.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5542 5.6771 2.8095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5543 -0.2471 0.0494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5544 -0.3206 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5545 -0.9689 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5546 -1.6759 0.0238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5547 -2.3976 0.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5548 -1.6611 -0.8010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5549 -2.3680 -1.2263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5550 -2.3828 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5551 -3.0898 -0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5552 -3.7967 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5553 -3.7820 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5554 -4.4889 -2.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5555 -3.0602 -2.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5556 -2.3532 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5557 2 1 1 6 0 0 0
5558 2 3 1 0 0 0 0
5559 4 3 1 6 0 0 0
5560 4 5 1 0 0 0 0
5561 5 6 1 1 0 0 0
5562 6 7 1 0 0 0 0
5563 8 7 1 0 0 0 0
5564 8 9 1 6 0 0 0
5565 8 10 1 1 0 0 0
5566 10 11 2 0 0 0 0
5567 10 12 1 0 0 0 0
5568 12 13 1 0 0 0 0
5569 13 14 1 0 0 0 0
5570 14 15 2 0 0 0 0
5571 14 16 1 0 0 0 0
5572 16 17 1 0 0 0 0
5573 17 18 1 0 0 0 0
5574 18 19 1 0 0 0 0
5575 18 20 2 0 0 0 0
5576 21 8 1 0 0 0 0
5577 5 21 1 0 0 0 0
5578 21 22 1 1 0 0 0
5579 21 23 1 0 0 0 0
5580 24 23 1 0 0 0 0
5581 24 25 1 1 0 0 0
5582 26 24 1 1 0 0 0
5583 26 4 1 0 0 0 0
5584 26 27 1 0 0 0 0
5585 27 28 1 1 0 0 0
5586 27 29 1 0 0 0 0
5587 29 30 2 0 0 0 0
5588 30 31 1 0 0 0 0
5589 31 32 2 0 0 0 0
5590 31 33 1 0 0 0 0
5591 33 34 2 0 0 0 0
5592 2 34 1 0 0 0 0
5593 27 34 1 0 0 0 0
5594 M END
5595 > <Name>
5596 Methylprednisolone succinate
5597
5598 > <MolecularFormula>
5599 C26H34O8
5600
5601 > <MolecularWeight>
5602 474.54
5603
5604 > <ExactMass>
5605 474.2254
5606
5607 > <HeavyAtoms>
5608 34
5609
5610 > <Rings>
5611 4
5612
5613 > <AromaticRings>
5614 0
5615
5616 > <MolecularVolume>
5617 463.40
5618
5619 > <RotatableBonds>
5620 7
5621
5622 > <HydrogenBondDonors>
5623 3
5624
5625 > <HydrogenBondAcceptors>
5626 8
5627
5628 > <SLogP>
5629 3.08
5630
5631 > <SMR>
5632 121.85
5633
5634 > <TPSA>
5635 138.20
5636
5637 > <Fsp3Carbons>
5638 0.69
5639
5640 > <Sp3Carbons>
5641 18
5642
5643 > <MolecularComplexity>
5644 47
5645
5646 $$$$
5647 Methylprednisolone suleptanate
5648 NPC 12051113412D
5649
5650 48 51 0 0 1 0 999 V2000
5651 -3.7080 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5652 -3.7415 -3.6744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5653 -3.0444 -3.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5654 -3.0779 -2.4089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5655 -2.3808 -1.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5656 -1.5865 -2.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5657 -1.1291 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5658 -1.6408 -0.8567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5659 -1.6626 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5660 -0.9142 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5661 -0.8895 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5662 -0.2125 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5663 0.5141 -0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5664 1.2158 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5665 1.1910 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5666 1.9424 -0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5667 2.6441 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5668 3.3707 -0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5669 4.0724 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5670 4.7990 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5671 5.5007 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5672 6.2273 -0.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5673 6.2520 0.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5674 6.9290 -1.1144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5675 6.9042 -1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5676 7.6556 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5677 8.3573 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5678 9.0839 -0.7666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5679 8.6931 -0.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5680 9.4747 -1.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5681 9.8104 -0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5682 -2.4144 -1.1433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5683 -2.5065 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5684 -3.1450 -0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5685 -3.8421 -1.2014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5686 -4.5728 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5687 -3.8086 -2.0257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5688 -4.5057 -2.4669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5689 -4.5392 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5690 -5.2364 -2.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5691 -5.9335 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5692 -5.8999 -3.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5693 -6.5971 -3.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5694 -5.1693 -3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5695 -4.4722 -3.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5696 -3.8086 -2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5697 -3.0779 -1.5839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5698 -2.3808 -2.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5699 2 1 1 6 0 0 0
5700 2 3 1 0 0 0 0
5701 4 3 1 0 0 0 0
5702 4 5 1 0 0 0 0
5703 5 6 1 0 0 0 0
5704 6 7 1 0 0 0 0
5705 7 8 1 0 0 0 0
5706 8 9 1 6 0 0 0
5707 8 10 1 1 0 0 0
5708 10 11 2 0 0 0 0
5709 10 12 1 0 0 0 0
5710 12 13 1 0 0 0 0
5711 13 14 1 0 0 0 0
5712 14 15 2 0 0 0 0
5713 14 16 1 0 0 0 0
5714 16 17 1 0 0 0 0
5715 17 18 1 0 0 0 0
5716 18 19 1 0 0 0 0
5717 19 20 1 0 0 0 0
5718 20 21 1 0 0 0 0
5719 21 22 1 0 0 0 0
5720 22 23 2 0 0 0 0
5721 22 24 1 0 0 0 0
5722 24 25 1 0 0 0 0
5723 24 26 1 0 0 0 0
5724 26 27 1 0 0 0 0
5725 27 28 1 0 0 0 0
5726 28 29 1 0 0 0 0
5727 28 30 2 0 0 0 0
5728 28 31 2 0 0 0 0
5729 8 32 1 0 0 0 0
5730 5 32 1 0 0 0 0
5731 32 33 1 1 0 0 0
5732 32 34 1 0 0 0 0
5733 34 35 1 0 0 0 0
5734 35 36 1 1 0 0 0
5735 35 37 1 0 0 0 0
5736 4 37 1 0 0 0 0
5737 37 38 1 0 0 0 0
5738 38 39 1 1 0 0 0
5739 38 40 1 0 0 0 0
5740 40 41 2 0 0 0 0
5741 41 42 1 0 0 0 0
5742 42 43 2 0 0 0 0
5743 42 44 1 0 0 0 0
5744 44 45 2 0 0 0 0
5745 2 45 1 0 0 0 0
5746 38 45 1 0 0 0 0
5747 37 46 1 6 0 0 0
5748 4 47 1 1 0 0 0
5749 5 48 1 6 0 0 0
5750 M END
5751 > <Name>
5752 Methylprednisolone suleptanate
5753
5754 > <MolecularFormula>
5755 C33H49NO10S
5756
5757 > <MolecularWeight>
5758 651.81
5759
5760 > <ExactMass>
5761 651.3077
5762
5763 > <HeavyAtoms>
5764 45
5765
5766 > <Rings>
5767 4
5768
5769 > <AromaticRings>
5770 0
5771
5772 > <MolecularVolume>
5773 631.59
5774
5775 > <RotatableBonds>
5776 14
5777
5778 > <HydrogenBondDonors>
5779 3
5780
5781 > <HydrogenBondAcceptors>
5782 11
5783
5784 > <SLogP>
5785 5.72
5786
5787 > <SMR>
5788 167.62
5789
5790 > <TPSA>
5791 175.58
5792
5793 > <Fsp3Carbons>
5794 0.76
5795
5796 > <Sp3Carbons>
5797 25
5798
5799 > <MolecularComplexity>
5800 78
5801
5802 $$$$
5803 Sultamicillin
5804 NPC 12051113412D
5805
5806 42 46 0 0 1 0 999 V2000
5807 -2.5312 1.7813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5808 -1.8168 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5809 -3.2457 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5810 -1.1023 1.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5811 -0.3878 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5812 -1.8168 3.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5813 0.4372 3.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5814 -0.3878 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5815 0.4372 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5816 1.2218 3.2737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5817 1.2218 1.9388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5818 1.7067 2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5819 2.4212 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5820 2.4212 2.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5821 1.2164 4.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5822 1.9282 4.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5823 0.4993 4.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5824 2.6453 4.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5825 3.3571 4.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5826 4.0742 4.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5827 4.7860 4.5344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5828 4.0796 3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5829 5.7254 5.4828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5830 4.9111 5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5831 5.5229 4.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5832 6.1034 4.7495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5833 6.1090 3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5834 6.6896 4.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5835 6.1130 2.7578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5836 4.0861 5.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5837 4.6976 6.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5838 5.5118 6.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5839 6.4398 5.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5840 -0.9712 3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5841 -3.9602 3.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5842 -4.6747 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5843 -4.6747 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5844 -3.9602 1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5845 -3.2457 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5846 -2.5312 0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5847 0.4372 1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5848 6.8179 5.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5849 1 2 1 0 0 0 0
5850 1 3 1 0 0 0 0
5851 2 4 1 0 0 0 0
5852 2 6 2 0 0 0 0
5853 8 5 1 0 0 0 0
5854 5 9 1 0 0 0 0
5855 7 8 1 0 0 0 0
5856 9 11 1 0 0 0 0
5857 7 9 1 0 0 0 0
5858 10 7 1 0 0 0 0
5859 11 12 1 0 0 0 0
5860 10 12 1 0 0 0 0
5861 12 13 1 0 0 0 0
5862 12 14 1 0 0 0 0
5863 10 15 1 1 0 0 0
5864 15 16 1 0 0 0 0
5865 15 17 2 0 0 0 0
5866 16 18 1 0 0 0 0
5867 18 19 1 0 0 0 0
5868 19 20 1 0 0 0 0
5869 20 22 2 0 0 0 0
5870 24 21 1 0 0 0 0
5871 21 25 1 0 0 0 0
5872 23 24 1 0 0 0 0
5873 23 26 1 0 0 0 0
5874 25 27 1 0 0 0 0
5875 27 28 1 0 0 0 0
5876 28 26 1 0 0 0 0
5877 26 25 1 0 0 0 0
5878 27 29 2 0 0 0 0
5879 24 30 1 0 0 0 0
5880 24 31 1 0 0 0 0
5881 23 32 2 0 0 0 0
5882 23 33 2 0 0 0 0
5883 8 34 2 0 0 0 0
5884 38 3 1 0 0 0 0
5885 3 39 2 0 0 0 0
5886 35 36 2 0 0 0 0
5887 36 37 1 0 0 0 0
5888 37 38 2 0 0 0 0
5889 35 39 1 0 0 0 0
5890 1 40 1 6 0 0 0
5891 5 4 1 6 0 0 0
5892 9 41 1 1 0 0 0
5893 26 42 1 1 0 0 0
5894 21 20 1 1 0 0 0
5895 M END
5896 > <Name>
5897 Sultamicillin
5898
5899 > <MolecularFormula>
5900 C25H30N4O9S2
5901
5902 > <MolecularWeight>
5903 594.66
5904
5905 > <ExactMass>
5906 594.1454
5907
5908 > <HeavyAtoms>
5909 40
5910
5911 > <Rings>
5912 5
5913
5914 > <AromaticRings>
5915 1
5916
5917 > <MolecularVolume>
5918 507.37
5919
5920 > <RotatableBonds>
5921 9
5922
5923 > <HydrogenBondDonors>
5924 2
5925
5926 > <HydrogenBondAcceptors>
5927 13
5928
5929 > <SLogP>
5930 2.50
5931
5932 > <SMR>
5933 144.11
5934
5935 > <TPSA>
5936 182.48
5937
5938 > <Fsp3Carbons>
5939 0.56
5940
5941 > <Sp3Carbons>
5942 14
5943
5944 > <MolecularComplexity>
5945 76
5946
5947 $$$$
5948 Levonorgestrel
5949 NPC 12051113412D
5950
5951 27 30 0 0 0 0 999 V2000
5952 0.8527 0.5940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5953 0.8600 -0.2323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5954 1.5609 1.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5955 0.1513 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5956 0.8527 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5957 0.1549 -0.6455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5958 2.2697 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5959 2.2845 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5960 2.6386 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5961 1.5609 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5962 -0.5680 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5963 0.1143 1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5964 -0.5680 -0.2361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5965 0.1549 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5966 3.5540 2.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5967 -1.2769 -0.6493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5968 -0.5570 -1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5969 -1.2659 -1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5970 -1.9852 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5971 -1.9741 -1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5972 -2.6939 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5973 -2.6865 -1.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5974 -3.4285 -1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5975 0.8638 -0.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5976 0.1291 0.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5977 -0.5680 -1.0481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5978 -1.2769 0.1918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5979 1 2 1 0 0 0 0
5980 1 3 1 0 0 0 0
5981 1 4 1 0 0 0 0
5982 1 5 1 1 0 0 0
5983 2 6 1 0 0 0 0
5984 2 7 1 0 0 0 0
5985 3 8 1 0 0 0 0
5986 3 9 1 6 0 0 0
5987 3 10 1 1 0 0 0
5988 4 11 1 0 0 0 0
5989 5 12 1 0 0 0 0
5990 6 13 1 0 0 0 0
5991 6 14 1 0 0 0 0
5992 9 15 3 0 0 0 0
5993 13 16 1 0 0 0 0
5994 14 17 1 0 0 0 0
5995 16 18 1 0 0 0 0
5996 16 19 1 0 0 0 0
5997 18 20 2 0 0 0 0
5998 19 21 1 0 0 0 0
5999 20 22 1 0 0 0 0
6000 22 23 2 0 0 0 0
6001 7 8 1 0 0 0 0
6002 11 13 1 0 0 0 0
6003 17 18 1 0 0 0 0
6004 21 22 1 0 0 0 0
6005 2 24 1 6 0 0 0
6006 6 25 1 1 0 0 0
6007 13 26 1 6 0 0 0
6008 16 27 1 1 0 0 0
6009 M END
6010 > <Name>
6011 Levonorgestrel
6012
6013 > <MolecularFormula>
6014 C21H28O2
6015
6016 > <MolecularWeight>
6017 312.45
6018
6019 > <ExactMass>
6020 312.2089
6021
6022 > <HeavyAtoms>
6023 23
6024
6025 > <Rings>
6026 4
6027
6028 > <AromaticRings>
6029 0
6030
6031 > <MolecularVolume>
6032 329.44
6033
6034 > <RotatableBonds>
6035 1
6036
6037 > <HydrogenBondDonors>
6038 1
6039
6040 > <HydrogenBondAcceptors>
6041 2
6042
6043 > <SLogP>
6044 4.17
6045
6046 > <SMR>
6047 91.00
6048
6049 > <TPSA>
6050 37.30
6051
6052 > <Fsp3Carbons>
6053 0.76
6054
6055 > <Sp3Carbons>
6056 16
6057
6058 > <MolecularComplexity>
6059 42
6060
6061 $$$$
6062 Norgestrel
6063 NPC 12051113412D
6064
6065 27 30 0 0 0 0 999 V2000
6066 0.8923 0.6067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6067 0.8923 -0.2011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6068 1.6012 1.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6069 0.1728 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6070 0.8853 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6071 0.1728 -0.6137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6072 1.8785 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6073 2.2142 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6074 2.4407 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6075 1.6083 1.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6076 -0.5431 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6077 0.1517 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6078 -0.5431 -0.2011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6079 0.1728 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6080 3.1920 1.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6081 -1.2486 -0.6137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6082 -0.5431 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6083 -1.2486 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6084 -1.9646 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6085 -1.9646 -1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6086 -2.6769 -0.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6087 -2.6769 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6088 -3.4107 -1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6089 0.8853 -1.0793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6090 0.1658 0.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6091 -0.5467 -1.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6092 -1.2591 0.2116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6093 1 2 1 0 0 0 0
6094 1 3 1 0 0 0 0
6095 1 4 1 0 0 0 0
6096 1 5 1 1 0 0 0
6097 2 6 1 0 0 0 0
6098 2 7 1 0 0 0 0
6099 3 8 1 0 0 0 0
6100 3 9 1 6 0 0 0
6101 3 10 1 1 0 0 0
6102 4 11 1 0 0 0 0
6103 5 12 1 0 0 0 0
6104 6 13 1 0 0 0 0
6105 6 14 1 0 0 0 0
6106 9 15 3 0 0 0 0
6107 13 16 1 0 0 0 0
6108 14 17 1 0 0 0 0
6109 16 18 1 0 0 0 0
6110 16 19 1 0 0 0 0
6111 18 20 2 0 0 0 0
6112 19 21 1 0 0 0 0
6113 20 22 1 0 0 0 0
6114 22 23 2 0 0 0 0
6115 7 8 1 0 0 0 0
6116 11 13 1 0 0 0 0
6117 17 18 1 0 0 0 0
6118 21 22 1 0 0 0 0
6119 2 24 1 6 0 0 0
6120 6 25 1 1 0 0 0
6121 13 26 1 6 0 0 0
6122 16 27 1 1 0 0 0
6123 M END
6124 > <Name>
6125 Norgestrel
6126
6127 > <MolecularFormula>
6128 C21H28O2
6129
6130 > <MolecularWeight>
6131 312.45
6132
6133 > <ExactMass>
6134 312.2089
6135
6136 > <HeavyAtoms>
6137 23
6138
6139 > <Rings>
6140 4
6141
6142 > <AromaticRings>
6143 0
6144
6145 > <MolecularVolume>
6146 329.44
6147
6148 > <RotatableBonds>
6149 1
6150
6151 > <HydrogenBondDonors>
6152 1
6153
6154 > <HydrogenBondAcceptors>
6155 2
6156
6157 > <SLogP>
6158 4.17
6159
6160 > <SMR>
6161 91.00
6162
6163 > <TPSA>
6164 37.30
6165
6166 > <Fsp3Carbons>
6167 0.76
6168
6169 > <Sp3Carbons>
6170 16
6171
6172 > <MolecularComplexity>
6173 42
6174
6175 $$$$
6176 Leucovorin
6177 NPC 12051113412D
6178
6179 35 37 0 0 0 0 999 V2000
6180 -0.5862 0.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6181 0.1286 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6182 -0.5862 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6183 -1.2943 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6184 0.8438 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6185 0.1286 -0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6186 0.1255 1.8975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6187 -1.2956 1.8979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6188 -2.0086 0.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6189 -1.2937 -0.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6190 0.8404 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6191 1.5622 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6192 0.8417 -0.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6193 -2.0086 1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6194 2.2705 0.6658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6195 -2.7290 1.9045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6196 2.9932 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6197 3.7028 0.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6198 2.9984 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6199 4.4191 0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6200 3.7120 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6201 4.4279 -0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6202 5.1505 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6203 5.8588 -0.5719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6204 5.1524 -1.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6205 6.5772 -0.9822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6206 7.2883 -0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6207 6.5776 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6208 8.0025 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6209 7.2905 -2.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6210 5.8652 -2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6211 8.7176 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6212 9.4340 -0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6213 8.7172 0.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6214 -0.5862 -0.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6215 1 2 1 0 0 0 0
6216 1 3 2 0 0 0 0
6217 1 4 1 0 0 0 0
6218 2 5 1 0 0 0 0
6219 2 6 1 0 0 0 0
6220 3 7 1 0 0 0 0
6221 3 8 1 0 0 0 0
6222 4 9 1 0 0 0 0
6223 4 10 2 0 0 0 0
6224 5 11 1 0 0 0 0
6225 5 12 1 0 0 0 0
6226 6 13 2 0 0 0 0
6227 8 14 1 0 0 0 0
6228 12 15 1 0 0 0 0
6229 14 16 1 0 0 0 0
6230 15 17 1 0 0 0 0
6231 17 18 1 0 0 0 0
6232 17 19 2 0 0 0 0
6233 18 20 2 0 0 0 0
6234 19 21 1 0 0 0 0
6235 20 22 1 0 0 0 0
6236 22 23 1 0 0 0 0
6237 23 24 1 0 0 0 0
6238 23 25 2 0 0 0 0
6239 26 24 1 1 0 0 0
6240 26 27 1 0 0 0 0
6241 26 28 1 0 0 0 0
6242 27 29 1 0 0 0 0
6243 28 30 1 0 0 0 0
6244 28 31 2 0 0 0 0
6245 29 32 1 0 0 0 0
6246 32 33 1 0 0 0 0
6247 32 34 2 0 0 0 0
6248 7 11 1 0 0 0 0
6249 9 14 2 0 0 0 0
6250 21 22 2 0 0 0 0
6251 6 35 1 0 0 0 0
6252 M END
6253 > <Name>
6254 Leucovorin
6255
6256 > <MolecularFormula>
6257 C20H23N7O7
6258
6259 > <MolecularWeight>
6260 473.44
6261
6262 > <ExactMass>
6263 473.1659
6264
6265 > <HeavyAtoms>
6266 34
6267
6268 > <Rings>
6269 3
6270
6271 > <AromaticRings>
6272 2
6273
6274 > <MolecularVolume>
6275 407.81
6276
6277 > <RotatableBonds>
6278 9
6279
6280 > <HydrogenBondDonors>
6281 7
6282
6283 > <HydrogenBondAcceptors>
6284 14
6285
6286 > <SLogP>
6287 1.15
6288
6289 > <SMR>
6290 122.83
6291
6292 > <TPSA>
6293 219.84
6294
6295 > <Fsp3Carbons>
6296 0.30
6297
6298 > <Sp3Carbons>
6299 6
6300
6301 > <MolecularComplexity>
6302 74
6303
6304 $$$$
6305 Leucovorin
6306 NPC 12051113412D
6307
6308 34 36 0 0 1 0 999 V2000
6309 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6310 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6311 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6312 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6313 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6314 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6315 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6316 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6317 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6318 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6319 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6320 2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6321 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6322 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6323 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6324 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6325 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6326 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6327 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6328 5.0013 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6329 5.7158 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6330 6.4302 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6331 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6332 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6333 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6334 9.2881 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6335 8.5737 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6336 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6337 7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6338 5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6339 1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6340 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6341 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6342 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6343 1 2 1 0 0 0 0
