Mercurial > repos > deepakjadmin > mayatool3_test2

comparison data/Sample2.sdf @ 0:4816e4a8ae95 draft default tip

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author deepakjadmin
date Wed, 20 Jan 2016 09:23:18 -0500
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-1:000000000000 0:4816e4a8ae95
1 Fluprednidene
2 NPC 12051113412D
3
4 30 33 0 0 0 0 999 V2000
5 6.9176 -5.9788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6 5.4770 -6.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7 4.7567 -7.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8 6.9192 -6.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9 7.6933 -5.7303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10 6.1989 -7.2061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11 8.1919 -6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 4.7584 -8.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 5.4754 -5.9585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14 6.1956 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 7.7076 -7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 4.0348 -6.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 4.0381 -8.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 8.3250 -4.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 6.2006 -8.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 3.3145 -7.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 3.3162 -7.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 5.4803 -8.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23 9.0169 -6.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24 5.4760 -7.7798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
25 8.0128 -3.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26 2.5938 -8.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27 8.8569 -5.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28 6.8863 -5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 4.7853 -5.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30 4.7226 -6.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31 9.2318 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 9.8594 -4.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33 6.1948 -6.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34 6.9143 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35 3 2 1 0 0 0 0
36 4 1 1 0 0 0 0
37 5 1 1 0 0 0 0
38 6 4 1 0 0 0 0
39 7 5 1 0 0 0 0
40 8 3 1 0 0 0 0
41 9 10 1 0 0 0 0
42 10 1 1 0 0 0 0
43 11 4 1 0 0 0 0
44 12 3 1 0 0 0 0
45 13 8 2 0 0 0 0
46 5 14 1 1 0 0 0
47 15 6 1 0 0 0 0
48 16 12 2 0 0 0 0
49 17 13 1 0 0 0 0
50 18 15 1 0 0 0 0
51 19 7 2 0 0 0 0
52 2 20 1 6 0 0 0
53 21 14 2 0 0 0 0
54 22 17 2 0 0 0 0
55 5 23 1 6 0 0 0
56 1 24 1 1 0 0 0
57 9 25 1 1 0 0 0
58 3 26 1 1 0 0 0
59 27 14 1 0 0 0 0
60 28 27 1 0 0 0 0
61 7 11 1 0 0 0 0
62 6 2 1 0 0 0 0
63 18 8 1 0 0 0 0
64 17 16 1 0 0 0 0
65 6 29 1 1 0 0 0
66 2 9 1 0 0 0 0
67 4 30 1 6 0 0 0
68 M END
69 > <Name>
70 Fluprednidene
71
72 > <MolecularFormula>
73 C22H27FO5
74
75 > <MolecularWeight>
76 390.45
77
78 > <ExactMass>
79 390.1843
80
81 > <HeavyAtoms>
82 28
83
84 > <Rings>
85 4
86
87 > <AromaticRings>
88 0
89
90 > <MolecularVolume>
91 376.54
92
93 > <RotatableBonds>
94 2
95
96 > <HydrogenBondDonors>
97 3
98
99 > <HydrogenBondAcceptors>
100 5
101
102 > <SLogP>
103 2.96
104
105 > <SMR>
106 101.95
107
108 > <TPSA>
109 94.83
110
111 > <Fsp3Carbons>
112 0.64
113
114 > <Sp3Carbons>
115 14
116
117 > <MolecularComplexity>
118 53
119
120 $$$$
121 Mitiglinide
122 NPC 12051113412D
123
124 23 25 0 0 1 0 999 V2000
125 4.3729 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
126 3.6584 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
127 2.9440 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
128 3.6584 -2.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
129 2.9440 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
130 2.2295 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
131 2.2295 -3.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
132 1.5150 -2.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
133 0.7614 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
134 0.2093 -1.7426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
135 -0.6157 -1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
136 -1.0282 -1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
137 -0.6157 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
138 0.2093 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
139 0.6218 -1.0282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
140 1.4288 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
141 4.3729 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
142 5.0874 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
143 5.8019 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
144 6.5163 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
145 6.5163 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
146 5.8019 -3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
147 5.0874 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
148 1 2 1 0 0 0 0
149 2 3 2 0 0 0 0
150 2 4 1 0 0 0 0
151 4 5 1 0 0 0 0
152 5 6 1 0 0 0 0
153 6 7 2 0 0 0 0
154 6 8 1 0 0 0 0
155 8 9 1 0 0 0 0
156 10 9 1 1 0 0 0
157 10 11 1 0 0 0 0
158 11 12 1 0 0 0 0
159 12 13 1 0 0 0 0
160 13 14 1 0 0 0 0
161 14 15 1 0 0 0 0
162 10 15 1 0 0 0 0
163 15 16 1 1 0 0 0
164 8 16 1 0 0 0 0
165 4 17 1 6 0 0 0
166 17 18 1 0 0 0 0
167 18 19 2 0 0 0 0
168 19 20 1 0 0 0 0
169 20 21 2 0 0 0 0
170 21 22 1 0 0 0 0
171 22 23 2 0 0 0 0
172 18 23 1 0 0 0 0
173 M END
174 > <Name>
175 Mitiglinide
176
177 > <MolecularFormula>
178 C19H25NO3
179
180 > <MolecularWeight>
181 315.41
182
183 > <ExactMass>
184 315.1834
185
186 > <HeavyAtoms>
187 23
188
189 > <Rings>
190 3
191
192 > <AromaticRings>
193 1
194
195 > <MolecularVolume>
196 313.45
197
198 > <RotatableBonds>
199 5
200
201 > <HydrogenBondDonors>
202 1
203
204 > <HydrogenBondAcceptors>
205 4
206
207 > <SLogP>
208 3.54
209
210 > <SMR>
211 88.90
212
213 > <TPSA>
214 57.61
215
216 > <Fsp3Carbons>
217 0.58
218
219 > <Sp3Carbons>
220 11
221
222 > <MolecularComplexity>
223 50
224
225 $$$$
226 Flurandrenolide
227 NPC 12051113412D
228
229 36 40 0 0 0 0 999 V2000
230 1.3794 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
231 0.4645 0.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
232 1.7323 -0.1512