6344 2 3 2 0 0 0 0
6345 3 4 1 0 0 0 0
6346 4 5 2 0 0 0 0
6347 4 6 1 0 0 0 0
6348 6 7 2 0 0 0 0
6349 7 8 1 0 0 0 0
6350 8 9 1 0 0 0 0
6351 9 10 1 0 0 0 0
6352 10 11 1 0 0 0 0
6353 11 12 1 0 0 0 0
6354 12 13 1 0 0 0 0
6355 13 14 2 0 0 0 0
6356 14 15 1 0 0 0 0
6357 15 16 2 0 0 0 0
6358 16 17 1 0 0 0 0
6359 17 18 2 0 0 0 0
6360 13 18 1 0 0 0 0
6361 16 19 1 0 0 0 0
6362 19 20 2 0 0 0 0
6363 19 21 1 0 0 0 0
6364 22 21 1 6 0 0 0
6365 22 23 1 0 0 0 0
6366 23 24 1 0 0 0 0
6367 24 25 1 0 0 0 0
6368 25 26 1 0 0 0 0
6369 25 27 2 0 0 0 0
6370 22 28 1 0 0 0 0
6371 28 29 1 0 0 0 0
6372 28 30 2 0 0 0 0
6373 10 31 1 0 0 0 0
6374 6 31 1 0 0 0 0
6375 31 32 1 0 0 0 0
6376 32 33 2 0 0 0 0
6377 7 34 1 0 0 0 0
6378 2 34 1 0 0 0 0
6379 M END
6380 > <Name>
6381 Leucovorin
6382
6383 > <MolecularFormula>
6384 C20H23N7O7
6385
6386 > <MolecularWeight>
6387 473.44
6388
6389 > <ExactMass>
6390 473.1659
6391
6392 > <HeavyAtoms>
6393 34
6394
6395 > <Rings>
6396 3
6397
6398 > <AromaticRings>
6399 2
6400
6401 > <MolecularVolume>
6402 407.81
6403
6404 > <RotatableBonds>
6405 9
6406
6407 > <HydrogenBondDonors>
6408 7
6409
6410 > <HydrogenBondAcceptors>
6411 14
6412
6413 > <SLogP>
6414 1.15
6415
6416 > <SMR>
6417 122.83
6418
6419 > <TPSA>
6420 219.84
6421
6422 > <Fsp3Carbons>
6423 0.30
6424
6425 > <Sp3Carbons>
6426 6
6427
6428 > <MolecularComplexity>
6429 74
6430
6431 $$$$
6432 Olvanil
6433 NPC 12051113412D
6434
6435 30 30 0 0 0 0 999 V2000
6436 -4.7200 0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6437 -5.4336 -0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6438 -4.7368 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6439 -4.0063 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6440 -6.1528 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6441 -5.4503 1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6442 -3.2815 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6443 -6.1640 0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6444 -6.8551 -0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6445 -2.5679 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6446 -6.8832 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6447 -6.8384 -1.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6448 -1.8487 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6449 -2.5792 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6450 -1.1351 -0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6451 -0.4270 0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6452 0.3034 -0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6453 1.0057 0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6454 1.7195 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6455 2.4218 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6456 3.1578 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6457 3.8545 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6458 4.5681 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6459 5.2819 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6460 6.0066 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6461 6.7202 0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6462 7.4395 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6463 8.1363 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6464 8.8668 -0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6465 9.5747 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6466 1 2 2 0 0 0 0
6467 1 3 1 0 0 0 0
6468 1 4 1 0 0 0 0
6469 2 5 1 0 0 0 0
6470 3 6 2 0 0 0 0
6471 4 7 1 0 0 0 0
6472 5 8 2 0 0 0 0
6473 5 9 1 0 0 0 0
6474 7 10 1 0 0 0 0
6475 8 11 1 0 0 0 0
6476 9 12 1 0 0 0 0
6477 10 13 1 0 0 0 0
6478 10 14 2 0 0 0 0
6479 13 15 1 0 0 0 0
6480 15 16 1 0 0 0 0
6481 16 17 1 0 0 0 0
6482 17 18 1 0 0 0 0
6483 18 19 1 0 0 0 0
6484 19 20 1 0 0 0 0
6485 20 21 1 0 0 0 0
6486 21 22 2 0 0 0 0
6487 22 23 1 0 0 0 0
6488 23 24 1 0 0 0 0
6489 24 25 1 0 0 0 0
6490 25 26 1 0 0 0 0
6491 26 27 1 0 0 0 0
6492 27 28 1 0 0 0 0
6493 28 29 1 0 0 0 0
6494 29 30 1 0 0 0 0
6495 6 8 1 0 0 0 0
6496 M END
6497 > <Name>
6498 Olvanil
6499
6500 > <MolecularFormula>
6501 C26H43NO3
6502
6503 > <MolecularWeight>
6504 417.62
6505
6506 > <ExactMass>
6507 417.3243
6508
6509 > <HeavyAtoms>
6510 30
6511
6512 > <Rings>
6513 1
6514
6515 > <AromaticRings>
6516 1
6517
6518 > <MolecularVolume>
6519 459.27
6520
6521 > <RotatableBonds>
6522 18
6523
6524 > <HydrogenBondDonors>
6525 2
6526
6527 > <HydrogenBondAcceptors>
6528 4
6529
6530 > <SLogP>
6531 7.05
6532
6533 > <SMR>
6534 125.96
6535
6536 > <TPSA>
6537 58.56
6538
6539 > <Fsp3Carbons>
6540 0.65
6541
6542 > <Sp3Carbons>
6543 17
6544
6545 > <MolecularComplexity>
6546 56
6547
6548 $$$$
6549 Etoposide phosphate
6550 NPC 12051113412D
6551
6552 46 52 0 0 0 0 999 V2000
6553 0.7374 -0.4823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6554 -0.0093 -0.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6555 1.4098 -0.1021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6556 0.7374 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6557 -0.0371 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6558 -0.7003 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6559 1.4051 0.7095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6560 2.2120 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6561 1.4515 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6562 0.0417 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6563 0.7048 1.1083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6564 -0.7003 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6565 -1.4191 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6566 2.1842 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6567 2.6852 0.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6568 2.4996 -0.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6569 1.4701 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6570 0.0324 -2.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6571 0.7048 1.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6572 -1.4191 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6573 -2.1889 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6574 0.7791 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6575 2.1656 -2.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6576 -0.6586 -3.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6577 -0.0371 2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6578 -2.2260 0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6579 -2.7176 0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6580 0.7791 -3.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6581 2.8892 -2.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6582 -1.4144 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6583 -0.7281 1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6584 -0.0371 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6585 1.4748 -4.0670 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6586 -1.4377 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6587 -0.7467 3.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6588 0.6679 3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6589 1.1083 -4.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6590 2.2817 -4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6591 1.8550 -3.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6592 -1.4191 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6593 -2.1564 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6594 -0.7652 4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6595 -2.1796 3.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6596 -2.8335 2.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6597 -2.8288 3.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6598 -3.6173 3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6599 1 2 1 0 0 0 0
6600 1 3 1 0 0 0 0
6601 1 4 1 6 0 0 0
6602 2 5 2 0 0 0 0
6603 2 6 1 0 0 0 0
6604 3 7 1 0 0 0 0
6605 3 8 1 6 0 0 0
6606 4 9 1 0 0 0 0
6607 4 10 2 0 0 0 0
6608 5 11 1 0 0 0 0
6609 5 12 1 0 0 0 0
6610 6 13 2 0 0 0 0
6611 7 14 1 1 0 0 0
6612 8 15 1 0 0 0 0
6613 8 16 2 0 0 0 0
6614 9 17 2 0 0 0 0
6615 10 18 1 0 0 0 0
6616 11 19 1 1 0 0 0
6617 12 20 2 0 0 0 0
6618 13 21 1 0 0 0 0
6619 17 22 1 0 0 0 0
6620 17 23 1 0 0 0 0
6621 18 24 1 0 0 0 0
6622 19 25 1 0 0 0 0
6623 20 26 1 0 0 0 0
6624 21 27 1 0 0 0 0
6625 22 28 1 0 0 0 0
6626 23 29 1 0 0 0 0
6627 24 30 1 0 0 0 0
6628 25 31 1 0 0 0 0
6629 25 32 1 0 0 0 0
6630 28 33 1 0 0 0 0
6631 31 34 1 0 0 0 0
6632 32 35 1 0 0 0 0
6633 32 36 1 0 0 0 0
6634 33 37 1 0 0 0 0
6635 33 38 1 0 0 0 0
6636 33 39 2 0 0 0 0
6637 34 40 1 0 0 0 0
6638 34 41 1 0 0 0 0
6639 35 42 1 0 0 0 0
6640 40 43 1 0 0 0 0
6641 41 44 1 0 0 0 0
6642 43 45 1 0 0 0 0
6643 45 46 1 0 0 0 0
6644 7 11 1 0 0 0 0
6645 13 20 1 0 0 0 0
6646 14 15 1 0 0 0 0
6647 18 22 2 0 0 0 0
6648 26 27 1 0 0 0 0
6649 35 40 1 0 0 0 0
6650 44 45 1 0 0 0 0
6651 M END
6652 > <Name>
6653 Etoposide phosphate
6654
6655 > <MolecularFormula>
6656 C29H33O16P
6657
6658 > <MolecularWeight>
6659 668.54
6660
6661 > <ExactMass>
6662 668.1506
6663
6664 > <HeavyAtoms>
6665 46
6666
6667 > <Rings>
6668 7
6669
6670 > <AromaticRings>
6671 2
6672
6673 > <MolecularVolume>
6674 543.93
6675
6676 > <RotatableBonds>
6677 7
6678
6679 > <HydrogenBondDonors>
6680 4
6681
6682 > <HydrogenBondAcceptors>
6683 16
6684
6685 > <SLogP>
6686 3.73
6687
6688 > <SMR>
6689 153.13
6690
6691 > <TPSA>
6692 219.78
6693
6694 > <Fsp3Carbons>
6695 0.55
6696
6697 > <Sp3Carbons>
6698 16
6699
6700 > <MolecularComplexity>
6701 62
6702
6703 $$$$
6704 Ursodiol
6705 NPC 12051113412D
6706
6707 28 31 0 0 1 0 999 V2000
6708 0.9240 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6709 1.4760 -1.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6710 2.2830 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6711 2.5379 -2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6712 3.3449 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6713 3.8969 -1.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6714 3.5998 -3.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6715 1.2211 -0.6163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6716 1.7060 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6717 1.2211 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6718 0.4364 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6719 -0.2780 0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6720 -0.2780 1.7012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6721 0.4364 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6722 -0.9925 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6723 -1.7070 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6724 -2.4214 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6725 -3.1359 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6726 -3.8504 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6727 -3.1359 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6728 -2.4214 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6729 -1.7070 0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6730 -1.7070 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6731 -0.9925 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6732 -0.9925 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6733 -0.2780 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6734 0.4364 -0.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6735 0.3777 -1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6736 2 1 1 1 0 0 0
6737 2 3 1 0 0 0 0
6738 3 4 1 0 0 0 0
6739 4 5 1 0 0 0 0
6740 5 6 1 0 0 0 0
6741 5 7 2 0 0 0 0
6742 8 2 1 0 0 0 0
6743 8 9 1 6 0 0 0
6744 9 10 1 0 0 0 0
6745 11 10 1 0 0 0 0
6746 12 11 1 1 0 0 0
6747 12 13 1 0 0 0 0
6748 13 14 1 6 0 0 0
6749 13 15 1 0 0 0 0
6750 16 15 1 1 0 0 0
6751 16 17 1 0 0 0 0
6752 18 17 1 0 0 0 0
6753 18 19 1 1 0 0 0
6754 18 20 1 0 0 0 0
6755 20 21 1 0 0 0 0
6756 22 21 1 0 0 0 0
6757 22 16 1 0 0 0 0
6758 22 23 1 6 0 0 0
6759 24 22 1 0 0 0 0
6760 12 24 1 0 0 0 0
6761 24 25 1 6 0 0 0
6762 25 26 1 0 0 0 0
6763 27 26 1 0 0 0 0
6764 27 8 1 0 0 0 0
6765 11 27 1 0 0 0 0
6766 27 28 1 6 0 0 0
6767 M END
6768 > <Name>
6769 Ursodiol
6770
6771 > <MolecularFormula>
6772 C24H40O4
6773
6774 > <MolecularWeight>
6775 392.57
6776
6777 > <ExactMass>
6778 392.2927
6779
6780 > <HeavyAtoms>
6781 28
6782
6783 > <Rings>
6784 4
6785
6786 > <AromaticRings>
6787 0
6788
6789 > <MolecularVolume>
6790 406.84
6791
6792 > <RotatableBonds>
6793 4
6794
6795 > <HydrogenBondDonors>
6796 3
6797
6798 > <HydrogenBondAcceptors>
6799 4
6800
6801 > <SLogP>
6802 5.05
6803
6804 > <SMR>
6805 109.67
6806
6807 > <TPSA>
6808 77.76
6809
6810 > <Fsp3Carbons>
6811 0.96
6812
6813 > <Sp3Carbons>
6814 23
6815
6816 > <MolecularComplexity>
6817 38
6818
6819 $$$$
6820 Chenodiol
6821 NPC 12051113412D
6822
6823 28 31 0 0 1 0 999 V2000
6824 0.9240 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6825 1.4760 -1.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6826 2.2830 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6827 2.5379 -2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6828 3.3449 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6829 3.8969 -1.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6830 3.5998 -3.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6831 1.2211 -0.6163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6832 1.7060 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6833 1.2211 0.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6834 0.4364 0.4637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6835 -0.2780 0.8762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6836 -0.2780 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6837 0.4364 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6838 -0.9925 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6839 -1.7070 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6840 -2.4214 2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6841 -3.1359 1.7012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6842 -3.8504 2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6843 -3.1359 0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6844 -2.4214 0.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6845 -1.7070 0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6846 -1.7070 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6847 -0.9925 0.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6848 -0.9925 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6849 -0.2780 -0.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6850 0.4364 -0.3613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6851 0.3777 -1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6852 2 1 1 1 0 0 0
6853 2 3 1 0 0 0 0
6854 3 4 1 0 0 0 0
6855 4 5 1 0 0 0 0
6856 5 6 1 0 0 0 0
6857 5 7 2 0 0 0 0
6858 8 2 1 0 0 0 0
6859 8 9 1 1 0 0 0
6860 9 10 1 0 0 0 0
6861 11 10 1 0 0 0 0
6862 12 11 1 6 0 0 0
6863 12 13 1 0 0 0 0
6864 13 14 1 1 0 0 0
6865 13 15 1 0 0 0 0
6866 16 15 1 1 0 0 0
6867 16 17 1 0 0 0 0
6868 18 17 1 0 0 0 0
6869 18 19 1 1 0 0 0
6870 18 20 1 0 0 0 0
6871 20 21 1 0 0 0 0
6872 22 21 1 0 0 0 0
6873 22 16 1 0 0 0 0
6874 22 23 1 1 0 0 0
6875 24 22 1 0 0 0 0
6876 12 24 1 0 0 0 0
6877 24 25 1 6 0 0 0
6878 25 26 1 0 0 0 0
6879 27 26 1 0 0 0 0
6880 27 8 1 0 0 0 0
6881 11 27 1 0 0 0 0
6882 27 28 1 6 0 0 0
6883 M END
6884 > <Name>
6885 Chenodiol
6886
6887 > <MolecularFormula>
6888 C24H40O4
6889
6890 > <MolecularWeight>
6891 392.57
6892
6893 > <ExactMass>
6894 392.2927
6895
6896 > <HeavyAtoms>
6897 28
6898
6899 > <Rings>
6900 4
6901
6902 > <AromaticRings>
6903 0
6904
6905 > <MolecularVolume>
6906 406.84
6907
6908 > <RotatableBonds>
6909 4
6910
6911 > <HydrogenBondDonors>
6912 3
6913
6914 > <HydrogenBondAcceptors>
6915 4
6916
6917 > <SLogP>
6918 5.05
6919
6920 > <SMR>
6921 109.67
6922
6923 > <TPSA>
6924 77.76
6925
6926 > <Fsp3Carbons>
6927 0.96
6928
6929 > <Sp3Carbons>
6930 23
6931
6932 > <MolecularComplexity>
6933 38
6934
6935 $$$$
6936 Quinine
6937 NPC 12051113412D
6938
6939 25 28 0 0 0 0 999 V2000
6940 -3.6434 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6941 -2.9296 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6942 -2.2163 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6943 -1.4975 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6944 -0.7887 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6945 -0.7874 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6946 -1.4936 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6947 -2.2012 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6948 -0.0646 2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6949 0.6570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6950 0.6556 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6951 -0.0676 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6952 -0.0689 -0.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6953 -0.7921 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6954 1.1475 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6955 1.4829 -2.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6956 2.2158 -1.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6957 2.2540 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6958 1.5611 -0.4218 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
6959 0.7480 -0.8117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6960 0.7883 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6961 1.7878 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6962 0.7416 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6963 2.9106 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6964 3.6434 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6965 1 2 1 0 0 0 0
6966 2 3 1 0 0 0 0
6967 3 4 2 0 0 0 0
6968 4 5 1 0 0 0 0
6969 5 6 2 0 0 0 0
6970 6 7 1 0 0 0 0
6971 7 8 2 0 0 0 0
6972 3 8 1 0 0 0 0
6973 6 9 1 0 0 0 0
6974 9 10 2 0 0 0 0
6975 10 11 1 0 0 0 0
6976 11 12 2 0 0 0 0
6977 5 12 1 0 0 0 0
6978 12 13 1 0 0 0 0
6979 13 14 1 6 0 0 0
6980 16 15 1 1 0 0 0
6981 16 17 1 0 0 0 0
6982 17 18 1 0 0 0 0
6983 18 19 1 0 0 0 0
6984 19 20 1 0 0 0 0
6985 20 21 1 0 0 0 0
6986 16 21 1 0 0 0 0
6987 13 20 1 0 0 0 0
6988 19 22 1 1 0 0 0
6989 22 15 1 0 0 0 0
6990 20 23 1 6 0 0 0
6991 17 24 1 6 0 0 0
6992 24 25 2 0 0 0 0
6993 M END
6994 > <Name>
6995 Quinine
6996
6997 > <MolecularFormula>
6998 C20H24N2O2
6999
7000 > <MolecularWeight>
7001 324.42
7002
7003 > <ExactMass>
7004 324.1838
7005
7006 > <HeavyAtoms>
7007 24
7008
7009 > <Rings>
7010 5
7011
7012 > <AromaticRings>
7013 2
7014
7015 > <MolecularVolume>
7016 303.26
7017
7018 > <RotatableBonds>
7019 4
7020
7021 > <HydrogenBondDonors>
7022 1
7023
7024 > <HydrogenBondAcceptors>
7025 4
7026
7027 > <SLogP>
7028 4.03
7029
7030 > <SMR>
7031 96.52
7032
7033 > <TPSA>
7034 45.59
7035
7036 > <Fsp3Carbons>
7037 0.45
7038
7039 > <Sp3Carbons>
7040 9
7041
7042 > <MolecularComplexity>
7043 60
7044
7045 $$$$
7046 Quinidine
7047 NPC 12051113412D
7048
7049 25 28 0 0 0 0 999 V2000
7050 -3.6434 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7051 -2.9296 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7052 -2.2163 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7053 -1.4975 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7054 -0.7887 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7055 -0.7874 1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7056 -1.4936 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7057 -2.2012 1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7058 -0.0646 2.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7059 0.6570 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7060 0.6556 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7061 -0.0676 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7062 -0.0689 -0.3609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7063 -0.7921 -0.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7064 1.1475 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7065 1.4829 -2.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7066 2.2158 -1.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7067 2.2540 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7068 1.5611 -0.4218 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
7069 0.7480 -0.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7070 0.7883 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7071 1.7878 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7072 0.7416 -0.0903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7073 2.9106 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7074 3.6434 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7075 1 2 1 0 0 0 0
7076 2 3 1 0 0 0 0
7077 3 4 2 0 0 0 0
7078 4 5 1 0 0 0 0
7079 5 6 2 0 0 0 0
7080 6 7 1 0 0 0 0
7081 7 8 2 0 0 0 0
7082 3 8 1 0 0 0 0
7083 6 9 1 0 0 0 0
7084 9 10 2 0 0 0 0
7085 10 11 1 0 0 0 0
7086 11 12 2 0 0 0 0
7087 5 12 1 0 0 0 0
7088 12 13 1 0 0 0 0
7089 13 14 1 1 0 0 0
7090 16 15 1 1 0 0 0
7091 16 17 1 0 0 0 0
7092 17 18 1 0 0 0 0
7093 18 19 1 0 0 0 0
7094 19 20 1 0 0 0 0
7095 20 21 1 0 0 0 0
7096 16 21 1 0 0 0 0
7097 13 20 1 0 0 0 0
7098 19 22 1 1 0 0 0
7099 22 15 1 0 0 0 0
7100 20 23 1 1 0 0 0
7101 17 24 1 6 0 0 0
7102 24 25 2 0 0 0 0
7103 M END
7104 > <Name>
7105 Quinidine
7106
7107 > <MolecularFormula>
7108 C20H24N2O2
7109
7110 > <MolecularWeight>
7111 324.42
7112
7113 > <ExactMass>
7114 324.1838
7115
7116 > <HeavyAtoms>
7117 24
7118
7119 > <Rings>
7120 5
7121
7122 > <AromaticRings>
7123 2
7124
7125 > <MolecularVolume>
7126 303.26
7127
7128 > <RotatableBonds>
7129 4
7130
7131 > <HydrogenBondDonors>
7132 1
7133
7134 > <HydrogenBondAcceptors>
7135 4
7136
7137 > <SLogP>
7138 4.03
7139
7140 > <SMR>
7141 96.52
7142
7143 > <TPSA>
7144 45.59
7145
7146 > <Fsp3Carbons>
7147 0.45
7148
7149 > <Sp3Carbons>
7150 9
7151
7152 > <MolecularComplexity>
7153 60
7154
7155 $$$$
7156 Rutin
7157 NPC 12051113412D
7158
7159 43 47 0 0 1 0 999 V2000
7160 0.5982 3.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7161 1.3126 2.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7162 1.3126 1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7163 2.0271 1.5541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7164 2.0271 0.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7165 1.3126 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7166 1.3126 -0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7167 0.5982 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7168 0.5982 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7169 -0.1163 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7170 -0.8308 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7171 -0.8308 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7172 -1.5453 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7173 -2.2597 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7174 -2.9742 -0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7175 -3.6887 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7176 -4.4031 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7177 -3.6887 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7178 -2.9742 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7179 -2.9742 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7180 -2.2597 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7181 -1.5453 -2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7182 -1.5453 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7183 -0.8308 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7184 -0.1163 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7185 -0.1163 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7186 -0.8308 1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7187 -0.8308 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7188 -1.5453 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7189 -2.2597 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7190 -1.5453 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7191 1.3126 -2.1584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7192 1.3126 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7193 2.0271 -1.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7194 2.7416 -2.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7195 2.0271 -0.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7196 2.7416 -0.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7197 2.7416 1.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7198 3.4560 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7199 2.7416 2.7916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7200 3.4560 3.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7201 2.0271 3.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7202 2.0271 4.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7203 2 1 1 1 0 0 0
7204 2 3 1 0 0 0 0
7205 3 4 1 0 0 0 0
7206 4 5 1 6 0 0 0
7207 5 6 1 0 0 0 0
7208 7 6 1 6 0 0 0
7209 7 8 1 0 0 0 0
7210 8 9 1 0 0 0 0
7211 9 10 1 6 0 0 0
7212 10 11 1 0 0 0 0
7213 11 12 2 0 0 0 0
7214 12 13 1 0 0 0 0
7215 13 14 1 0 0 0 0
7216 14 15 1 0 0 0 0
7217 15 16 2 0 0 0 0
7218 16 17 1 0 0 0 0
7219 16 18 1 0 0 0 0
7220 18 19 2 0 0 0 0
7221 19 20 1 0 0 0 0
7222 19 21 1 0 0 0 0
7223 14 21 2 0 0 0 0
7224 21 22 1 0 0 0 0
7225 11 22 1 0 0 0 0
7226 22 23 2 0 0 0 0
7227 12 24 1 0 0 0 0
7228 24 25 1 0 0 0 0
7229 25 26 2 0 0 0 0
7230 26 27 1 0 0 0 0
7231 27 28 1 0 0 0 0
7232 27 29 2 0 0 0 0
7233 29 30 1 0 0 0 0
7234 29 31 1 0 0 0 0
7235 24 31 2 0 0 0 0
7236 9 32 1 0 0 0 0
7237 32 33 1 1 0 0 0
7238 32 34 1 0 0 0 0
7239 34 35 1 6 0 0 0
7240 34 36 1 0 0 0 0
7241 7 36 1 0 0 0 0
7242 36 37 1 1 0 0 0
7243 4 38 1 0 0 0 0
7244 38 39 1 1 0 0 0
7245 38 40 1 0 0 0 0
7246 40 41 1 1 0 0 0
7247 40 42 1 0 0 0 0
7248 2 42 1 0 0 0 0
7249 42 43 1 6 0 0 0
7250 M END
7251 > <Name>
7252 Rutin
7253
7254 > <MolecularFormula>
7255 C27H30O16
7256
7257 > <MolecularWeight>
7258 610.52
7259
7260 > <ExactMass>
7261 610.1534
7262
7263 > <HeavyAtoms>
7264 43
7265
7266 > <Rings>
7267 5
7268
7269 > <AromaticRings>
7270 3
7271
7272 > <MolecularVolume>
7273 500.68
7274
7275 > <RotatableBonds>
7276 6
7277
7278 > <HydrogenBondDonors>
7279 10
7280
7281 > <HydrogenBondAcceptors>
7282 16
7283
7284 > <SLogP>
7285 2.36
7286
7287 > <SMR>
7288 145.91
7289
7290 > <TPSA>
7291 273.57
7292
7293 > <Fsp3Carbons>
7294 0.44
7295
7296 > <Sp3Carbons>
7297 12
7298
7299 > <MolecularComplexity>
7300 47
7301
7302 $$$$
7303 Temocapril
7304 NPC 12051113412D
7305
7306 32 34 0 0 1 0 999 V2000
7307 -2.0133 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7308 -2.0133 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7309 -1.2988 -2.6094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7310 -1.2988 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7311 -2.0133 -3.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7312 -0.5844 -3.8469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7313 0.1301 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7314 0.1301 -2.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7315 0.8446 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7316 0.8446 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7317 1.5590 -0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7318 2.2735 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7319 2.2735 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7320 1.5590 -2.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7321 -0.5844 -4.6719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7322 0.1301 -5.0844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7323 0.8117 -4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7324 1.6001 -4.8628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7325 1.9015 -5.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7326 1.4890 -6.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7327 0.6732 -6.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7328 0.4300 -7.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7329 0.9912 -7.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7330 0.7480 -8.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7331 1.7955 -7.6777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7332 0.0684 -5.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7333 -0.6995 -6.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7334 2.7242 -5.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7335 3.2576 -5.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7336 4.0210 -5.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7337 3.9594 -6.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7338 3.1579 -6.3942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7339 1 2 1 0 0 0 0
7340 2 3 1 0 0 0 0
7341 3 4 1 0 0 0 0
7342 4 5 2 0 0 0 0
7343 4 6 1 0 0 0 0
7344 6 7 1 0 0 0 0
7345 7 8 1 0 0 0 0
7346 8 9 1 0 0 0 0
7347 9 10 2 0 0 0 0
7348 10 11 1 0 0 0 0
7349 11 12 2 0 0 0 0
7350 12 13 1 0 0 0 0
7351 13 14 2 0 0 0 0
7352 9 14 1 0 0 0 0
7353 6 15 1 6 0 0 0
7354 16 15 1 1 0 0 0
7355 16 17 1 0 0 0 0
7356 17 18 1 0 0 0 0
7357 18 19 1 0 0 0 0
7358 19 20 1 0 0 0 0
7359 20 21 1 0 0 0 0
7360 21 22 1 0 0 0 0
7361 22 23 1 0 0 0 0
7362 23 24 1 0 0 0 0
7363 23 25 2 0 0 0 0
7364 21 26 1 0 0 0 0
7365 16 26 1 0 0 0 0
7366 26 27 2 0 0 0 0
7367 19 28 1 6 0 0 0
7368 28 29 2 0 0 0 0
7369 29 30 1 0 0 0 0
7370 30 31 2 0 0 0 0
7371 31 32 1 0 0 0 0
7372 28 32 1 0 0 0 0
7373 M END
7374 > <Name>
7375 Temocapril
7376
7377 > <MolecularFormula>
7378 C23H28N2O5S2
7379
7380 > <MolecularWeight>
7381 476.61
7382
7383 > <ExactMass>
7384 476.1440
7385
7386 > <HeavyAtoms>
7387 32
7388
7389 > <Rings>
7390 3
7391
7392 > <AromaticRings>
7393 2
7394
7395 > <MolecularVolume>
7396 429.43
7397
7398 > <RotatableBonds>
7399 11
7400
7401 > <HydrogenBondDonors>
7402 2
7403
7404 > <HydrogenBondAcceptors>
7405 7
7406
7407 > <SLogP>
7408 4.68
7409
7410 > <SMR>
7411 128.83
7412
7413 > <TPSA>
7414 95.94
7415
7416 > <Fsp3Carbons>
7417 0.43
7418
7419 > <Sp3Carbons>
7420 10
7421
7422 > <MolecularComplexity>
7423 68
7424
7425 $$$$
7426 Sulpiride
7427 NPC 12051113412D
7428
7429 23 24 0 0 0 0 999 V2000
7430 0.3896 -3.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7431 0.2181 -3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7432 0.8312 -2.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7433 1.6382 -2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7434 2.0507 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7435 1.4986 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7436 0.7450 -1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7437 0.0305 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7438 0.0305 -0.5584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7439 -0.6840 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7440 -1.3985 -0.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7441 -0.6840 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7442 0.0305 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7443 0.0305 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7444 -0.6840 2.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7445 -1.3985 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7446 -1.3985 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7447 -2.1129 0.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7448 -2.8274 1.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7449 0.7450 2.3291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7450 0.3325 3.0436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7451 1.1575 1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7452 1.4594 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7453 1 2 1 0 0 0 0
7454 2 3 1 0 0 0 0
7455 3 4 1 0 0 0 0
7456 4 5 1 0 0 0 0
7457 5 6 1 0 0 0 0
7458 6 7 1 0 0 0 0
7459 3 7 1 0 0 0 0
7460 7 8 1 0 0 0 0
7461 8 9 1 0 0 0 0
7462 9 10 1 0 0 0 0
7463 10 11 2 0 0 0 0
7464 10 12 1 0 0 0 0
7465 12 13 1 0 0 0 0
7466 13 14 2 0 0 0 0
7467 14 15 1 0 0 0 0
7468 15 16 2 0 0 0 0
7469 16 17 1 0 0 0 0
7470 12 17 2 0 0 0 0
7471 17 18 1 0 0 0 0
7472 18 19 1 0 0 0 0
7473 14 20 1 0 0 0 0
7474 20 21 1 0 0 0 0
7475 20 22 2 0 0 0 0
7476 20 23 2 0 0 0 0
7477 M END
7478 > <Name>
7479 Sulpiride
7480
7481 > <MolecularFormula>
7482 C15H23N3O4S
7483
7484 > <MolecularWeight>
7485 341.43
7486
7487 > <ExactMass>
7488 341.1409
7489
7490 > <HeavyAtoms>
7491 23
7492
7493 > <Rings>
7494 2
7495
7496 > <AromaticRings>
7497 1
7498
7499 > <MolecularVolume>
7500 308.55
7501
7502 > <RotatableBonds>
7503 6
7504
7505 > <HydrogenBondDonors>
7506 2
7507
7508 > <HydrogenBondAcceptors>
7509 7
7510
7511 > <SLogP>
7512 2.78
7513
7514 > <SMR>
7515 89.00
7516
7517 > <TPSA>
7518 101.73
7519
7520 > <Fsp3Carbons>
7521 0.53
7522
7523 > <Sp3Carbons>
7524 8
7525
7526 > <MolecularComplexity>
7527 82
7528
7529 $$$$
7530 Desoximetasone
7531 NPC 12051113412D
7532
7533 29 32 0 0 0 0 999 V2000
7534 2.4876 1.8848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7535 1.7877 2.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7536 3.2158 2.2726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7537 2.4594 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7538 1.0595 1.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7539 1.8159 3.1460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7540 1.7814 1.5195 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7541 3.2440 3.0971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7542 3.9912 1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7543 1.7312 0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7544 1.0313 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7545 0.3596 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7546 0.9776 2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7547 2.5441 3.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7548 1.1160 3.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7549 4.0369 3.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7550 3.2922 3.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7551 4.4987 2.6414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7552 0.3031 0.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7553 -0.3686 1.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7554 4.3185 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7555 5.3232 2.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7556 -0.3968 1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7557 3.7878 4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7558 5.1309 4.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7559 -1.1250 0.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7560 4.0694 5.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7561 2.5184 2.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7562 3.3041 1.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7563 1 2 1 0 0 0 0
7564 1 3 1 0 0 0 0
7565 1 4 1 0 0 0 0
7566 2 5 1 0 0 0 0
7567 2 6 1 0 0 0 0
7568 2 7 1 6 0 0 0
7569 3 8 1 0 0 0 0
7570 3 9 1 0 0 0 0
7571 4 10 1 0 0 0 0
7572 5 11 1 0 0 0 0
7573 5 12 1 0 0 0 0
7574 5 13 1 1 0 0 0
7575 6 14 1 0 0 0 0
7576 6 15 1 1 0 0 0
7577 8 16 1 0 0 0 0
7578 8 17 1 1 0 0 0
7579 9 18 1 0 0 0 0
7580 11 19 2 0 0 0 0
7581 12 20 2 0 0 0 0
7582 16 21 1 1 0 0 0
7583 18 22 1 6 0 0 0
7584 19 23 1 0 0 0 0
7585 21 24 1 0 0 0 0
7586 21 25 2 0 0 0 0
7587 23 26 2 0 0 0 0
7588 24 27 1 0 0 0 0
7589 8 14 1 0 0 0 0
7590 10 11 1 0 0 0 0
7591 16 18 1 0 0 0 0
7592 20 23 1 0 0 0 0
7593 1 28 1 1 0 0 0
7594 3 29 1 6 0 0 0
7595 M END
7596 > <Name>
7597 Desoximetasone
7598
7599 > <MolecularFormula>
7600 C22H29FO4
7601
7602 > <MolecularWeight>
7603 376.46
7604
7605 > <ExactMass>
7606 376.2050
7607
7608 > <HeavyAtoms>
7609 27
7610
7611 > <Rings>
7612 4
7613
7614 > <AromaticRings>
7615 0
7616
7617 > <MolecularVolume>
7618 370.39
7619
7620 > <RotatableBonds>
7621 2
7622
7623 > <HydrogenBondDonors>
7624 2
7625
7626 > <HydrogenBondAcceptors>
7627 4
7628
7629 > <SLogP>
7630 3.64
7631
7632 > <SMR>
7633 100.00
7634
7635 > <TPSA>
7636 74.60
7637
7638 > <Fsp3Carbons>
7639 0.73
7640
7641 > <Sp3Carbons>
7642 16
7643
7644 > <MolecularComplexity>
7645 49
7646
7647 $$$$
7648 Omeprazole
7649 NPC 12051113412D
7650
7651 24 26 0 0 0 0 999 V2000
7652 4.7550 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7653 4.0405 -0.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7654 3.3260 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7655 3.3260 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7656 2.6115 1.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7657 1.8971 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7658 1.1125 1.1953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7659 0.6275 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7660 1.1125 -0.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7661 1.8971 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7662 2.6115 -0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7663 -0.1975 0.5279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7664 -0.6100 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7665 -0.6100 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7666 -1.4350 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7667 -1.8475 0.5279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7668 -2.6725 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7669 -3.0850 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7670 -3.9100 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7671 -2.6725 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7672 -3.0850 -1.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7673 -3.9100 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7674 -1.8475 -0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7675 -1.4350 -1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7676 1 2 1 0 0 0 0
7677 2 3 1 0 0 0 0
7678 3 4 1 0 0 0 0
7679 4 5 2 0 0 0 0
7680 5 6 1 0 0 0 0
7681 6 7 1 0 0 0 0
7682 7 8 1 0 0 0 0
7683 8 9 2 0 0 0 0
7684 9 10 1 0 0 0 0
7685 6 10 2 0 0 0 0
7686 10 11 1 0 0 0 0
7687 3 11 2 0 0 0 0
7688 8 12 1 0 0 0 0
7689 12 13 2 0 0 0 0
7690 12 14 1 0 0 0 0
7691 14 15 1 0 0 0 0
7692 15 16 1 0 0 0 0
7693 16 17 2 0 0 0 0
7694 17 18 1 0 0 0 0
7695 18 19 1 0 0 0 0
7696 18 20 2 0 0 0 0
7697 20 21 1 0 0 0 0
7698 21 22 1 0 0 0 0
7699 20 23 1 0 0 0 0
7700 15 23 2 0 0 0 0
7701 23 24 1 0 0 0 0
7702 M END
7703 > <Name>
7704 Omeprazole
7705
7706 > <MolecularFormula>
7707 C17H19N3O3S
7708
7709 > <MolecularWeight>
7710 345.42
7711
7712 > <ExactMass>
7713 345.1147
7714
7715 > <HeavyAtoms>
7716 24
7717
7718 > <Rings>
7719 3
7720
7721 > <AromaticRings>
7722 3
7723
7724 > <MolecularVolume>
7725 292.28
7726
7727 > <RotatableBonds>
7728 5
7729
7730 > <HydrogenBondDonors>
7731 1
7732
7733 > <HydrogenBondAcceptors>
7734 6
7735
7736 > <SLogP>
7737 3.61
7738
7739 > <SMR>
7740 93.09
7741
7742 > <TPSA>
7743 77.10
7744
7745 > <Fsp3Carbons>
7746 0.29
7747
7748 > <Sp3Carbons>
7749 5
7750
7751 > <MolecularComplexity>
7752 75
7753
7754 $$$$
7755 Flumetasone
7756 NPC 12051113412D
7757
7758 31 34 0 0 1 0 999 V2000
7759 3.0429 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7760 2.2179 0.1639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7761 1.7329 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7762 0.9483 -0.2486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7763 0.2339 -0.6611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7764 0.2339 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7765 -0.4806 -1.8986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7766 -0.4806 -2.7236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7767 -1.1951 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7768 -1.9096 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7769 -2.6240 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7770 -3.3385 -1.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7771 -2.6240 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7772 -1.9096 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7773 -1.1951 -0.6611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7774 -1.1981 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7775 -0.4806 -0.2486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7776 -0.4226 -1.0715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7777 -0.4806 0.5764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7778 -1.1951 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7779 0.2339 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7780 0.9483 0.5764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7781 0.8896 1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7782 1.7329 0.8314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7783 2.4625 1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7784 1.7446 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7785 2.4649 2.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7786 1.0361 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7787 1.0477 2.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7788 0.9483 -1.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7789 0.2339 0.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7790 2 1 1 6 0 0 0
7791 2 3 1 0 0 0 0
7792 3 4 1 0 0 0 0
7793 4 5 1 0 0 0 0
7794 5 6 1 0 0 0 0
7795 6 7 1 0 0 0 0
7796 7 8 1 6 0 0 0
7797 7 9 1 0 0 0 0
7798 9 10 2 0 0 0 0
7799 10 11 1 0 0 0 0
7800 11 12 2 0 0 0 0
7801 11 13 1 0 0 0 0
7802 13 14 2 0 0 0 0
7803 14 15 1 0 0 0 0
7804 9 15 1 0 0 0 0
7805 15 16 1 1 0 0 0
7806 15 17 1 0 0 0 0
7807 5 17 1 0 0 0 0
7808 17 18 1 6 0 0 0
7809 17 19 1 0 0 0 0
7810 19 20 1 1 0 0 0
7811 19 21 1 0 0 0 0
7812 21 22 1 0 0 0 0
7813 4 22 1 0 0 0 0
7814 22 23 1 1 0 0 0
7815 22 24 1 0 0 0 0
7816 2 24 1 0 0 0 0
7817 24 25 1 6 0 0 0
7818 24 26 1 1 0 0 0
7819 26 27 2 0 0 0 0
7820 26 28 1 0 0 0 0
7821 28 29 1 0 0 0 0
7822 4 30 1 6 0 0 0
7823 5 31 1 1 0 0 0
7824 M END
7825 > <Name>
7826 Flumetasone
7827
7828 > <MolecularFormula>
7829 C22H28F2O5
7830
7831 > <MolecularWeight>
7832 410.45
7833
7834 > <ExactMass>
7835 410.1905
7836
7837 > <HeavyAtoms>
7838 29
7839
7840 > <Rings>
7841 4
7842
7843 > <AromaticRings>
7844 0
7845
7846 > <MolecularVolume>
7847 385.25
7848
7849 > <RotatableBonds>
7850 2
7851
7852 > <HydrogenBondDonors>
7853 3
7854
7855 > <HydrogenBondAcceptors>
7856 5
7857
7858 > <SLogP>
7859 3.27
7860
7861 > <SMR>
7862 102.76
7863
7864 > <TPSA>
7865 94.83
7866
7867 > <Fsp3Carbons>
7868 0.73
7869
7870 > <Sp3Carbons>
7871 16
7872
7873 > <MolecularComplexity>
7874 50
7875
7876 $$$$
7877 Framycetin
7878 NPC 12051113412D
7879
7880 42 45 0 0 1 0 999 V2000
7881 -3.1472 -1.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7882 -3.8617 -1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7883 -3.8617 -0.6536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7884 -3.1472 -0.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7885 -3.1472 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7886 -2.4328 0.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7887 -1.7183 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7888 -1.6321 -0.2366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7889 -2.2452 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7890 -2.0736 -1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7891 -0.8251 -0.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7892 -0.4126 0.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7893 0.4079 0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7894 0.8928 -0.2749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7895 0.5573 -1.0285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7896 -0.2632 -1.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7897 1.0422 -1.6960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7898 0.7066 -2.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7899 1.8627 -1.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7900 2.1982 -0.8561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7901 3.0187 -0.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7902 1.7133 -0.1886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7903 2.0489 0.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7904 2.8693 0.6513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7905 3.3543 -0.0161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7906 4.1747 0.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7907 4.6597 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7908 4.3241 -1.3510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7909 4.5103 0.8238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7910 5.3308 0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7911 4.0254 1.4912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7912 4.3609 2.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7913 3.2049 1.4050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7914 2.7200 2.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7915 -0.9646 0.9194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7916 -0.7931 1.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7917 -3.8617 0.9964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7918 -3.8617 1.8214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7919 -4.5762 0.5839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7920 -5.2907 0.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7921 -4.5762 -0.2411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7922 -5.2907 -0.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7923 1 2 1 0 0 0 0
7924 3 2 1 1 0 0 0
7925 3 4 1 0 0 0 0
7926 4 5 1 0 0 0 0
7927 5 6 1 1 0 0 0
7928 7 6 1 1 0 0 0
7929 7 8 1 0 0 0 0
7930 8 9 1 6 0 0 0
7931 9 10 1 0 0 0 0
7932 8 11 1 0 0 0 0
7933 11 12 1 0 0 0 0
7934 12 13 1 6 0 0 0
7935 14 13 1 1 0 0 0
7936 14 15 1 0 0 0 0
7937 15 16 1 6 0 0 0
7938 15 17 1 0 0 0 0
7939 17 18 1 1 0 0 0
7940 17 19 1 0 0 0 0
7941 19 20 1 0 0 0 0
7942 20 21 1 1 0 0 0
7943 20 22 1 0 0 0 0
7944 14 22 1 0 0 0 0
7945 22 23 1 6 0 0 0
7946 24 23 1 6 0 0 0
7947 24 25 1 0 0 0 0
7948 25 26 1 0 0 0 0
7949 26 27 1 1 0 0 0
7950 27 28 1 0 0 0 0
7951 26 29 1 0 0 0 0
7952 29 30 1 6 0 0 0
7953 29 31 1 0 0 0 0
7954 31 32 1 1 0 0 0
7955 31 33 1 0 0 0 0
7956 24 33 1 0 0 0 0
7957 33 34 1 6 0 0 0
7958 12 35 1 0 0 0 0
7959 7 35 1 0 0 0 0
7960 35 36 1 1 0 0 0
7961 5 37 1 0 0 0 0
7962 37 38 1 1 0 0 0
7963 37 39 1 0 0 0 0
7964 39 40 1 6 0 0 0
7965 39 41 1 0 0 0 0
7966 3 41 1 0 0 0 0
7967 41 42 1 1 0 0 0
7968 M END
7969 > <Name>
7970 Framycetin
7971
7972 > <MolecularFormula>
7973 C23H46N6O13
7974
7975 > <MolecularWeight>
7976 614.64
7977
7978 > <ExactMass>
7979 614.3123
7980
7981 > <HeavyAtoms>
7982 42
7983
7984 > <Rings>
7985 4
7986
7987 > <AromaticRings>
7988 0
7989
7990 > <MolecularVolume>
7991 537.29
7992
7993 > <RotatableBonds>
7994 9
7995
7996 > <HydrogenBondDonors>
7997 13
7998
7999 > <HydrogenBondAcceptors>
8000 19
8001
8002 > <SLogP>
8003 -2.60
8004
8005 > <SMR>
8006 149.55
8007
8008 > <TPSA>
8009 359.32
8010
8011 > <Fsp3Carbons>
8012 1.00
8013
8014 > <Sp3Carbons>
8015 23
8016
8017 > <MolecularComplexity>
8018 51
8019
8020 $$$$
8021 Diflorasone
8022 NPC 12051113412D
8023
8024 31 34 0 0 0 0 999 V2000
8025 3.2036 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8026 3.2036 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8027 3.9165 -5.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8028 3.9165 -3.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8029 4.6293 -3.9462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8030 4.6303 -4.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8031 5.3422 -5.1819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8032 6.0575 -4.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8033 5.3401 -3.5300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8034 6.0522 -3.9466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8035 6.0601 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8036 5.3409 -2.7073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8037 6.7722 -2.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8038 6.7615 -3.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8039 8.1788 -3.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8040 8.1895 -2.7343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8041 7.4839 -2.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8042 2.4862 -5.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8043 7.4794 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8044 8.1927 -1.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8045 6.7618 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8046 6.0443 -1.4767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8047 5.3352 -4.3549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8048 6.7535 -4.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8049 5.3352 -6.0068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8050 9.0227 -2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8051 6.7660 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8052 6.0443 -3.1202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8053 4.6219 -2.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8054 4.6219 -3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8055 8.5514 -1.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8056 14 15 1 0 0 0 0
8057 7 8 1 0 0 0 0
8058 2 18 2 0 0 0 0
8059 8 10 1 0 0 0 0
8060 17 19 1 1 0 0 0
8061 9 10 1 0 0 0 0
8062 19 20 2 0 0 0 0
8063 3 6 2 0 0 0 0
8064 19 21 1 0 0 0 0
8065 5 4 1 0 0 0 0
8066 21 22 1 0 0 0 0
8067 5 6 1 0 0 0 0
8068 9 12 1 0 0 0 0
8069 10 14 1 0 0 0 0
8070 9 23 1 6 0 0 0
8071 13 11 1 0 0 0 0
8072 14 24 1 6 0 0 0
8073 11 12 1 0 0 0 0
8074 7 25 1 6 0 0 0
8075 13 14 1 0 0 0 0
8076 16 26 1 1 0 0 0
8077 1 2 1 0 0 0 0
8078 13 27 1 1 0 0 0
8079 1 4 2 0 0 0 0
8080 10 28 1 1 0 0 0
8081 2 3 1 0 0 0 0
8082 12 29 1 1 0 0 0
8083 5 9 1 0 0 0 0
8084 5 30 1 1 0 0 0
8085 6 7 1 0 0 0 0
8086 15 16 1 0 0 0 0
8087 16 17 1 0 0 0 0
8088 17 13 1 0 0 0 0
8089 17 31 1 6 0 0 0
8090 M END
8091 > <Name>
8092 Diflorasone
8093
8094 > <MolecularFormula>
8095 C22H28F2O5
8096
8097 > <MolecularWeight>
8098 410.45
8099
8100 > <ExactMass>
8101 410.1905
8102
8103 > <HeavyAtoms>
8104 29
8105
8106 > <Rings>
8107 4
8108
8109 > <AromaticRings>
8110 0
8111
8112 > <MolecularVolume>
8113 385.25
8114
8115 > <RotatableBonds>
8116 2
8117
8118 > <HydrogenBondDonors>
8119 3
8120
8121 > <HydrogenBondAcceptors>
8122 5
8123
8124 > <SLogP>
8125 3.27
8126
8127 > <SMR>
8128 102.76
8129
8130 > <TPSA>
8131 94.83
8132
8133 > <Fsp3Carbons>
8134 0.73
8135
8136 > <Sp3Carbons>
8137 16
8138
8139 > <MolecularComplexity>
8140 50
8141
8142 $$$$
8143 Glybuthiazol
8144 NPC 12051113412D
8145
8146 20 21 0 0 0 0 999 V2000
8147 -0.0382 -2.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8148 -0.8228 -2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8149 -1.6075 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8150 -1.0778 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8151 -0.5679 -1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8152 0.2167 -1.6785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8153 0.2167 -0.8535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8154 -0.5679 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8155 -0.8228 0.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8156 -0.2708 0.7991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8157 -0.8839 1.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8158 0.3423 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8159 0.2812 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8160 1.0882 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8161 1.6402 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8162 1.3853 2.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8163 1.9373 3.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8164 0.5783 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8165 0.0263 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8166 -1.0528 -1.2660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8167 1 2 1 0 0 0 0
8168 2 3 1 0 0 0 0
8169 2 4 1 0 0 0 0
8170 2 5 1 0 0 0 0
8171 5 6 2 0 0 0 0
8172 6 7 1 0 0 0 0
8173 7 8 2 0 0 0 0
8174 8 9 1 0 0 0 0
8175 9 10 1 0 0 0 0
8176 10 11 2 0 0 0 0
8177 10 12 2 0 0 0 0
8178 10 13 1 0 0 0 0
8179 13 14 1 0 0 0 0
8180 14 15 2 0 0 0 0
8181 15 16 1 0 0 0 0
8182 16 17 1 0 0 0 0
8183 16 18 2 0 0 0 0
8184 18 19 1 0 0 0 0
8185 13 19 2 0 0 0 0
8186 8 20 1 0 0 0 0
8187 5 20 1 0 0 0 0
8188 M END
8189 > <Name>
8190 Glybuthiazol
8191
8192 > <MolecularFormula>
8193 C12H16N4O2S2
8194
8195 > <MolecularWeight>
8196 312.41
8197
8198 > <ExactMass>
8199 312.0715
8200
8201 > <HeavyAtoms>
8202 20
8203
8204 > <Rings>
8205 2
8206
8207 > <AromaticRings>
8208 2
8209
8210 > <MolecularVolume>
8211 255.04
8212
8213 > <RotatableBonds>
8214 3
8215
8216 > <HydrogenBondDonors>
8217 2
8218
8219 > <HydrogenBondAcceptors>
8220 6
8221
8222 > <SLogP>
8223 3.30
8224
8225 > <SMR>
8226 80.32
8227
8228 > <TPSA>
8229 97.97
8230
8231 > <Fsp3Carbons>
8232 0.33
8233
8234 > <Sp3Carbons>
8235 4
8236
8237 > <MolecularComplexity>
8238 67
8239
8240 $$$$
8241 Tipranavir
8242 NPC 12051113412D
8243
8244 42 45 0 0 0 0 999 V2000
8245 1.0188 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8246 1.0188 -4.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8247 1.7323 -4.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8248 2.4458 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8249 2.4458 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8250 1.7323 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8251 0.3048 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8252 -0.4091 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8253 -1.1231 -4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8254 1.0188 -5.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8255 0.3048 -5.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8256 0.3048 -6.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8257 -1.8377 -4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8258 -2.5512 -4.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8259 -2.5506 -5.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8260 -1.8306 -5.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8261 -1.1201 -5.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8262 1.7323 -2.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8263 3.1611 -4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8264 3.1565 -3.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8265 3.8705 -3.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8266 3.1565 -2.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8267 3.8705 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8268 3.8667 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8269 4.5799 -4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8270 5.2959 -4.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8271 5.2941 -3.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8272 4.5805 -3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8273 6.0041 -3.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8274 6.7181 -3.4238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8275 7.4321 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8276 8.1465 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8277 8.8600 -3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8278 8.8595 -2.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8279 8.1395 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8280 7.4290 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8281 9.5698 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8282 10.2901 -2.1718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8283 9.5610 -0.9394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8284 9.7827 -2.5636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8285 6.1294 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8286 7.3026 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8287 2 10 1 0 0 0 0
8288 20 21 1 0 0 0 0
8289 3 4 1 0 0 0 0
8290 20 22 1 6 0 0 0
8291 10 11 1 0 0 0 0
8292 22 23 1 0 0 0 0
8293 4 5 2 0 0 0 0
8294 21 24 2 0 0 0 0
8295 11 12 1 0 0 0 0
8296 24 25 1 0 0 0 0
8297 5 6 1 0 0 0 0
8298 25 26 2 0 0 0 0
8299 9 13 2 0 0 0 0
8300 26 27 1 0 0 0 0
8301 27 28 2 0 0 0 0
8302 28 21 1 0 0 0 0
8303 13 14 1 0 0 0 0
8304 27 29 1 0 0 0 0
8305 2 7 1 1 0 0 0
8306 29 30 1 0 0 0 0
8307 14 15 2 0 0 0 0
8308 30 31 1 0 0 0 0
8309 1 2 1 0 0 0 0
8310 31 32 2 0 0 0 0
8311 15 16 1 0 0 0 0
8312 32 33 1 0 0 0 0
8313 7 8 1 0 0 0 0
8314 33 34 2 0 0 0 0
8315 16 17 2 0 0 0 0
8316 34 35 1 0 0 0 0
8317 17 9 1 0 0 0 0
8318 35 36 2 0 0 0 0
8319 36 31 1 0 0 0 0
8320 1 6 1 0 0 0 0
8321 34 37 1 0 0 0 0
8322 6 18 2 0 0 0 0
8323 37 38 1 0 0 0 0
8324 8 9 1 0 0 0 0
8325 37 39 1 0 0 0 0
8326 4 19 1 0 0 0 0
8327 37 40 1 0 0 0 0
8328 2 3 1 0 0 0 0
8329 30 41 2 0 0 0 0
8330 5 20 1 0 0 0 0
8331 30 42 2 0 0 0 0
8332 M END
8333 > <Name>
8334 Tipranavir
8335
8336 > <MolecularFormula>
8337 C31H33F3N2O5S
8338
8339 > <MolecularWeight>
8340 602.66
8341
8342 > <ExactMass>
8343 602.2062
8344
8345 > <HeavyAtoms>
8346 42
8347
8348 > <Rings>
8349 4
8350
8351 > <AromaticRings>
8352 3
8353
8354 > <MolecularVolume>
8355 536.35
8356
8357 > <RotatableBonds>
8358 11
8359
8360 > <HydrogenBondDonors>
8361 2
8362
8363 > <HydrogenBondAcceptors>
8364 7
8365
8366 > <SLogP>
8367 8.69
8368
8369 > <SMR>
8370 152.84
8371
8372 > <TPSA>
8373 107.66
8374
8375 > <Fsp3Carbons>
8376 0.35
8377
8378 > <Sp3Carbons>
8379 11
8380
8381 > <MolecularComplexity>
8382 85
8383
8384 $$$$
8385 Ertapenem
8386 NPC 12051113412D
8387
8388 33 36 0 0 1 0 999 V2000
8389 4.8286 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8390 4.0317 -0.1915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8391 3.8182 0.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8392 3.4483 -0.7748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8393 2.6233 -0.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8394 1.8387 -0.5199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8395 1.5838 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8396 1.3538 -1.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8397 0.5288 -1.1873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8398 0.1163 -0.4729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8399 0.4519 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8400 -0.1612 0.8329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8401 -0.8757 0.4204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8402 -0.7042 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8403 -1.6294 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8404 -2.2968 0.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8405 -1.7156 1.5764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8406 -2.4693 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8407 -2.5555 2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8408 -3.3092 3.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8409 -3.9767 2.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8410 -3.8904 1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8411 -3.1367 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8412 -4.5579 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8413 -4.4716 0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8414 -5.3115 1.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8415 1.8387 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8416 2.6233 -1.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8417 3.4483 -1.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8418 4.0317 -2.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8419 1.5838 -2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8420 2.1358 -3.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8421 0.7768 -2.8109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8422 2 1 1 0 0 0 0
8423 2 3 1 6 0 0 0
8424 4 2 1 0 0 0 0
8425 4 5 1 0 0 0 0
8426 5 6 1 6 0 0 0
8427 6 7 1 6 0 0 0
8428 6 8 1 0 0 0 0
8429 8 9 1 0 0 0 0
8430 10 9 1 1 0 0 0
8431 10 11 1 0 0 0 0
8432 11 12 1 0 0 0 0
8433 13 12 1 0 0 0 0
8434 13 14 1 0 0 0 0
8435 10 14 1 0 0 0 0
8436 13 15 1 1 0 0 0
8437 15 16 2 0 0 0 0
8438 15 17 1 0 0 0 0
8439 17 18 1 0 0 0 0
8440 18 19 1 0 0 0 0
8441 19 20 2 0 0 0 0
8442 20 21 1 0 0 0 0
8443 21 22 2 0 0 0 0
8444 22 23 1 0 0 0 0
8445 18 23 2 0 0 0 0
8446 22 24 1 0 0 0 0
8447 24 25 1 0 0 0 0
8448 24 26 2 0 0 0 0
8449 8 27 2 0 0 0 0
8450 27 28 1 0 0 0 0
8451 5 28 1 0 0 0 0
8452 28 29 1 0 0 0 0
8453 4 29 1 1 0 0 0
8454 29 30 2 0 0 0 0
8455 27 31 1 0 0 0 0
8456 31 32 1 0 0 0 0
8457 31 33 2 0 0 0 0
8458 M END
8459 > <Name>
8460 Ertapenem
8461
8462 > <MolecularFormula>
8463 C22H25N3O7S
8464
8465 > <MolecularWeight>
8466 475.51
8467
8468 > <ExactMass>
8469 475.1413
8470
8471 > <HeavyAtoms>
8472 33
8473
8474 > <Rings>
8475 4
8476
8477 > <AromaticRings>
8478 1
8479
8480 > <MolecularVolume>
8481 420.74
8482
8483 > <RotatableBonds>
8484 7
8485
8486 > <HydrogenBondDonors>
8487 5
8488
8489 > <HydrogenBondAcceptors>
8490 10
8491
8492 > <SLogP>
8493 2.37
8494
8495 > <SMR>
8496 121.99
8497
8498 > <TPSA>
8499 156.27
8500
8501 > <Fsp3Carbons>
8502 0.45
8503
8504 > <Sp3Carbons>
8505 10
8506
8507 > <MolecularComplexity>
8508 70
8509
8510 $$$$
8511 Clinolamide
8512 NPC 12051113412D
8513
8514 26 26 0 0 0 0 999 V2000
8515 -2.5042 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8516 -2.5042 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8517 -1.7921 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8518 -1.0801 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8519 -1.0801 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8520 -1.7921 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8521 -0.3708 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8522 0.3417 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8523 0.3375 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8524 1.0542 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8525 1.7667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8526 2.4792 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8527 3.1917 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8528 3.9042 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8529 4.6167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8530 5.3292 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8531 6.0417 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8532 6.8667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8533 7.5792 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8534 8.2917 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8535 9.1167 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8536 9.8292 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8537 10.5417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8538 11.2542 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8539 11.9667 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8540 12.6792 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8541 12 13 1 0 0 0 0
8542 13 14 1 0 0 0 0
8543 5 7 1 0 0 0 0
8544 14 15 1 0 0 0 0
8545 1 2 1 0 0 0 0
8546 15 16 1 0 0 0 0
8547 7 8 1 0 0 0 0
8548 16 17 1 0 0 0 0
8549 1 6 1 0 0 0 0
8550 17 18 2 0 0 0 0
8551 8 9 2 0 0 0 0
8552 18 19 1 0 0 0 0
8553 2 3 1 0 0 0 0
8554 19 20 1 0 0 0 0
8555 8 10 1 0 0 0 0
8556 20 21 2 0 0 0 0
8557 3 4 1 0 0 0 0
8558 21 22 1 0 0 0 0
8559 10 11 1 0 0 0 0
8560 22 23 1 0 0 0 0
8561 4 5 1 0 0 0 0
8562 23 24 1 0 0 0 0
8563 11 12 1 0 0 0 0
8564 24 25 1 0 0 0 0
8565 5 6 1 0 0 0 0
8566 25 26 1 0 0 0 0
8567 M END
8568 > <Name>
8569 Clinolamide
8570
8571 > <MolecularFormula>
8572 C24H43NO
8573
8574 > <MolecularWeight>
8575 361.60
8576
8577 > <ExactMass>
8578 361.3345
8579
8580 > <HeavyAtoms>
8581 26
8582
8583 > <Rings>
8584 1
8585
8586 > <AromaticRings>
8587 0
8588
8589 > <MolecularVolume>
8590 423.27
8591
8592 > <RotatableBonds>
8593 15
8594
8595 > <HydrogenBondDonors>
8596 1
8597
8598 > <HydrogenBondAcceptors>
8599 2
8600
8601 > <SLogP>
8602 7.54
8603
8604 > <SMR>
8605 114.89
8606
8607 > <TPSA>
8608 29.10
8609
8610 > <Fsp3Carbons>
8611 0.79
8612
8613 > <Sp3Carbons>
8614 19
8615
8616 > <MolecularComplexity>
8617 42
8618
8619 $$$$
8620 Mazaticol
8621 NPC 12051113412D
8622
8623 27 30 0 0 1 0 999 V2000
8624 2.1468 0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8625 1.7132 -0.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8626 1.1634 -0.5574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8627 0.2444 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8628 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8629 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8630 0.1699 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8631 0.7445 -1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8632 1.5820 -0.9250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8633 1.6290 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8634 0.8127 -2.0914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8635 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8636 0.0040 -2.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8637 -0.1152 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8638 0.5355 -4.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8639 -0.8798 -3.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8640 -1.1897 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8641 -1.6443 -4.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8642 -1.8430 -4.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8643 -2.6659 -5.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8644 -2.9759 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8645 -2.3445 -3.7450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8646 -0.5698 -4.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8647 0.2309 -4.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8648 0.2894 -5.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8649 -0.4752 -5.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8650 -1.0062 -5.3362 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8651 1 2 1 0 0 0 0
8652 3 2 1 1 0 0 0
8653 3 4 1 0 0 0 0
8654 4 5 1 0 0 0 0
8655 5 6 1 0 0 0 0
8656 6 7 1 0 0 0 0
8657 6 8 1 0 0 0 0
8658 6 9 1 0 0 0 0
8659 9 2 1 6 0 0 0
8660 9 10 1 0 0 0 0
8661 10 11 1 0 0 0 0
8662 11 12 1 0 0 0 0
8663 3 12 1 0 0 0 0
8664 11 13 1 6 0 0 0
8665 13 14 1 0 0 0 0
8666 14 15 2 0 0 0 0
8667 14 16 1 0 0 0 0
8668 16 17 1 0 0 0 0
8669 16 18 1 0 0 0 0
8670 18 19 2 0 0 0 0
8671 19 20 1 0 0 0 0
8672 20 21 2 0 0 0 0
8673 21 22 1 0 0 0 0
8674 18 22 1 0 0 0 0
8675 16 23 1 0 0 0 0
8676 23 24 2 0 0 0 0
8677 24 25 1 0 0 0 0
8678 25 26 2 0 0 0 0
8679 26 27 1 0 0 0 0
8680 23 27 1 0 0 0 0
8681 M END
8682 > <Name>
8683 Mazaticol
8684
8685 > <MolecularFormula>
8686 C21H27NO3S2
8687
8688 > <MolecularWeight>
8689 405.57
8690
8691 > <ExactMass>
8692 405.1432
8693
8694 > <HeavyAtoms>
8695 27
8696
8697 > <Rings>
8698 4
8699
8700 > <AromaticRings>
8701 2
8702
8703 > <MolecularVolume>
8704 361.81
8705
8706 > <RotatableBonds>
8707 5
8708
8709 > <HydrogenBondDonors>
8710 1
8711
8712 > <HydrogenBondAcceptors>
8713 4
8714
8715 > <SLogP>
8716 5.10
8717
8718 > <SMR>
8719 110.64
8720
8721 > <TPSA>
8722 49.77
8723
8724 > <Fsp3Carbons>
8725 0.57
8726
8727 > <Sp3Carbons>
8728 12
8729
8730 > <MolecularComplexity>
8731 62
8732
8733 $$$$
8734 Loperamide
8735 NPC 12051113412D
8736
8737 35 38 0 0 1 0 999 V2000
8738 2.1037 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8739 1.8911 -1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8740 2.7045 -1.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8741 1.1679 -1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8742 1.4748 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8743 0.3926 -1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8744 0.3423 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8745 -0.3943 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8746 -0.8558 0.5283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8747 -1.4821 -0.0179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8748 -0.1294 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8749 -0.1063 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8750 -0.8054 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8751 -1.4033 2.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8752 -1.5338 1.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8753 -1.5593 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8754 -0.3145 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8755 0.5101 2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8756 0.9763 3.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8757 0.6215 4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8758 1.0810 4.9090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8759 -0.2023 4.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8760 -0.6680 3.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8761 -0.4390 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8762 -1.0448 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8763 -1.8377 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8764 -2.0233 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8765 -1.4243 -2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8766 -0.6362 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8767 0.3423 -2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8768 -0.2077 -2.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8769 0.0522 -3.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8770 0.8584 -3.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8771 1.4069 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8772 1.1419 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8773 1 2 1 0 0 0 0
8774 2 3 1 0 0 0 0
8775 2 4 1 0 0 0 0
8776 4 5 2 0 0 0 0
8777 4 6 1 0 0 0 0
8778 6 7 1 0 0 0 0
8779 7 8 1 0 0 0 0
8780 8 9 1 0 0 0 0
8781 9 10 1 0 0 0 0
8782 9 11 1 0 0 0 0
8783 11 12 1 0 0 0 0
8784 12 13 1 0 0 0 0
8785 13 14 1 1 0 0 0
8786 13 15 1 0 0 0 0
8787 15 16 1 0 0 0 0
8788 9 16 1 0 0 0 0
8789 13 17 1 0 0 0 0
8790 17 18 1 0 0 0 0
8791 18 19 2 0 0 0 0
8792 19 20 1 0 0 0 0
8793 20 21 1 0 0 0 0
8794 20 22 2 0 0 0 0
8795 22 23 1 0 0 0 0
8796 17 23 2 0 0 0 0
8797 6 24 1 0 0 0 0
8798 24 25 1 0 0 0 0
8799 25 26 2 0 0 0 0
8800 26 27 1 0 0 0 0
8801 27 28 2 0 0 0 0
8802 28 29 1 0 0 0 0
8803 24 29 2 0 0 0 0
8804 6 30 1 0 0 0 0
8805 30 31 1 0 0 0 0
8806 31 32 2 0 0 0 0
8807 32 33 1 0 0 0 0
8808 33 34 2 0 0 0 0
8809 34 35 1 0 0 0 0
8810 30 35 2 0 0 0 0
8811 M CHG 2 9 1 10 -1
8812 M END
8813 > <Name>
8814 Loperamide
8815
8816 > <MolecularFormula>
8817 C29H33ClN2O3
8818
8819 > <MolecularWeight>
8820 493.04
8821
8822 > <ExactMass>
8823 492.2180
8824
8825 > <HeavyAtoms>
8826 35
8827
8828 > <Rings>
8829 4
8830
8831 > <AromaticRings>
8832 3
8833
8834 > <MolecularVolume>
8835 465.30
8836
8837 > <RotatableBonds>
8838 7
8839
8840 > <HydrogenBondDonors>
8841 1
8842
8843 > <HydrogenBondAcceptors>
8844 5
8845
8846 > <SLogP>
8847 5.95
8848
8849 > <SMR>
8850 141.26
8851
8852 > <TPSA>
8853 63.60
8854
8855 > <Fsp3Carbons>
8856 0.34
8857
8858 > <Sp3Carbons>
8859 10
8860
8861 > <MolecularComplexity>
8862 74
8863
8864 $$$$
8865 Cefazolin
8866 NPC 12051113412D
8867
8868 31 34 0 0 0 0 999 V2000
8869 -0.2481 0.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8870 -0.2481 -0.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8871 0.4664 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8872 -1.0731 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8873 -1.0731 -0.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8874 0.4664 -1.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8875 1.1809 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8876 -1.6564 0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8877 -1.6564 -1.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8878 1.1809 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8879 1.8953 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8880 -2.4533 -1.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8881 2.6098 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8882 -3.0367 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8883 -2.6669 -0.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8884 3.3243 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8885 -3.8336 -1.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8886 4.0780 0.1405 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8887 3.4105 1.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8888 -4.1292 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8889 -4.4747 -2.0203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8890 4.6300 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8891 4.2175 1.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8892 -4.9531 -0.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8893 -5.1666 -1.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8894 5.4505 0.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8895 -0.4616 -1.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8896 -1.8353 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8897 0.4664 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8898 -0.2481 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8899 1.1809 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8900 2 6 1 0 0 0 0
8901 3 7 2 0 0 0 0
8902 3 29 1 0 0 0 0
8903 4 8 2 0 0 0 0
8904 5 9 1 6 0 0 0
8905 6 10 1 0 0 0 0
8906 7 11 1 0 0 0 0
8907 9 12 1 0 0 0 0
8908 11 13 1 0 0 0 0
8909 12 14 1 0 0 0 0
8910 12 15 2 0 0 0 0
8911 13 16 1 0 0 0 0
8912 14 17 1 0 0 0 0
8913 16 18 1 0 0 0 0
8914 16 19 2 0 0 0 0
8915 17 20 1 0 0 0 0
8916 17 21 1 0 0 0 0
8917 18 22 1 0 0 0 0
8918 19 23 1 0 0 0 0
8919 20 24 2 0 0 0 0
8920 21 25 2 0 0 0 0
8921 22 26 1 0 0 0 0
8922 4 5 1 0 0 0 0
8923 7 10 1 0 0 0 0
8924 22 23 2 0 0 0 0
8925 24 25 1 0 0 0 0
8926 2 27 1 1 0 0 0
8927 5 28 1 1 0 0 0
8928 1 2 1 0 0 0 0
8929 1 3 1 0 0 0 0
8930 1 4 1 0 0 0 0
8931 2 5 1 0 0 0 0
8932 29 30 2 0 0 0 0
8933 29 31 1 0 0 0 0
8934 M END
8935 > <Name>
8936 Cefazolin
8937
8938 > <MolecularFormula>
8939 C14H14N8O4S3
8940
8941 > <MolecularWeight>
8942 454.51
8943
8944 > <ExactMass>
8945 454.0300
8946
8947 > <HeavyAtoms>
8948 29
8949
8950 > <Rings>
8951 4
8952
8953 > <AromaticRings>
8954 2
8955
8956 > <MolecularVolume>
8957 337.09
8958
8959 > <RotatableBonds>
8960 7
8961
8962 > <HydrogenBondDonors>
8963 2
8964
8965 > <HydrogenBondAcceptors>
8966 12
8967
8968 > <SLogP>
8969 0.51
8970
8971 > <SMR>
8972 104.88
8973
8974 > <TPSA>
8975 156.09
8976
8977 > <Fsp3Carbons>
8978 0.43
8979
8980 > <Sp3Carbons>
8981 6
8982
8983 > <MolecularComplexity>
8984 77
8985
8986 $$$$
8987 Norgestimate
8988 NPC 12051113412D
8989
8990 31 34 0 0 0 0 999 V2000
8991 4.7174 -0.7464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8992 5.5043 -0.4888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8993 4.7174 -1.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8994 4.0011 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8995 4.7103 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8996 5.9771 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8997 5.5043 0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8998 6.3577 -0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8999 4.0011 -1.9531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9000 5.5043 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9001 3.3166 -0.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9002 4.1352 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9003 5.5245 1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9004 7.1766 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9005 3.3166 -1.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9006 4.0011 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9007 6.3589 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9008 4.8003 1.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9009 2.6003 -1.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9010 3.3166 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9011 2.6003 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9012 1.8840 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9013 1.8840 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9014 1.1677 -1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9015 1.1677 -2.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9016 0.4725 -3.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9017 -0.2438 -2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9018 4.7103 -2.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9019 3.3166 -2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9020 2.5923 -1.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9021 3.9951 -1.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9022 1 3 1 0 0 0 0
9023 1 4 1 0 0 0 0
9024 1 5 1 1 0 0 0
9025 2 6 1 0 0 0 0
9026 2 7 1 1 0 0 0
9027 2 8 1 6 0 0 0
9028 3 9 1 0 0 0 0
9029 3 10 1 0 0 0 0
9030 4 11 1 0 0 0 0
9031 5 12 1 0 0 0 0
9032 7 13 1 0 0 0 0
9033 8 14 3 0 0 0 0
9034 9 15 1 0 0 0 0
9035 9 16 1 0 0 0 0
9036 13 17 1 0 0 0 0
9037 13 18 2 0 0 0 0
9038 15 19 1 0 0 0 0
9039 16 20 1 0 0 0 0
9040 19 21 1 0 0 0 0
9041 19 22 1 0 0 0 0
9042 21 23 2 0 0 0 0
9043 22 24 1 0 0 0 0
9044 23 25 1 0 0 0 0
9045 25 26 2 0 0 0 0
9046 26 27 1 0 0 0 0
9047 6 10 1 0 0 0 0
9048 11 15 1 0 0 0 0
9049 20 21 1 0 0 0 0
9050 24 25 1 0 0 0 0
9051 3 28 1 6 0 0 0
9052 15 29 1 6 0 0 0
9053 19 30 1 1 0 0 0
9054 1 2 1 0 0 0 0
9055 9 31 1 1 0 0 0
9056 M END
9057 > <Name>
9058 Norgestimate
9059
9060 > <MolecularFormula>
9061 C23H31NO3
9062
9063 > <MolecularWeight>
9064 369.50
9065
9066 > <ExactMass>
9067 369.2304
9068
9069 > <HeavyAtoms>
9070 27
9071
9072 > <Rings>
9073 4
9074
9075 > <AromaticRings>
9076 0
9077
9078 > <MolecularVolume>
9079 381.19
9080
9081 > <RotatableBonds>
9082 3
9083
9084 > <HydrogenBondDonors>
9085 1
9086
9087 > <HydrogenBondAcceptors>
9088 4
9089
9090 > <SLogP>
9091 5.17
9092
9093 > <SMR>
9094 104.63
9095
9096 > <TPSA>
9097 58.89
9098
9099 > <Fsp3Carbons>
9100 0.74
9101
9102 > <Sp3Carbons>
9103 17
9104
9105 > <MolecularComplexity>
9106 56
9107
9108 $$$$
9109 Dronabinol
9110 NPC 12051113412D
9111
9112 25 27 0 0 0 0 999 V2000
9113 -1.1793 -0.2414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9114 -0.4586 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9115 -1.1793 -1.0654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9116 -1.8930 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9117 0.2448 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9118 -0.4586 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9119 -0.4586 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9120 -1.8930 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9121 -2.6068 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9122 0.2448 -1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9123 0.9690 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9124 0.2448 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9125 -1.1793 1.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9126 -0.9223 -2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9127 0.0655 -2.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9128 -2.6068 -1.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9129 -3.3171 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9130 0.9690 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9131 1.6828 1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9132 2.3931 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9133 3.1033 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9134 3.8206 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9135 4.5309 1.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9136 -1.1793 0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9137 -1.2172 -1.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9138 1 2 1 0 0 0 0
9139 1 3 1 0 0 0 0
9140 1 4 1 0 0 0 0
9141 2 5 2 0 0 0 0
9142 2 6 1 0 0 0 0
9143 3 7 1 0 0 0 0
9144 3 8 1 0 0 0 0
9145 4 9 2 0 0 0 0
9146 5 10 1 0 0 0 0
9147 5 11 1 0 0 0 0
9148 6 12 2 0 0 0 0
9149 6 13 1 0 0 0 0
9150 7 14 1 0 0 0 0
9151 7 15 1 0 0 0 0
9152 8 16 1 0 0 0 0
9153 9 17 1 0 0 0 0
9154 11 18 2 0 0 0 0
9155 18 19 1 0 0 0 0
9156 19 20 1 0 0 0 0
9157 20 21 1 0 0 0 0
9158 21 22 1 0 0 0 0
9159 22 23 1 0 0 0 0
9160 7 10 1 0 0 0 0
9161 9 16 1 0 0 0 0
9162 12 18 1 0 0 0 0
9163 1 24 1 6 0 0 0
9164 3 25 1 1 0 0 0
9165 M END
9166 > <Name>
9167 Dronabinol
9168
9169 > <MolecularFormula>
9170 C21H30O2
9171
9172 > <MolecularWeight>
9173 314.46
9174
9175 > <ExactMass>
9176 314.2246
9177
9178 > <HeavyAtoms>
9179 23
9180
9181 > <Rings>
9182 3
9183
9184 > <AromaticRings>
9185 1
9186
9187 > <MolecularVolume>
9188 330.90
9189
9190 > <RotatableBonds>
9191 4
9192
9193 > <HydrogenBondDonors>
9194 1
9195
9196 > <HydrogenBondAcceptors>
9197 2
9198
9199 > <SLogP>
9200 6.02
9201
9202 > <SMR>
9203 95.78
9204
9205 > <TPSA>
9206 31.53
9207
9208 > <Fsp3Carbons>
9209 0.62
9210
9211 > <Sp3Carbons>
9212 13
9213
9214 > <MolecularComplexity>
9215 45
9216
9217 $$$$
9218 Cephalothin
9219 NPC 12051113412D
9220
9221 28 30 0 0 0 0 999 V2000
9222 0.5107 -0.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9223 0.5107 -0.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9224 1.2177 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9225 -0.3143 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9226 -0.3143 -0.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9227 1.2177 -1.3552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9228 1.9091 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9229 1.2177 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9230 -0.8839 0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9231 -1.1666 -1.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9232 1.9208 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9233 2.6278 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9234 1.9208 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9235 0.5107 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9236 -1.9286 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9237 3.3192 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9238 -2.6908 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9239 -1.9286 0.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9240 4.0419 0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9241 -3.2485 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9242 4.0656 1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9243 4.7569 -0.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9244 -4.0459 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9245 -3.2485 0.2946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9246 -4.5566 -0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9247 -4.0459 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9248 0.5224 -1.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9249 -0.3181 -1.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9250 1 2 1 0 0 0 0
9251 1 3 1 0 0 0 0
9252 1 4 1 0 0 0 0
9253 2 5 1 0 0 0 0
9254 2 6 1 0 0 0 0
9255 3 7 2 0 0 0 0
9256 3 8 1 0 0 0 0
9257 4 9 2 0 0 0 0
9258 5 10 1 6 0 0 0
9259 6 11 1 0 0 0 0
9260 7 12 1 0 0 0 0
9261 8 13 2 0 0 0 0
9262 8 14 1 0 0 0 0
9263 10 15 1 0 0 0 0
9264 12 16 1 0 0 0 0
9265 15 17 1 0 0 0 0
9266 15 18 2 0 0 0 0
9267 16 19 1 0 0 0 0
9268 17 20 1 0 0 0 0
9269 19 21 1 0 0 0 0
9270 19 22 2 0 0 0 0
9271 20 23 2 0 0 0 0
9272 20 24 1 0 0 0 0
9273 23 25 1 0 0 0 0
9274 24 26 1 0 0 0 0
9275 4 5 1 0 0 0 0
9276 7 11 1 0 0 0 0
9277 25 26 2 0 0 0 0
9278 2 27 1 1 0 0 0
9279 5 28 1 1 0 0 0
9280 M END
9281 > <Name>
9282 Cephalothin
9283
9284 > <MolecularFormula>
9285 C16H16N2O6S2
9286
9287 > <MolecularWeight>
9288 396.44
9289
9290 > <ExactMass>
9291 396.0450
9292
9293 > <HeavyAtoms>
9294 26
9295
9296 > <Rings>
9297 3
9298
9299 > <AromaticRings>
9300 1
9301
9302 > <MolecularVolume>
9303 330.66
9304
9305 > <RotatableBonds>
9306 7
9307
9308 > <HydrogenBondDonors>
9309 2
9310
9311 > <HydrogenBondAcceptors>
9312 8
9313
9314 > <SLogP>
9315 1.73
9316
9317 > <SMR>
9318 96.34
9319
9320 > <TPSA>
9321 113.01
9322
9323 > <Fsp3Carbons>
9324 0.38
9325
9326 > <Sp3Carbons>
9327 6
9328
9329 > <MolecularComplexity>
9330 64
9331
9332 $$$$
9333 Dienogest
9334 NPC 12051113412D
9335
9336 25 28 0 0 1 0 999 V2000
9337 0.7257 1.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9338 0.7845 0.7025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9339 0.0700 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9340 -0.6445 0.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9341 -0.6445 -0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9342 -1.3589 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9343 -2.0734 -0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9344 -2.7879 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9345 -2.7879 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9346 -3.5023 -1.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9347 -2.0734 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9348 -1.3589 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9349 -0.6445 -1.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9350 0.0700 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9351 0.0700 -0.5350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9352 0.7845 -0.1225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9353 1.5691 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9354 2.0540 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9355 1.5691 0.9575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9356 1.5808 1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9357 2.0445 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9358 2.8661 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9359 3.6878 1.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9360 0.0700 0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9361 0.7845 -0.9475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9362 2 1 1 1 0 0 0
9363 2 3 1 0 0 0 0
9364 3 4 1 0 0 0 0
9365 4 5 1 0 0 0 0
9366 5 6 2 0 0 0 0
9367 6 7 1 0 0 0 0
9368 7 8 1 0 0 0 0
9369 8 9 1 0 0 0 0
9370 9 10 2 0 0 0 0
9371 9 11 1 0 0 0 0
9372 11 12 2 0 0 0 0
9373 6 12 1 0 0 0 0
9374 12 13 1 0 0 0 0
9375 13 14 1 0 0 0 0
9376 14 15 1 0 0 0 0
9377 15 5 1 0 0 0 0
9378 15 16 1 0 0 0 0
9379 2 16 1 0 0 0 0
9380 16 17 1 0 0 0 0
9381 17 18 1 0 0 0 0
9382 18 19 1 0 0 0 0
9383 2 19 1 0 0 0 0
9384 19 20 1 1 0 0 0
9385 19 21 1 6 0 0 0
9386 21 22 1 0 0 0 0
9387 22 23 3 0 0 0 0
9388 15 24 1 1 0 0 0
9389 16 25 1 6 0 0 0
9390 M END
9391 > <Name>
9392 Dienogest
9393
9394 > <MolecularFormula>
9395 C20H25NO2
9396
9397 > <MolecularWeight>
9398 311.42
9399
9400 > <ExactMass>
9401 311.1885
9402
9403 > <HeavyAtoms>
9404 23
9405
9406 > <Rings>
9407 4
9408
9409 > <AromaticRings>
9410 0
9411
9412 > <MolecularVolume>
9413 320.50
9414
9415 > <RotatableBonds>
9416 1
9417
9418 > <HydrogenBondDonors>
9419 1
9420
9421 > <HydrogenBondAcceptors>
9422 3
9423
9424 > <SLogP>
9425 4.12
9426
9427 > <SMR>
9428 87.83
9429
9430 > <TPSA>
9431 61.09
9432
9433 > <Fsp3Carbons>
9434 0.70
9435
9436 > <Sp3Carbons>
9437 14
9438
9439 > <MolecularComplexity>
9440 46
9441
9442 $$$$
9443 Icometasone enbutate
9444 NPC 12051113412D
9445
9446 39 42 0 0 0 0 999 V2000
9447 3.1378 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9448 3.8504 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9449 4.5630 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9450 -2.5295 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9451 -2.5295 -3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9452 -1.8173 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9453 -1.8173 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9454 -1.1052 -2.6461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9455 -1.1042 -3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9456 -0.3930 -3.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9457 0.3215 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9458 -0.3951 -2.2303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9459 0.3162 -2.6466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9460 0.3240 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9461 -0.3943 -1.4085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9462 1.0354 -1.4174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9463 1.0248 -2.2419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9464 2.4485 -2.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9465 2.4591 -1.4357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9466 1.7503 -1.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9467 -3.2462 -3.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9468 1.7460 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9469 1.0293 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9470 0.3125 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9471 -0.4042 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9472 -1.1209 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9473 -0.4083 1.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9474 2.4586 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9475 1.0168 -3.0670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9476 1.0293 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9477 -1.1126 -0.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9478 0.3083 -1.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9479 -1.1126 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9480 -0.4000 -3.0545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9481 3.1712 -1.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9482 3.8462 -1.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9483 5.2756 -0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9484 5.9882 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9485 -0.3943 -0.5835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9486 4 5 1 0 0 0 0
9487 18 19 1 0 0 0 0
9488 19 20 1 0 0 0 0
9489 20 16 1 0 0 0 0
9490 17 18 1 0 0 0 0
9491 8 12 1 0 0 0 0
9492 5 21 2 0 0 0 0
9493 9 10 1 0 0 0 0
9494 20 22 1 1 0 0 0
9495 10 11 1 0 0 0 0
9496 22 23 1 0 0 0 0
9497 11 13 1 0 0 0 0
9498 23 24 1 0 0 0 0
9499 12 13 1 0 0 0 0
9500 24 25 1 0 0 0 0
9501 4 7 2 0 0 0 0
9502 25 26 1 0 0 0 0
9503 5 6 1 0 0 0 0
9504 25 27 2 0 0 0 0
9505 6 9 2 0 0 0 0
9506 22 28 2 0 0 0 0
9507 8 7 1 0 0 0 0
9508 17 29 1 6 0 0 0
9509 20 1 1 6 0 0 0
9510 12 15 1 0 0 0 0
9511 16 30 1 1 0 0 0
9512 13 17 1 0 0 0 0
9513 15 31 1 1 0 0 0
9514 16 14 1 0 0 0 0
9515 13 32 1 1 0 0 0
9516 14 15 1 0 0 0 0
9517 8 33 1 1 0 0 0
9518 16 17 1 0 0 0 0
9519 12 34 1 6 0 0 0
9520 8 9 1 0 0 0 0
9521 19 35 1 6 0 0 0
9522 1 2 1 0 0 0 0
9523 2 36 2 0 0 0 0
9524 3 37 1 0 0 0 0
9525 2 3 1 0 0 0 0
9526 37 38 1 0 0 0 0
9527 15 39 1 6 0 0 0
9528 M END
9529 > <Name>
9530 Icometasone enbutate
9531
9532 > <MolecularFormula>
9533 C28H37ClO7
9534
9535 > <MolecularWeight>
9536 521.04
9537
9538 > <ExactMass>
9539 520.2228
9540
9541 > <HeavyAtoms>
9542 36
9543
9544 > <Rings>
9545 4
9546
9547 > <AromaticRings>
9548 0
9549
9550 > <MolecularVolume>
9551 504.42
9552
9553 > <RotatableBonds>
9554 8
9555
9556 > <HydrogenBondDonors>
9557 1
9558
9559 > <HydrogenBondAcceptors>
9560 7
9561
9562 > <SLogP>
9563 5.23
9564
9565 > <SMR>
9566 135.04
9567
9568 > <TPSA>
9569 106.97
9570
9571 > <Fsp3Carbons>
9572 0.71
9573
9574 > <Sp3Carbons>
9575 20
9576
9577 > <MolecularComplexity>
9578 51
9579
9580 $$$$
9581 Nafcillin
9582 NPC 12051113412D
9583
9584 32 35 0 0 0 0 999 V2000
9585 1.6926 0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9586 1.6926 -0.0826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9587 2.4838 1.0080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9588 0.8566 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9589 0.8566 -0.0826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9590 2.4838 -0.3302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9591 2.9758 0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9592 3.1753 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9593 0.2684 1.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9594 0.0034 0.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9595 3.6741 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9596 3.6431 -0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9597 2.9516 2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9598 3.9940 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9599 -0.7948 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9600 -1.6272 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9601 -0.3819 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9602 -2.0263 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9603 -2.0263 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9604 -2.8347 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9605 -1.6272 0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9606 -2.8347 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9607 -1.6134 -2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9608 -3.2407 -0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9609 -3.2407 0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9610 -2.0263 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9611 -2.0263 -2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9612 -2.8347 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9613 -1.6134 -3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9614 1.6926 -0.9116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9615 1.9024 1.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9616 0.7053 -0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9617 1 2 1 0 0 0 0
9618 1 3 1 0 0 0 0
9619 1 4 1 0 0 0 0
9620 2 5 1 0 0 0 0
9621 2 6 1 0 0 0 0
9622 3 7 1 0 0 0 0
9623 3 8 1 1 0 0 0
9624 4 9 2 0 0 0 0
9625 5 10 1 6 0 0 0
9626 7 11 1 0 0 0 0
9627 7 12 1 0 0 0 0
9628 8 13 1 0 0 0 0
9629 8 14 2 0 0 0 0
9630 10 15 1 0 0 0 0
9631 15 16 1 0 0 0 0
9632 15 17 2 0 0 0 0
9633 16 18 1 0 0 0 0
9634 16 19 2 0 0 0 0
9635 18 20 1 0 0 0 0
9636 18 21 2 0 0 0 0
9637 19 22 1 0 0 0 0
9638 19 23 1 0 0 0 0
9639 20 24 1 0 0 0 0
9640 20 25 2 0 0 0 0
9641 21 26 1 0 0 0 0
9642 23 27 1 0 0 0 0
9643 25 28 1 0 0 0 0
9644 27 29 1 0 0 0 0
9645 4 5 1 0 0 0 0
9646 6 7 1 0 0 0 0
9647 22 24 2 0 0 0 0
9648 26 28 2 0 0 0 0
9649 2 30 1 1 0 0 0
9650 3 31 1 6 0 0 0
9651 5 32 1 1 0 0 0
9652 M END
9653 > <Name>
9654 Nafcillin
9655
9656 > <MolecularFormula>
9657 C21H22N2O5S
9658
9659 > <MolecularWeight>
9660 414.47
9661
9662 > <ExactMass>
9663 414.1249
9664
9665 > <HeavyAtoms>
9666 29
9667
9668 > <Rings>
9669 4
9670
9671 > <AromaticRings>
9672 2
9673
9674 > <MolecularVolume>
9675 363.96
9676
9677 > <RotatableBonds>
9678 5
9679
9680 > <HydrogenBondDonors>
9681 2
9682
9683 > <HydrogenBondAcceptors>
9684 7
9685
9686 > <SLogP>
9687 3.91
9688
9689 > <SMR>
9690 112.64
9691
9692 > <TPSA>
9693 95.94
9694
9695 > <Fsp3Carbons>
9696 0.38
9697
9698 > <Sp3Carbons>
9699 8
9700
9701 > <MolecularComplexity>
9702 70
9703
9704 $$$$
9705 Ertiprotafib
9706 NPC 12051113412D
9707
9708 36 40 0 0 0 0 999 V2000
9709 1.5414 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9710 2.2559 -1.9697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9711 2.2559 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9712 1.5414 -3.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9713 0.8269 -1.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9714 1.5414 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9715 0.8269 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9716 0.1125 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9717 0.1125 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9718 0.8269 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9719 1.5414 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9720 2.9703 -2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9721 3.6848 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9722 3.6848 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9723 4.3993 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9724 5.1137 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9725 5.1137 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9726 4.3992 -2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9727 4.3992 -3.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9728 2.9703 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9729 7.2572 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9730 6.5426 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9731 6.7142 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9732 7.5347 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9733 7.8702 -1.2842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9734 7.2572 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9735 5.8282 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9736 5.8282 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9737 5.1137 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9738 5.1137 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9739 5.8282 1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9740 6.5426 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9741 6.5426 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9742 6.1622 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9743 7.9472 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9744 7.9716 0.5053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
9745 1 2 1 0 0 0 0
9746 2 3 1 0 0 0 0
9747 1 4 2 0 0 0 0
9748 1 5 1 0 0 0 0
9749 6 7 1 0 0 0 0
9750 7 8 2 0 0 0 0
9751 8 9 1 0 0 0 0
9752 9 10 2 0 0 0 0
9753 10 11 1 0 0 0 0
9754 6 11 2 0 0 0 0
9755 3 6 1 0 0 0 0
9756 13 14 1 0 0 0 0
9757 14 15 2 0 0 0 0
9758 15 16 1 0 0 0 0
9759 16 17 2 0 0 0 0
9760 17 18 1 0 0 0 0
9761 13 18 2 0 0 0 0
9762 12 13 1 0 0 0 0
9763 18 19 1 0 0 0 0
9764 14 20 1 0 0 0 0
9765 21 22 1 0 0 0 0
9766 22 23 1 0 0 0 0
9767 23 24 2 0 0 0 0
9768 24 25 1 0 0 0 0
9769 21 25 1 0 0 0 0
9770 27 28 1 0 0 0 0
9771 28 29 2 0 0 0 0
9772 29 30 1 0 0 0 0
9773 30 31 2 0 0 0 0
9774 31 32 1 0 0 0 0
9775 32 33 2 0 0 0 0
9776 26 33 1 0 0 0 0
9777 28 33 1 0 0 0 0
9778 21 26 2 0 0 0 0
9779 22 27 2 0 0 0 0
9780 23 34 1 0 0 0 0
9781 24 35 1 0 0 0 0
9782 26 36 1 0 0 0 0
9783 16 27 1 0 0 0 0
9784 2 12 1 1 0 0 0
9785 M END
9786 > <Name>
9787 Ertiprotafib
9788
9789 > <MolecularFormula>
9790 C31H27BrO3S
9791
9792 > <MolecularWeight>
9793 559.51
9794
9795 > <ExactMass>
9796 558.0864
9797
9798 > <HeavyAtoms>
9799 36
9800
9801 > <Rings>
9802 5
9803
9804 > <AromaticRings>
9805 5
9806
9807 > <MolecularVolume>
9808 458.40
9809
9810 > <RotatableBonds>
9811 6
9812
9813 > <HydrogenBondDonors>
9814 1
9815
9816 > <HydrogenBondAcceptors>
9817 3
9818
9819 > <SLogP>
9820 9.08
9821
9822 > <SMR>
9823 154.12
9824
9825 > <TPSA>
9826 46.53
9827
9828 > <Fsp3Carbons>
9829 0.19
9830
9831 > <Sp3Carbons>
9832 6
9833
9834 > <MolecularComplexity>
9835 51
9836
9837 $$$$
9838 Pifarnine
9839 NPC 12051113412D
9840
9841 31 33 0 0 0 0 999 V2000
9842 14.7838 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9843 14.0693 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9844 14.0693 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9845 13.3549 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9846 12.6404 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9847 11.9259 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9848 11.2115 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9849 11.2115 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9850 10.4970 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9851 9.7825 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9852 9.0681 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9853 8.3536 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9854 8.3536 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9855 7.6391 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9856 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9857 6.2102 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9858 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9859 4.7812 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9860 4.7812 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9861 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9862 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9863 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9864 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9865 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9866 1.1387 0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9867 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9868 1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9869 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9870 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9871 5.4957 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9872 6.2102 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9873 1 2 1 0 0 0 0
9874 2 3 1 0 0 0 0
9875 2 4 2 0 0 0 0
9876 4 5 1 0 0 0 0
9877 5 6 1 0 0 0 0
9878 6 7 1 0 0 0 0
9879 7 8 1 0 0 0 0
9880 7 9 2 0 0 0 0
9881 9 10 1 0 0 0 0
9882 10 11 1 0 0 0 0
9883 11 12 1 0 0 0 0
9884 12 13 1 0 0 0 0
9885 12 14 2 0 0 0 0
9886 14 15 1 0 0 0 0
9887 15 16 1 0 0 0 0
9888 16 17 1 0 0 0 0
9889 17 18 1 0 0 0 0
9890 18 19 1 0 0 0 0
9891 19 20 1 0 0 0 0
9892 20 21 1 0 0 0 0
9893 21 22 2 0 0 0 0
9894 22 23 1 0 0 0 0
9895 23 24 2 0 0 0 0
9896 24 25 1 0 0 0 0
9897 25 26 1 0 0 0 0
9898 26 27 1 0 0 0 0
9899 27 28 1 0 0 0 0
9900 24 28 1 0 0 0 0
9901 28 29 2 0 0 0 0
9902 21 29 1 0 0 0 0
9903 19 30 1 0 0 0 0
9904 30 31 1 0 0 0 0
9905 16 31 1 0 0 0 0
9906 M END
9907 > <Name>
9908 Pifarnine
9909
9910 > <MolecularFormula>
9911 C27H40N2O2
9912
9913 > <MolecularWeight>
9914 424.62
9915
9916 > <ExactMass>
9917 424.3090
9918
9919 > <HeavyAtoms>
9920 31
9921
9922 > <Rings>
9923 3
9924
9925 > <AromaticRings>
9926 1
9927
9928 > <MolecularVolume>
9929 451.42
9930
9931 > <RotatableBonds>
9932 10
9933
9934 > <HydrogenBondDonors>
9935 0
9936
9937 > <HydrogenBondAcceptors>
9938 4
9939
9940 > <SLogP>
9941 7.38
9942
9943 > <SMR>
9944 132.15
9945
9946 > <TPSA>
9947 29.08
9948
9949 > <Fsp3Carbons>
9950 0.56
9951
9952 > <Sp3Carbons>
9953 15
9954
9955 > <MolecularComplexity>
9956 56
9957
9958 $$$$
9959 Amrubicin
9960 NPC 12051113412D
9961
9962 35 39 0 0 1 0 999 V2000
9963 1.0488 -3.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9964 1.3309 -3.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9965 0.8006 -2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9966 2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9967 1.8612 -2.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9968 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9969 2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9970 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9971 2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9972 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9973 1.4289 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9974 1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9975 0.7145 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9976 0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9977 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9978 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9979 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9980 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9981 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9982 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9983 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9984 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9985 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9987 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9988 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9989 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9991 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998 1 2 1 0 0 0 0
9999 2 3 2 0 0 0 0
10000 4 2 1 6 0 0 0
10001 4 5 1 1 0 0 0
10002 4 6 1 0 0 0 0
10003 6 7 1 0 0 0 0
10004 7 8 1 1 0 0 0
10005 9 8 1 1 0 0 0
10006 9 10 1 0 0 0 0
10007 10 11 1 0 0 0 0
10008 11 12 1 6 0 0 0
10009 11 13 1 0 0 0 0
10010 13 14 1 6 0 0 0
10011 13 15 1 0 0 0 0
10012 15 16 1 0 0 0 0
10013 9 16 1 0 0 0 0
10014 7 17 1 0 0 0 0
10015 17 18 2 0 0 0 0
10016 18 19 1 0 0 0 0
10017 4 19 1 0 0 0 0
10018 18 20 1 0 0 0 0
10019 20 21 1 0 0 0 0
10020 20 22 2 0 0 0 0
10021 22 23 1 0 0 0 0
10022 23 24 2 0 0 0 0
10023 23 25 1 0 0 0 0
10024 25 26 2 0 0 0 0
10025 26 27 1 0 0 0 0
10026 27 28 2 0 0 0 0
10027 28 29 1 0 0 0 0
10028 29 30 2 0 0 0 0
10029 25 30 1 0 0 0 0
10030 30 31 1 0 0 0 0
10031 31 32 2 0 0 0 0
10032 31 33 1 0 0 0 0
10033 22 33 1 0 0 0 0
10034 33 34 2 0 0 0 0
10035 17 34 1 0 0 0 0
10036 34 35 1 0 0 0 0
10037 M END
10038 > <Name>
10039 Amrubicin
10040
10041 > <MolecularFormula>
10042 C25H25NO9
10043
10044 > <MolecularWeight>
10045 483.47
10046
10047 > <ExactMass>
10048 483.1529
10049
10050 > <HeavyAtoms>
10051 35
10052
10053 > <Rings>
10054 5
10055
10056 > <AromaticRings>
10057 2
10058
10059 > <MolecularVolume>
10060 423.81
10061
10062 > <RotatableBonds>
10063 3
10064
10065 > <HydrogenBondDonors>
10066 5
10067
10068 > <HydrogenBondAcceptors>
10069 10
10070
10071 > <SLogP>
10072 2.06
10073
10074 > <SMR>
10075 121.73
10076
10077 > <TPSA>
10078 178.68
10079
10080 > <Fsp3Carbons>
10081 0.40
10082
10083 > <Sp3Carbons>
10084 10
10085
10086 > <MolecularComplexity>
10087 63
10088
10089 $$$$
10090 Aceneuramic
10091 NPC 12051113412D
10092
10093 21 21 0 0 0 0 999 V2000
10094 0.2623 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10095 -0.1622 -0.6971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10096 -0.1484 0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10097 1.0869 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10098 -0.9869 -0.6902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10099 0.2416 -1.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10100 -0.9731 0.7350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10101 1.5079 0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10102 1.4942 -0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10103 -1.3871 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10104 -1.4078 -1.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10105 -0.1829 -2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10106 -0.9800 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10107 -1.8012 0.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10108 2.3326 0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10109 1.1042 1.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10110 0.2209 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10111 -1.0076 -2.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10112 -0.2692 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10113 -1.6978 1.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10114 2.7536 1.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10115 1 2 1 0 0 0 0
10116 1 3 1 0 0 0 0
10117 1 4 1 1 0 0 0
10118 2 5 1 0 0 0 0
10119 2 6 1 6 0 0 0
10120 3 7 1 0 0 0 0
10121 4 8 1 0 0 0 0
10122 4 9 1 0 0 0 0
10123 5 10 1 0 0 0 0
10124 5 11 1 1 0 0 0
10125 6 12 1 0 0 0 0
10126 7 13 1 1 0 0 0
10127 7 14 1 6 0 0 0
10128 8 15 1 0 0 0 0
10129 8 16 1 0 0 0 0
10130 12 17 1 0 0 0 0
10131 12 18 2 0 0 0 0
10132 13 19 1 0 0 0 0
10133 13 20 2 0 0 0 0
10134 15 21 1 0 0 0 0
10135 7 10 1 0 0 0 0
10136 M END
10137 > <Name>
10138 Aceneuramic
10139
10140 > <MolecularFormula>
10141 C11H19NO9
10142
10143 > <MolecularWeight>
10144 309.27
10145
10146 > <ExactMass>
10147 309.1060
10148
10149 > <HeavyAtoms>
10150 21
10151
10152 > <Rings>
10153 1
10154
10155 > <AromaticRings>
10156 0
10157
10158 > <MolecularVolume>
10159 271.33
10160
10161 > <RotatableBonds>
10162 5
10163
10164 > <HydrogenBondDonors>
10165 7
10166
10167 > <HydrogenBondAcceptors>
10168 10
10169
10170 > <SLogP>
10171 -1.87
10172
10173 > <SMR>
10174 68.35
10175
10176 > <TPSA>
10177 178.85
10178
10179 > <Fsp3Carbons>
10180 0.82
10181
10182 > <Sp3Carbons>
10183 9
10184
10185 > <MolecularComplexity>
10186 53
10187
10188 $$$$
10189 Mibolerone
10190 NPC 12051113412D
10191
10192 26 29 0 0 0 0 999 V2000
10193 0.3112 -0.2626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10194 1.0248 0.1513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10195 -0.4025 0.1513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10196 0.3112 -1.0904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10197 1.0248 0.9677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10198 1.8184 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10199 -1.1104 -0.2626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10200 -0.4025 0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10201 -0.4025 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10202 1.0248 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10203 0.3112 1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10204 1.8184 1.2275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10205 1.0334 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10206 2.2980 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10207 -1.1104 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10208 -1.8297 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10209 2.6405 1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10210 1.8969 2.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10211 -1.8297 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10212 -2.5549 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10213 -2.5549 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10214 -3.2628 -1.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10215 -0.3739 -0.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10216 -1.1104 0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10217 0.3112 0.5624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10218 1.0248 -0.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10219 1 2 1 0 0 0 0
10220 1 3 1 0 0 0 0
10221 1 4 1 0 0 0 0
10222 2 5 1 0 0 0 0
10223 2 6 1 0 0 0 0
10224 3 7 1 0 0 0 0
10225 3 8 1 0 0 0 0
10226 4 9 1 0 0 0 0
10227 4 10 1 6 0 0 0
10228 5 11 1 0 0 0 0
10229 5 12 1 0 0 0 0
10230 5 13 1 1 0 0 0
10231 6 14 1 0 0 0 0
10232 7 15 1 0 0 0 0
10233 7 16 1 0 0 0 0
10234 12 17 1 6 0 0 0
10235 12 18 1 1 0 0 0
10236 15 19 2 0 0 0 0
10237 16 20 1 0 0 0 0
10238 19 21 1 0 0 0 0
10239 21 22 2 0 0 0 0
10240 8 11 1 0 0 0 0
10241 9 15 1 0 0 0 0
10242 12 14 1 0 0 0 0
10243 20 21 1 0 0 0 0
10244 3 23 1 6 0 0 0
10245 7 24 1 1 0 0 0
10246 1 25 1 1 0 0 0
10247 2 26 1 6 0 0 0
10248 M END
10249 > <Name>
10250 Mibolerone
10251
10252 > <MolecularFormula>
10253 C20H30O2
10254
10255 > <MolecularWeight>
10256 302.45
10257
10258 > <ExactMass>
10259 302.2246
10260
10261 > <HeavyAtoms>
10262 22
10263
10264 > <Rings>
10265 4
10266
10267 > <AromaticRings>
10268 0
10269
10270 > <MolecularVolume>
10271 317.42
10272
10273 > <RotatableBonds>
10274 0
10275
10276 > <HydrogenBondDonors>
10277 1
10278
10279 > <HydrogenBondAcceptors>
10280 2
10281
10282 > <SLogP>
10283 4.41
10284
10285 > <SMR>
10286 87.78
10287
10288 > <TPSA>
10289 37.30
10290
10291 > <Fsp3Carbons>
10292 0.85
10293
10294 > <Sp3Carbons>
10295 17
10296
10297 > <MolecularComplexity>
10298 41
10299
10300 $$$$
10301 Azlocillin
10302 NPC 12051113412D
10303
10304 34 37 0 0 0 0 999 V2000
10305 2.1861 -0.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10306 2.1861 0.4366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10307 3.6242 -0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10308 1.2295 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10309 1.2295 0.4366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10310 2.9148 0.8860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10311 3.6242 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10312 4.3016 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10313 0.8924 -0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10314 0.2536 0.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10315 4.1250 0.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10316 3.6242 1.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10317 4.3016 -1.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10318 4.9533 -0.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10319 -0.4719 0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10320 -1.2006 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10321 -0.4847 1.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10322 -1.2134 -0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10323 -1.9357 0.8860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10324 -1.9261 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10325 -0.4847 -0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10326 -2.6548 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10327 -1.9261 -1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10328 -0.4847 -1.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10329 -3.2487 0.4238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10330 -2.6548 -0.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10331 -1.2134 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10332 -3.7269 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10333 -3.7269 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10334 -4.4236 1.0722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10335 -3.2390 1.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10336 -4.4236 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10337 2.1604 1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10338 1.2295 1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10339 1 2 1 0 0 0 0
10340 1 3 1 0 0 0 0
10341 1 4 1 0 0 0 0
10342 2 5 1 0 0 0 0
10343 2 6 1 0 0 0 0
10344 3 7 1 0 0 0 0
10345 3 8 1 6 0 0 0
10346 4 9 2 0 0 0 0
10347 5 10 1 1 0 0 0
10348 7 11 1 0 0 0 0
10349 7 12 1 0 0 0 0
10350 8 13 1 0 0 0 0
10351 8 14 2 0 0 0 0
10352 10 15 1 0 0 0 0
10353 15 16 1 0 0 0 0
10354 15 17 2 0 0 0 0
10355 16 18 1 0 0 0 0
10356 16 19 1 0 0 0 0
10357 18 20 1 0 0 0 0
10358 18 21 2 0 0 0 0
10359 19 22 1 0 0 0 0
10360 20 23 2 0 0 0 0
10361 21 24 1 0 0 0 0
10362 22 25 1 0 0 0 0
10363 22 26 2 0 0 0 0
10364 23 27 1 0 0 0 0
10365 25 28 1 0 0 0 0
10366 25 29 1 0 0 0 0
10367 28 30 1 0 0 0 0
10368 28 31 2 0 0 0 0
10369 29 32 1 0 0 0 0
10370 4 5 1 0 0 0 0
10371 6 7 1 0 0 0 0
10372 24 27 2 0 0 0 0
10373 30 32 1 0 0 0 0
10374 2 33 1 6 0 0 0
10375 5 34 1 6 0 0 0
10376 M END
10377 > <Name>
10378 Azlocillin
10379
10380 > <MolecularFormula>
10381 C20H23N5O6S
10382
10383 > <MolecularWeight>
10384 461.49
10385
10386 > <ExactMass>
10387 461.1369
10388
10389 > <HeavyAtoms>
10390 32
10391
10392 > <Rings>
10393 4
10394
10395 > <AromaticRings>
10396 1
10397
10398 > <MolecularVolume>
10399 399.35
10400
10401 > <RotatableBonds>
10402 7
10403
10404 > <HydrogenBondDonors>
10405 4
10406
10407 > <HydrogenBondAcceptors>
10408 11
10409
10410 > <SLogP>
10411 1.81
10412
10413 > <SMR>
10414 116.51
10415
10416 > <TPSA>
10417 148.15
10418
10419 > <Fsp3Carbons>
10420 0.45
10421
10422 > <Sp3Carbons>
10423 9
10424
10425 > <MolecularComplexity>
10426 76
10427
10428 $$$$
10429 Talampicillin
10430 NPC 12051113412D
10431
10432 34 38 0 0 1 0 999 V2000
10433 0.9199 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10434 0.3068 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10435 0.9199 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10436 -0.1781 -4.4410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10437 -0.9628 -4.1861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10438 -1.7878 -4.1861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10439 -2.3711 -4.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10440 -3.1680 -4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10441 -3.3815 -3.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10442 -3.7514 -5.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10443 -3.5378 -5.9362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10444 -4.5483 -4.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10445 -5.1316 -5.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10446 -5.9285 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10447 -6.1420 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10448 -5.5587 -3.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10449 -4.7618 -4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10450 -1.7878 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10451 -2.3711 -2.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10452 -0.9628 -3.3611 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
10453 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10454 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10455 -0.4752 -1.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10456 0.8838 -2.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10457 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10458 0.6538 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10459 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10460 0.8838 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10461 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10462 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10463 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10464 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10465 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10466 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10467 1 2 1 0 0 0 0
10468 2 3 1 0 0 0 0
10469 2 4 1 0 0 0 0
10470 4 5 1 0 0 0 0
10471 5 6 1 0 0 0 0
10472 6 7 1 6 0 0 0
10473 7 8 1 0 0 0 0
10474 8 9 2 0 0 0 0
10475 8 10 1 0 0 0 0
10476 10 11 1 0 0 0 0
10477 10 12 1 0 0 0 0
10478 12 13 2 0 0 0 0
10479 13 14 1 0 0 0 0
10480 14 15 2 0 0 0 0
10481 15 16 1 0 0 0 0
10482 16 17 2 0 0 0 0
10483 12 17 1 0 0 0 0
10484 6 18 1 0 0 0 0
10485 18 19 2 0 0 0 0
10486 18 20 1 0 0 0 0
10487 5 20 1 6 0 0 0
10488 20 21 1 0 0 0 0
10489 2 21 1 0 0 0 0
10490 21 22 1 0 0 0 0
10491 22 23 2 0 0 0 0
10492 22 24 1 0 0 0 0
10493 24 25 1 0 0 0 0
10494 25 26 1 0 0 0 0
10495 26 27 1 0 0 0 0
10496 27 28 2 0 0 0 0
10497 27 29 1 0 0 0 0
10498 29 30 2 0 0 0 0
10499 30 31 1 0 0 0 0
10500 31 32 2 0 0 0 0
10501 32 33 1 0 0 0 0
10502 33 34 2 0 0 0 0
10503 25 34 1 0 0 0 0
10504 29 34 1 0 0 0 0
10505 M END
10506 > <Name>
10507 Talampicillin
10508
10509 > <MolecularFormula>
10510 C24H23N3O6S
10511
10512 > <MolecularWeight>
10513 481.52
10514
10515 > <ExactMass>
10516 481.1308
10517
10518 > <HeavyAtoms>
10519 34
10520
10521 > <Rings>
10522 5
10523
10524 > <AromaticRings>
10525 2
10526
10527 > <MolecularVolume>
10528 418.01
10529
10530 > <RotatableBonds>
10531 6
10532
10533 > <HydrogenBondDonors>
10534 2
10535
10536 > <HydrogenBondAcceptors>
10537 9
10538
10539 > <SLogP>
10540 2.79
10541
10542 > <SMR>
10543 124.13
10544
10545 > <TPSA>
10546 130.10
10547
10548 > <Fsp3Carbons>
10549 0.33
10550
10551 > <Sp3Carbons>
10552 8
10553
10554 > <MolecularComplexity>
10555 62
10556
10557 $$$$
10558 Carfecillin
10559 NPC 12051113412D
10560
10561 32 35 0 0 1 0 999 V2000
10562 -4.2838 2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10563 -3.8344 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10564 -4.5695 1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10565 -3.1933 2.2345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10566 -2.5014 1.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10567 -1.7045 1.5717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10568 -0.9900 1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10569 -0.2755 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10570 -0.2755 0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10571 0.4389 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10572 1.1534 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10573 1.1534 0.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10574 1.8679 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10575 2.5823 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10576 3.2968 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10577 4.0113 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10578 4.0113 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10579 3.2968 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10580 2.5823 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10581 0.4389 2.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10582 -0.2755 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10583 -0.2755 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10584 0.4389 4.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10585 1.1534 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10586 1.1534 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10587 -1.9180 0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10588 -1.5055 0.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10589 -2.7149 0.9883 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
10590 -3.5388 0.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10591 -3.9881 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10592 -4.8120 0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10593 -3.6136 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10594 1 2 1 0 0 0 0
10595 2 3 1 0 0 0 0
10596 2 4 1 0 0 0 0
10597 4 5 1 0 0 0 0
10598 5 6 1 0 0 0 0
10599 6 7 1 6 0 0 0
10600 7 8 1 0 0 0 0
10601 8 9 2 0 0 0 0
10602 8 10 1 0 0 0 0
10603 10 11 1 0 0 0 0
10604 11 12 2 0 0 0 0
10605 11 13 1 0 0 0 0
10606 13 14 1 0 0 0 0
10607 14 15 2 0 0 0 0
10608 15 16 1 0 0 0 0
10609 16 17 2 0 0 0 0
10610 17 18 1 0 0 0 0
10611 18 19 2 0 0 0 0
10612 14 19 1 0 0 0 0
10613 10 20 1 0 0 0 0
10614 20 21 2 0 0 0 0
10615 21 22 1 0 0 0 0
10616 22 23 2 0 0 0 0
10617 23 24 1 0 0 0 0
10618 24 25 2 0 0 0 0
10619 20 25 1 0 0 0 0
10620 6 26 1 0 0 0 0
10621 26 27 2 0 0 0 0
10622 26 28 1 0 0 0 0
10623 5 28 1 6 0 0 0
10624 28 29 1 0 0 0 0
10625 2 29 1 0 0 0 0
10626 29 30 1 1 0 0 0
10627 30 31 1 0 0 0 0
10628 30 32 2 0 0 0 0
10629 M END
10630 > <Name>
10631 Carfecillin
10632
10633 > <MolecularFormula>
10634 C23H22N2O6S
10635
10636 > <MolecularWeight>
10637 454.50
10638
10639 > <ExactMass>
10640 454.1199
10641
10642 > <HeavyAtoms>
10643 32
10644
10645 > <Rings>
10646 4
10647
10648 > <AromaticRings>
10649 2
10650
10651 > <MolecularVolume>
10652 402.07
10653
10654 > <RotatableBonds>
10655 7
10656
10657 > <HydrogenBondDonors>
10658 2
10659
10660 > <HydrogenBondAcceptors>
10661 8
10662
10663 > <SLogP>
10664 3.15
10665
10666 > <SMR>
10667 118.97
10668
10669 > <TPSA>
10670 113.01
10671
10672 > <Fsp3Carbons>
10673 0.30
10674
10675 > <Sp3Carbons>
10676 7
10677
10678 > <MolecularComplexity>
10679 63
10680
10681 $$$$
10682 Medrogestone
10683 NPC 12051113412D
10684
10685 28 31 0 0 0 0 999 V2000
10686 0.2249 -0.6087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10687 0.9205 -0.2159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10688 -0.4647 -0.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10689 0.2249 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10690 0.9205 0.5727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10691 2.3028 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10692 -1.1603 -0.6087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10693 -0.4647 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10694 -0.4437 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10695 1.6072 1.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10696 0.2309 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10697 0.9205 1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10698 2.3028 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10699 -1.1603 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10700 -1.8469 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10701 -1.1603 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10702 -0.4437 -2.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10703 1.5882 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10704 2.8065 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10705 -1.8469 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10706 -2.5425 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10707 2.3931 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10708 0.9200 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10709 -2.5425 -1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10710 -3.2472 -1.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10711 0.2249 0.2163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10712 1.1340 -1.0128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10713 -0.4647 -0.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10714 1 2 1 0 0 0 0
10715 1 3 1 0 0 0 0
10716 1 4 1 0 0 0 0
10717 2 5 1 0 0 0 0
10718 2 6 1 0 0 0 0
10719 3 7 1 0 0 0 0
10720 3 8 1 0 0 0 0
10721 4 9 2 0 0 0 0
10722 5 10 1 0 0 0 0
10723 5 11 1 0 0 0 0
10724 5 12 1 1 0 0 0
10725 6 13 1 0 0 0 0
10726 7 14 1 0 0 0 0
10727 7 15 1 0 0 0 0
10728 7 16 1 1 0 0 0
10729 9 17 1 0 0 0 0
10730 10 18 1 1 0 0 0
10731 10 19 1 6 0 0 0
10732 14 20 2 0 0 0 0
10733 15 21 1 0 0 0 0
10734 18 22 1 0 0 0 0
10735 18 23 2 0 0 0 0
10736 20 24 1 0 0 0 0
10737 24 25 2 0 0 0 0
10738 8 11 1 0 0 0 0
10739 9 14 1 0 0 0 0
10740 10 13 1 0 0 0 0
10741 21 24 1 0 0 0 0
10742 1 26 1 1 0 0 0
10743 2 27 1 6 0 0 0
10744 3 28 1 6 0 0 0
10745 M END
10746 > <Name>
10747 Medrogestone
10748
10749 > <MolecularFormula>
10750 C23H32O2
10751
10752 > <MolecularWeight>
10753 340.50
10754
10755 > <ExactMass>
10756 340.2402
10757
10758 > <HeavyAtoms>
10759 25
10760
10761 > <Rings>
10762 4
10763
10764 > <AromaticRings>
10765 0
10766
10767 > <MolecularVolume>
10768 364.04
10769
10770 > <RotatableBonds>
10771 1
10772
10773 > <HydrogenBondDonors>
10774 0
10775
10776 > <HydrogenBondAcceptors>
10777 2
10778
10779 > <SLogP>
10780 5.28
10781
10782 > <SMR>
10783 100.02
10784
10785 > <TPSA>
10786 34.14
10787
10788 > <Fsp3Carbons>
10789 0.74
10790
10791 > <Sp3Carbons>
10792 17
10793
10794 > <MolecularComplexity>
10795 34
10796
10797 $$$$
10798 Megestrol
10799 NPC 12051113412D
10800
10801 25 28 0 0 1 0 999 V2000
10802 1.7243 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10803 2.2561 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10804 1.9758 -3.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10805 3.0683 -2.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10806 3.1278 -3.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10807 2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10808 3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10809 4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10810 4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10811 5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10812 6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10813 6.3580 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10814 6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10815 7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10816 7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10817 8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10818 7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10819 6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10820 6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10821 6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10822 5.5171 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10823 5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10824 4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10825 3.8928 -2.5163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10826 3.5330 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10827 1 2 1 0 0 0 0
10828 2 3 2 0 0 0 0
10829 4 2 1 1 0 0 0
10830 4 5 1 6 0 0 0
10831 4 6 1 0 0 0 0
10832 6 7 1 0 0 0 0
10833 8 7 1 1 0 0 0
10834 8 9 1 0 0 0 0
10835 9 10 1 6 0 0 0
10836 10 11 2 0 0 0 0
10837 11 12 1 0 0 0 0
10838 11 13 1 0 0 0 0
10839 13 14 2 0 0 0 0
10840 14 15 1 0 0 0 0
10841 15 16 2 0 0 0 0
10842 15 17 1 0 0 0 0
10843 17 18 1 0 0 0 0
10844 18 19 1 0 0 0 0
10845 13 19 1 0 0 0 0
10846 19 20 1 1 0 0 0
10847 19 21 1 0 0 0 0
10848 9 21 1 0 0 0 0
10849 21 22 1 1 0 0 0
10850 22 23 1 0 0 0 0
10851 23 24 1 0 0 0 0
10852 4 24 1 0 0 0 0
10853 8 24 1 0 0 0 0
10854 24 25 1 1 0 0 0
10855 M END
10856 > <Name>
10857 Megestrol
10858
10859 > <MolecularFormula>
10860 C22H30O3
10861
10862 > <MolecularWeight>
10863 342.47
10864
10865 > <ExactMass>
10866 342.2195
10867
10868 > <HeavyAtoms>
10869 25
10870
10871 > <Rings>
10872 4
10873
10874 > <AromaticRings>
10875 0
10876
10877 > <MolecularVolume>
10878 355.53
10879
10880 > <RotatableBonds>
10881 1
10882
10883 > <HydrogenBondDonors>
10884 1
10885
10886 > <HydrogenBondAcceptors>
10887 3
10888
10889 > <SLogP>
10890 4.29
10891
10892 > <SMR>
10893 97.38
10894
10895 > <TPSA>
10896 54.37
10897
10898 > <Fsp3Carbons>
10899 0.73
10900
10901 > <Sp3Carbons>
10902 16
10903
10904 > <MolecularComplexity>
10905 42
10906
10907 $$$$
10908 Hydrocortisone valerate
10909 NPC 12051113412D
10910
10911 35 38 0 0 0 0 999 V2000
10912 0.9278 0.6033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10913 0.1537 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10914 1.4116 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10915 1.6479 1.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10916 0.8290 1.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10917 0.1537 -0.4696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10918 -0.5693 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10919 0.0411 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10920 0.9278 -0.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10921 2.3509 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10922 1.3263 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10923 0.0463 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10924 -0.5693 -0.8823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10925 -1.2722 0.3443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10926 3.0738 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10927 2.3509 -0.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10928 1.1242 2.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10929 -1.2722 -0.4696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10930 -0.5693 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10931 -1.9923 0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10932 3.7853 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10933 -1.9923 -0.8823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10934 -1.2722 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10935 4.5054 1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10936 -1.9923 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10937 -2.7038 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10938 -1.9923 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10939 5.2198 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10940 -2.7038 -2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10941 -3.4182 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10942 -3.4182 -1.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10943 -4.1383 -2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10944 0.3672 -1.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10945 -1.2722 -1.2946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10946 -0.5693 -0.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10947 1 2 1 0 0 0 0
10948 1 3 1 0 0 0 0
10949 1 4 1 6 0 0 0
10950 1 5 1 1 0 0 0
10951 2 6 1 0 0 0 0
10952 2 7 1 0 0 0 0
10953 2 8 1 1 0 0 0
10954 3 9 1 0 0 0 0
10955 4 10 1 0 0 0 0
10956 5 11 1 0 0 0 0
10957 5 12 2 0 0 0 0
10958 6 13 1 0 0 0 0
10959 7 14 1 0 0 0 0
10960 10 15 1 0 0 0 0
10961 10 16 2 0 0 0 0
10962 11 17 1 0 0 0 0
10963 13 18 1 0 0 0 0
10964 13 19 1 0 0 0 0
10965 14 20 1 1 0 0 0
10966 15 21 1 0 0 0 0
10967 18 22 1 0 0 0 0
10968 19 23 1 0 0 0 0
10969 21 24 1 0 0 0 0
10970 22 25 1 0 0 0 0
10971 22 26 1 0 0 0 0
10972 22 27 1 1 0 0 0
10973 24 28 1 0 0 0 0
10974 25 29 2 0 0 0 0
10975 26 30 1 0 0 0 0
10976 29 31 1 0 0 0 0
10977 31 32 2 0 0 0 0
10978 6 9 1 0 0 0 0
10979 18 14 1 0 0 0 0
10980 23 25 1 0 0 0 0
10981 30 31 1 0 0 0 0
10982 6 33 1 6 0 0 0
10983 18 34 1 6 0 0 0
10984 13 35 1 1 0 0 0
10985 M END
10986 > <Name>
10987 Hydrocortisone valerate
10988
10989 > <MolecularFormula>
10990 C26H38O6
10991
10992 > <MolecularWeight>
10993 446.58
10994
10995 > <ExactMass>
10996 446.2668
10997
10998 > <HeavyAtoms>
10999 32
11000
11001 > <Rings>
11002 4
11003
11004 > <AromaticRings>
11005 0
11006
11007 > <MolecularVolume>
11008 451.10
11009
11010 > <RotatableBonds>
11011 7
11012
11013 > <HydrogenBondDonors>
11014 2
11015
11016 > <HydrogenBondAcceptors>
11017 6
11018
11019 > <SLogP>
11020 4.38
11021
11022 > <SMR>
11023 120.05
11024
11025 > <TPSA>
11026 100.90
11027
11028 > <Fsp3Carbons>
11029 0.81
11030
11031 > <Sp3Carbons>
11032 21
11033
11034 > <MolecularComplexity>
11035 48
11036
11037 $$$$
11038 Promestriene
11039 NPC 12051113412D
11040
11041 24 27 0 0 1 0 999 V2000
11042 -2.2825 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11043 -2.0022 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11044 -1.1901 -3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11045 -0.9098 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11046 -0.0976 -2.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11047 0.1827 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11048 0.9948 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11049 1.5266 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11050 2.3387 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11051 2.6190 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11052 3.4311 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11053 3.9629 -1.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11054 4.3228 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11055 4.7875 -1.5084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11056 5.0168 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11057 4.3340 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11058 3.6826 -2.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11059 2.8705 -2.4028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11060 2.5902 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11061 1.7781 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11062 1.2463 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11063 0.4342 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11064 5.2939 -0.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11065 4.9830 -0.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11066 1 2 1 0 0 0 0
11067 2 3 1 0 0 0 0
11068 3 4 1 0 0 0 0
11069 4 5 1 0 0 0 0
11070 5 6 2 0 0 0 0
11071 6 7 1 0 0 0 0
11072 7 8 2 0 0 0 0
11073 8 9 1 0 0 0 0
11074 9 10 1 1 0 0 0
11075 10 11 1 0 0 0 0
11076 11 12 1 0 0 0 0
11077 12 13 1 1 0 0 0
11078 12 14 1 0 0 0 0
11079 14 15 1 0 0 0 0
11080 15 16 1 0 0 0 0
11081 17 16 1 1 0 0 0
11082 12 17 1 0 0 0 0
11083 17 18 1 0 0 0 0
11084 9 18 1 0 0 0 0
11085 18 19 1 6 0 0 0
11086 19 20 1 0 0 0 0
11087 20 21 1 0 0 0 0
11088 8 21 1 0 0 0 0
11089 21 22 2 0 0 0 0
11090 5 22 1 0 0 0 0
11091 14 23 1 1 0 0 0
11092 23 24 1 0 0 0 0
11093 M END
11094 > <Name>
11095 Promestriene
11096
11097 > <MolecularFormula>
11098 C22H32O2
11099
11100 > <MolecularWeight>
11101 328.49
11102
11103 > <ExactMass>
11104 328.2402
11105
11106 > <HeavyAtoms>
11107 24
11108
11109 > <Rings>
11110 4
11111
11112 > <AromaticRings>
11113 1
11114
11115 > <MolecularVolume>
11116 338.48
11117
11118 > <RotatableBonds>
11119 4
11120
11121 > <HydrogenBondDonors>
11122 0
11123
11124 > <HydrogenBondAcceptors>
11125 2
11126
11127 > <SLogP>
11128 5.92
11129
11130 > <SMR>
11131 98.64
11132
11133 > <TPSA>
11134 18.46
11135
11136 > <Fsp3Carbons>
11137 0.73
11138
11139 > <Sp3Carbons>
11140 16
11141
11142 > <MolecularComplexity>
11143 41
11144
11145 $$$$
11146 Trospectomycin
11147 NPC 12051113412D
11148
11149 27 29 0 0 0 0 999 V2000
11150 0.5469 -0.3465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11151 -0.8810 -0.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11152 -0.8810 0.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11153 0.5469 0.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11154 -0.1628 -0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11155 -0.1628 0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11156 -1.5908 -0.7849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11157 -1.5908 0.8768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11158 -2.3090 0.4635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11159 -2.3090 -0.3465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11160 1.2609 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11161 1.2609 0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11162 1.9833 -0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11163 1.9833 0.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11164 0.5469 -1.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11165 1.2609 -1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11166 -1.5908 -1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11167 -3.0480 0.8476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11168 -1.5908 1.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11169 -3.0480 -0.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11170 2.7223 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11171 -3.1022 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11172 -2.3090 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11173 3.4113 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11174 4.1461 0.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11175 4.8601 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11176 0.5469 1.2819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11177 2 5 1 6 0 0 0
11178 3 2 1 0 0 0 0
11179 4 1 1 0 0 0 0
11180 5 1 1 0 0 0 0
11181 6 4 1 0 0 0 0
11182 7 2 1 0 0 0 0
11183 8 3 1 0 0 0 0
11184 9 8 1 0 0 0 0
11185 10 7 1 0 0 0 0
11186 11 1 1 0 0 0 0
11187 12 4 1 0 0 0 0
11188 13 11 1 0 0 0 0
11189 14 13 1 0 0 0 0
11190 1 15 1 1 0 0 0
11191 16 11 2 0 0 0 0
11192 7 17 1 1 0 0 0
11193 9 18 1 1 0 0 0
11194 8 19 1 6 0 0 0
11195 10 20 1 1 0 0 0
11196 14 21 1 6 0 0 0
11197 22 18 1 0 0 0 0
11198 23 17 1 0 0 0 0
11199 24 21 1 0 0 0 0
11200 25 24 1 0 0 0 0
11201 26 25 1 0 0 0 0
11202 4 27 1 1 0 0 0
11203 3 6 1 1 0 0 0
11204 12 14 1 0 0 0 0
11205 10 9 1 0 0 0 0
11206 M END
11207 > <Name>
11208 Trospectomycin
11209
11210 > <MolecularFormula>
11211 C17H30N2O7
11212
11213 > <MolecularWeight>
11214 374.43
11215
11216 > <ExactMass>
11217 374.2053
11218
11219 > <HeavyAtoms>
11220 26
11221
11222 > <Rings>
11223 3
11224
11225 > <AromaticRings>
11226 0
11227
11228 > <MolecularVolume>
11229 346.47
11230
11231 > <RotatableBonds>
11232 5
11233
11234 > <HydrogenBondDonors>
11235 5
11236
11237 > <HydrogenBondAcceptors>
11238 9
11239
11240 > <SLogP>
11241 0.82
11242
11243 > <SMR>
11244 94.82
11245
11246 > <TPSA>
11247 135.72
11248
11249 > <Fsp3Carbons>
11250 0.94
11251
11252 > <Sp3Carbons>
11253 16
11254
11255 > <MolecularComplexity>
11256 58
11257
11258 $$$$
11259 Daunorubicin
11260 NPC 12051113412D
11261
11262 38 42 0 0 0 0 999 V2000
11263 0.8503 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11264 0.8503 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11265 0.1358 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11266 1.5848 1.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11267 1.5848 0.1122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11268 0.1358 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11269 -0.5787 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11270 0.1664 2.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11271 2.2796 1.4004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11272 2.2796 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11273 1.6303 -0.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11274 -0.5787 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11275 0.1664 -0.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11276 -1.2931 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11277 2.7387 2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11278 3.0142 1.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11279 0.9171 -1.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11280 -1.2931 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11281 -2.0076 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11282 -1.2931 2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11283 3.5161 1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11284 2.4750 2.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11285 1.3420 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11286 0.0983 -1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11287 -2.0076 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11288 -1.2931 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11289 -2.7221 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11290 0.9605 -3.4724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11291 -0.3361 -2.7111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11292 -2.7221 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11293 -3.4365 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11294 0.0950 -3.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11295 1.3932 -4.1749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11296 -1.1611 -2.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11297 -3.4365 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11298 -2.7221 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11299 -0.3222 -4.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11300 -3.4365 -1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11301 1 2 1 0 0 0 0
11302 1 3 2 0 0 0 0
11303 1 4 1 0 0 0 0
11304 2 5 1 0 0 0 0
11305 2 6 2 0 0 0 0
11306 3 7 1 0 0 0 0
11307 3 8 1 0 0 0 0
11308 4 9 1 0 0 0 0
11309 5 10 1 0 0 0 0
11310 5 11 1 6 0 0 0
11311 6 12 1 0 0 0 0
11312 6 13 1 0 0 0 0
11313 7 14 1 0 0 0 0
11314 9 15 1 1 0 0 0
11315 9 16 1 6 0 0 0
11316 17 11 1 1 0 0 0
11317 12 18 1 0 0 0 0
11318 14 19 1 0 0 0 0
11319 14 20 2 0 0 0 0
11320 15 21 1 0 0 0 0
11321 15 22 2 0 0 0 0
11322 17 23 1 0 0 0 0
11323 17 24 1 0 0 0 0
11324 18 25 1 0 0 0 0
11325 18 26 2 0 0 0 0
11326 19 27 1 0 0 0 0
11327 23 28 1 0 0 0 0
11328 24 29 1 0 0 0 0
11329 25 30 1 0 0 0 0
11330 27 31 2 0 0 0 0
11331 28 32 1 0 0 0 0
11332 28 33 1 6 0 0 0
11333 29 34 1 6 0 0 0
11334 30 35 2 0 0 0 0
11335 30 36 1 0 0 0 0
11336 32 37 1 6 0 0 0
11337 36 38 1 0 0 0 0
11338 7 12 2 0 0 0 0
11339 9 10 1 0 0 0 0
11340 19 25 2 0 0 0 0
11341 29 32 1 0 0 0 0
11342 31 35 1 0 0 0 0
11343 M END
11344 > <Name>
11345 Daunorubicin
11346
11347 > <MolecularFormula>
11348 C27H29NO10
11349
11350 > <MolecularWeight>
11351 527.52
11352
11353 > <ExactMass>
11354 527.1791
11355
11356 > <HeavyAtoms>
11357 38
11358
11359 > <Rings>
11360 5
11361
11362 > <AromaticRings>
11363 2
11364
11365 > <MolecularVolume>
11366 467.20
11367
11368 > <RotatableBonds>
11369 4
11370
11371 > <HydrogenBondDonors>
11372 5
11373
11374 > <HydrogenBondAcceptors>
11375 11
11376
11377 > <SLogP>
11378 2.46
11379
11380 > <SMR>
11381 132.90
11382
11383 > <TPSA>
11384 187.91
11385
11386 > <Fsp3Carbons>
11387 0.44
11388
11389 > <Sp3Carbons>
11390 12
11391
11392 > <MolecularComplexity>
11393 63
11394
11395 $$$$
11396 Pantoprazole
11397 NPC 12051113412D
11398
11399 26 28 0 0 0 0 999 V2000
11400 -5.1659 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11401 -4.3409 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11402 -3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11403 -4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11404 -3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11405 -3.1034 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11406 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11407 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11408 -1.4534 -0.6979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11409 -1.8659 0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11410 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11411 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11412 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11413 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11414 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11415 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11416 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11417 2.7845 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11418 3.4990 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11419 4.2135 0.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11420 3.4990 -1.1104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11421 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11422 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11423 -3.1034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11424 -2.6909 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11425 -3.1034 -3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11426 1 2 1 0 0 0 0
11427 2 3 1 0 0 0 0
11428 3 4 2 0 0 0 0
11429 4 5 1 0 0 0 0
11430 5 6 2 0 0 0 0
11431 6 7 1 0 0 0 0
11432 7 8 1 0 0 0 0
11433 8 9 1 0 0 0 0
11434 9 10 2 0 0 0 0
11435 9 11 1 0 0 0 0
11436 11 12 2 0 0 0 0
11437 12 13 1 0 0 0 0
11438 13 14 2 0 0 0 0
11439 14 15 1 0 0 0 0
11440 11 15 1 0 0 0 0
11441 14 16 1 0 0 0 0
11442 16 17 2 0 0 0 0
11443 17 18 1 0 0 0 0
11444 18 19 1 0 0 0 0
11445 19 20 1 0 0 0 0
11446 19 21 1 0 0 0 0
11447 17 22 1 0 0 0 0
11448 22 23 2 0 0 0 0
11449 13 23 1 0 0 0 0
11450 7 24 2 0 0 0 0
11451 3 24 1 0 0 0 0
11452 24 25 1 0 0 0 0
11453 25 26 1 0 0 0 0
11454 M END
11455 > <Name>
11456 Pantoprazole
11457
11458 > <MolecularFormula>
11459 C16H15F2N3O4S
11460
11461 > <MolecularWeight>
11462 383.37
11463
11464 > <ExactMass>
11465 383.0751
11466
11467 > <HeavyAtoms>
11468 26
11469
11470 > <Rings>
11471 3
11472
11473 > <AromaticRings>
11474 3
11475
11476 > <MolecularVolume>
11477 295.91
11478
11479 > <RotatableBonds>
11480 7
11481
11482 > <HydrogenBondDonors>
11483 1
11484
11485 > <HydrogenBondAcceptors>
11486 7
11487
11488 > <SLogP>
11489 3.59
11490
11491 > <SMR>
11492 90.25
11493
11494 > <TPSA>
11495 86.33
11496
11497 > <Fsp3Carbons>
11498 0.25
11499
11500 > <Sp3Carbons>
11501 4
11502
11503 > <MolecularComplexity>
11504 76
11505
11506 $$$$
11507 Anagestone
11508 NPC 12051113412D
11509
11510 24 27 0 0 1 0 999 V2000
11511 0.6240 2.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11512 0.6240 1.7876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11513 -0.0904 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11514 -0.0904 0.5501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11515 -0.8049 0.1376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11516 -1.5895 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11517 -2.0745 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11518 -1.5895 -0.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11519 -1.6012 -1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11520 -2.0650 -1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11521 -1.7188 -2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11522 -2.8866 -1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11523 -0.8049 -0.6874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11524 -0.7462 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11525 -0.0904 -1.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11526 0.6240 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11527 0.6240 0.1376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11528 1.3385 0.5501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11529 1.3385 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11530 2.0530 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11531 2.7674 0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11532 2.7674 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11533 2.0530 1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11534 1.3385 1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11535 2 1 1 1 0 0 0
11536 2 3 1 0 0 0 0
11537 4 3 1 6 0 0 0
11538 4 5 1 0 0 0 0
11539 5 6 1 1 0 0 0
11540 6 7 1 0 0 0 0
11541 7 8 1 0 0 0 0
11542 8 9 1 6 0 0 0
11543 8 10 1 0 0 0 0
11544 10 11 1 0 0 0 0
11545 10 12 2 0 0 0 0
11546 8 13 1 0 0 0 0
11547 5 13 1 0 0 0 0
11548 13 14 1 1 0 0 0
11549 13 15 1 0 0 0 0
11550 15 16 1 0 0 0 0
11551 17 16 1 6 0 0 0
11552 4 17 1 0 0 0 0
11553 17 18 1 0 0 0 0
11554 18 19 1 6 0 0 0
11555 18 20 1 0 0 0 0
11556 20 21 1 0 0 0 0
11557 21 22 1 0 0 0 0
11558 22 23 1 0 0 0 0
11559 23 24 2 0 0 0 0
11560 2 24 1 0 0 0 0
11561 18 24 1 0 0 0 0
11562 M END
11563 > <Name>
11564 Anagestone
11565
11566 > <MolecularFormula>
11567 C22H34O2
11568
11569 > <MolecularWeight>
11570 330.50
11571
11572 > <ExactMass>
11573 330.2559
11574
11575 > <HeavyAtoms>
11576 24
11577
11578 > <Rings>
11579 4
11580
11581 > <AromaticRings>
11582 0
11583
11584 > <MolecularVolume>
11585 352.02
11586
11587 > <RotatableBonds>
11588 1
11589
11590 > <HydrogenBondDonors>
11591 1
11592
11593 > <HydrogenBondAcceptors>
11594 2
11595
11596 > <SLogP>
11597 5.19
11598
11599 > <SMR>
11600 97.01
11601
11602 > <TPSA>
11603 37.30
11604
11605 > <Fsp3Carbons>
11606 0.86
11607
11608 > <Sp3Carbons>
11609 19
11610
11611 > <MolecularComplexity>
11612 42
11613
11614 $$$$
11615 Desonide
11616 NPC 12051113412D
11617
11618 33 37 0 0 0 0 999 V2000
11619 3.1280 -5.7824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11620 2.4051 -6.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11621 3.8483 -6.1846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11622 3.9168 -5.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11623 2.4051 -7.0101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11624 1.6795 -5.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11625 2.4051 -5.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11626 3.8483 -7.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11627 4.6107 -5.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11628 4.9078 -4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11629 1.6795 -7.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11630 0.9645 -6.1846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11631 5.5782 -5.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11632 5.5782 -4.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11633 0.9645 -7.0101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11634 1.6795 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11635 0.3124 -5.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11636 0.2415 -7.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11637 0.9645 -8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11638 0.2415 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11639 -0.4840 -7.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11640 0.2415 -6.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11641 -0.4840 -8.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11642 -1.2070 -7.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11643 -1.2070 -8.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11644 -1.6776 -8.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11645 2.4051 -7.7199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11646 0.9645 -7.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11647 3.1226 -5.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11648 3.6658 -4.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11649 2.5756 -4.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11650 2.5698 -4.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11651 1.6795 -6.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11652 2 5 1 0 0 0 0
11653 2 6 1 0 0 0 0
11654 2 7 1 1 0 0 0
11655 3 8 1 0 0 0 0
11656 3 9 1 6 0 0 0
11657 4 10 1 0 0 0 0
11658 5 11 1 0 0 0 0
11659 6 12 1 0 0 0 0
11660 10 13 1 0 0 0 0
11661 10 14 1 0 0 0 0
11662 11 15 1 0 0 0 0
11663 11 16 1 0 0 0 0
11664 12 17 1 1 0 0 0
11665 15 18 1 0 0 0 0
11666 16 19 1 0 0 0 0
11667 18 20 1 0 0 0 0
11668 18 21 1 0 0 0 0
11669 18 22 1 1 0 0 0
11670 20 23 2 0 0 0 0
11671 21 24 2 0 0 0 0
11672 23 25 1 0 0 0 0
11673 25 26 2 0 0 0 0
11674 5 8 1 0 0 0 0
11675 9 10 1 0 0 0 0
11676 12 15 1 0 0 0 0
11677 19 20 1 0 0 0 0
11678 24 25 1 0 0 0 0
11679 5 27 1 6 0 0 0
11680 15 28 1 6 0 0 0
11681 1 29 1 1 0 0 0
11682 1 2 1 0 0 0 0
11683 29 30 2 0 0 0 0
11684 1 3 1 0 0 0 0
11685 29 31 1 0 0 0 0
11686 1 4 1 6 0 0 0
11687 31 32 1 0 0 0 0
11688 11 33 1 1 0 0 0
11689 M END
11690 > <Name>
11691 Desonide
11692
11693 > <MolecularFormula>
11694 C24H32O6
11695
11696 > <MolecularWeight>
11697 416.51
11698
11699 > <ExactMass>
11700 416.2199
11701
11702 > <HeavyAtoms>
11703 30
11704
11705 > <Rings>
11706 5
11707
11708 > <AromaticRings>
11709 0
11710
11711 > <MolecularVolume>
11712 404.14
11713
11714 > <RotatableBonds>
11715 2
11716
11717 > <HydrogenBondDonors>
11718 2
11719
11720 > <HydrogenBondAcceptors>
11721 6
11722
11723 > <SLogP>
11724 3.76
11725
11726 > <SMR>
11727 110.79
11728
11729 > <TPSA>
11730 97.20
11731
11732 > <Fsp3Carbons>
11733 0.75
11734
11735 > <Sp3Carbons>
11736 18
11737
11738 > <MolecularComplexity>
11739 52
11740
11741 $$$$
11742 Cicortonide
11743 NPC 12051113412D
11744
11745 42 46 0 0 0 0 999 V2000
11746 3.9927 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11747 4.7076 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11748 4.7076 -5.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11749 3.9927 -4.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11750 3.9949 -6.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11751 4.7056 -5.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11752 3.2801 -5.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11753 3.2786 -5.0488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11754 2.5683 -4.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11755 1.8549 -5.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11756 1.8522 -5.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11757 2.5670 -6.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11758 5.4225 -3.8056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11759 5.4231 -4.6374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11760 6.8491 -4.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11761 6.8485 -3.8075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11762 6.1329 -3.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11763 6.1305 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11764 6.5339 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11765 6.0930 -0.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11766 6.6255 -0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11767 7.2826 -0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11768 7.6901 -3.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11769 8.9088 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11770 7.1952 -2.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11771 1.1312 -6.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11772 0.4118 -5.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11773 -0.2995 -6.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11774 -1.0189 -5.8893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11775 3.9927 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11776 3.2773 -4.2173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11777 5.3860 -3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11778 3.2733 -3.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11779 4.6957 -4.2381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11780 5.4152 -5.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11781 3.9927 -5.4609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11782 7.9689 -2.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11783 8.4971 -2.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11784 5.2945 -2.1913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11785 6.3468 0.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11786 4.7039 -7.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11787 7.5629 -4.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11788 18 19 1 0 0 0 0
11789 19 20 1 0 0 0 0
11790 1 4 1 0 0 0 0
11791 20 21 1 0 0 0 0
11792 1 2 1 0 0 0 0
11793 21 22 1 0 0 0 0
11794 3 14 1 0 0 0 0
11795 16 23 1 6 0 0 0
11796 23 37 1 0 0 0 0
11797 7 12 1 0 0 0 0
11798 37 24 1 0 0 0 0
11799 8 9 1 0 0 0 0
11800 17 25 1 6 0 0 0
11801 9 10 1 0 0 0 0
11802 11 26 1 0 0 0 0
11803 10 11 1 0 0 0 0
11804 26 27 1 0 0 0 0
11805 11 12 2 0 0 0 0
11806 27 28 1 0 0 0 0
11807 13 14 1 0 0 0 0
11808 28 29 1 0 0 0 0
11809 3 6 1 0 0 0 0
11810 5 30 1 0 0 0 0
11811 4 8 1 0 0 0 0
11812 8 31 1 1 0 0 0
11813 7 5 2 0 0 0 0
11814 13 32 1 1 0 0 0
11815 5 6 1 0 0 0 0
11816 1 33 1 1 0 0 0
11817 7 8 1 0 0 0 0
11818 3 34 1 1 0 0 0
11819 15 16 1 0 0 0 0
11820 14 35 1 6 0 0 0
11821 16 17 1 0 0 0 0
11822 4 36 1 6 0 0 0
11823 17 13 1 0 0 0 0
11824 25 37 1 0 0 0 0
11825 14 15 1 0 0 0 0
11826 37 38 1 0 0 0 0
11827 13 2 1 0 0 0 0
11828 18 39 2 0 0 0 0
11829 17 18 1 1 0 0 0
11830 21 40 2 0 0 0 0
11831 3 4 1 0 0 0 0
11832 30 41 3 0 0 0 0
11833 16 42 1 1 0 0 0
11834 M END
11835 > <Name>
11836 Cicortonide
11837
11838 > <MolecularFormula>
11839 C29H37ClFNO7
11840
11841 > <MolecularWeight>
11842 566.06
11843
11844 > <ExactMass>
11845 565.2243
11846
11847 > <HeavyAtoms>
11848 39
11849
11850 > <Rings>
11851 5
11852
11853 > <AromaticRings>
11854 0
11855
11856 > <MolecularVolume>
11857 526.43
11858
11859 > <RotatableBonds>
11860 7
11861
11862 > <HydrogenBondDonors>
11863 1
11864
11865 > <HydrogenBondAcceptors>
11866 8
11867
11868 > <SLogP>
11869 6.57
11870
11871 > <SMR>
11872 141.96
11873
11874 > <TPSA>
11875 119.22
11876
11877 > <Fsp3Carbons>
11878 0.76
11879
11880 > <Sp3Carbons>
11881 22
11882
11883 > <MolecularComplexity>
11884 59
11885
11886 $$$$
11887 Loteprednol etabonate
11888 NPC 12051113412D
11889
11890 35 38 0 0 0 0 999 V2000
11891 3.5989 0.5087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11892 2.9348 0.2753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11893 4.0889 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11894 4.3222 0.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11895 3.4288 1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11896 2.9450 -0.5283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11897 2.2414 0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11898 2.8195 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11899 3.6922 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11900 5.1035 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11901 2.8229 1.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11902 4.1593 1.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11903 2.2781 -0.9591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11904 1.5276 0.2188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11905 5.8166 0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11906 5.1035 -0.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11907 2.9645 2.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11908 1.5276 -0.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11909 2.2849 -1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11910 0.7667 0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11911 6.5577 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11912 2.3081 3.2212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11913 0.8240 -1.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11914 1.5908 -2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11915 7.2716 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11916 0.8137 -1.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11917 0.0795 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11918 0.6717 -0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11919 0.1101 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11920 -0.6309 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11921 -0.6309 -1.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11922 -1.3611 -2.3364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11923 2.9450 -1.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11924 1.5276 -1.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11925 2.2781 -0.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11926 1 2 1 0 0 0 0
11927 1 3 1 0 0 0 0
11928 1 4 1 6 0 0 0
11929 1 5 1 1 0 0 0
11930 2 6 1 0 0 0 0
11931 7 2 1 0 0 0 0
11932 2 8 1 1 0 0 0
11933 3 9 1 0 0 0 0
11934 4 10 1 0 0 0 0
11935 5 11 1 0 0 0 0
11936 5 12 2 0 0 0 0
11937 6 13 1 0 0 0 0
11938 7 14 1 0 0 0 0
11939 10 15 1 0 0 0 0
11940 10 16 2 0 0 0 0
11941 11 17 1 0 0 0 0
11942 13 18 1 0 0 0 0
11943 13 19 1 0 0 0 0
11944 14 20 1 1 0 0 0
11945 15 21 1 0 0 0 0
11946 17 22 1 0 0 0 0
11947 18 23 1 0 0 0 0
11948 19 24 1 0 0 0 0
11949 21 25 1 0 0 0 0
11950 23 26 1 0 0 0 0
11951 23 27 1 0 0 0 0
11952 23 28 1 1 0 0 0
11953 26 29 2 0 0 0 0
11954 27 30 2 0 0 0 0
11955 29 31 1 0 0 0 0
11956 31 32 2 0 0 0 0
11957 6 9 1 0 0 0 0
11958 14 18 1 0 0 0 0
11959 24 26 1 0 0 0 0
11960 30 31 1 0 0 0 0
11961 6 33 1 6 0 0 0
11962 18 34 1 6 0 0 0
11963 13 35 1 1 0 0 0
11964 M END
11965 > <Name>
11966 Loteprednol etabonate
11967
11968 > <MolecularFormula>
11969 C24H31ClO7
11970
11971 > <MolecularWeight>
11972 466.95
11973
11974 > <ExactMass>
11975 466.1758
11976
11977 > <HeavyAtoms>
11978 32
11979
11980 > <Rings>
11981 4
11982
11983 > <AromaticRings>
11984 0
11985
11986 > <MolecularVolume>
11987 437.86
11988
11989 > <RotatableBonds>
11990 7
11991
11992 > <HydrogenBondDonors>
11993 1
11994
11995 > <HydrogenBondAcceptors>
11996 7
11997
11998 > <SLogP>
11999 4.77
12000
12001 > <SMR>
12002 117.17
12003
12004 > <TPSA>
12005 99.13
12006
12007 > <Fsp3Carbons>
12008 0.71
12009
12010 > <Sp3Carbons>
12011 17
12012
12013 > <MolecularComplexity>
12014 51
12015
12016 $$$$
12017 Dexverapamil
12018 NPC 12051113412D
12019
12020 33 34 0 0 0 0 999 V2000
12021 -2.3710 -2.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12022 -1.6572 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12023 -0.9392 -2.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12024 -0.2259 -2.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12025 -0.2301 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12026 -0.9535 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12027 -1.6638 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12028 -0.9475 -3.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12029 -1.6655 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12030 0.4759 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12031 1.1938 -1.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12032 1.9034 -1.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12033 2.6214 -1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12034 3.3310 -1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12035 4.0490 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12036 4.7585 -1.2815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12037 5.4765 -1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12038 1.8992 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12039 4.7543 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12040 4.0364 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12041 5.4681 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12042 5.4723 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12043 5.4820 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12044 6.1991 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12045 6.9098 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12046 6.8988 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12047 6.1811 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12048 6.1861 -0.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12049 6.1944 -3.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12050 6.9082 -4.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12051 7.6220 -2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12052 7.6179 -3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12053 -2.3751 -3.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12054 3 8 1 0 0 0 0
12055 16 17 1 0 0 0 0
12056 12 18 1 0 0 0 0
12057 8 9 1 0 0 0 0
12058 16 19 1 0 0 0 0
12059 4 5 2 0 0 0 0
12060 19 20 1 0 0 0 0
12061 5 10 1 0 0 0 0
12062 19 21 1 0 0 0 0
12063 2 3 2 0 0 0 0
12064 16 22 1 6 0 0 0
12065 10 11 1 0 0 0 0
12066 17 23 2 0 0 0 0
12067 5 6 1 0 0 0 0
12068 23 24 1 0 0 0 0
12069 11 12 1 0 0 0 0
12070 24 25 2 0 0 0 0
12071 1 2 1 0 0 0 0
12072 25 26 1 0 0 0 0
12073 12 13 1 0 0 0 0
12074 26 27 2 0 0 0 0
12075 27 17 1 0 0 0 0
12076 6 7 2 0 0 0 0
12077 22 28 3 0 0 0 0
12078 13 14 1 0 0 0 0
12079 24 29 1 0 0 0 0
12080 7 2 1 0 0 0 0
12081 29 30 1 0 0 0 0
12082 14 15 1 0 0 0 0
12083 25 31 1 0 0 0 0
12084 3 4 1 0 0 0 0
12085 31 32 1 0 0 0 0
12086 15 16 1 0 0 0 0
12087 1 33 1 0 0 0 0
12088 M END
12089 > <Name>
12090 Dexverapamil
12091
12092 > <MolecularFormula>
12093 C27H38N2O4
12094
12095 > <MolecularWeight>
12096 454.60
12097
12098 > <ExactMass>
12099 454.2832
12100
12101 > <HeavyAtoms>
12102 33
12103
12104 > <Rings>
12105 2
12106
12107 > <AromaticRings>
12108 2
12109
12110 > <MolecularVolume>
12111 465.18
12112
12113 > <RotatableBonds>
12114 13
12115
12116 > <HydrogenBondDonors>
12117 0
12118
12119 > <HydrogenBondAcceptors>
12120 6
12121
12122 > <SLogP>
12123 5.66
12124
12125 > <SMR>
12126 132.64
12127
12128 > <TPSA>
12129 63.95
12130
12131 > <Fsp3Carbons>
12132 0.52
12133
12134 > <Sp3Carbons>
12135 14
12136
12137 > <MolecularComplexity>
12138 49
12139
12140 $$$$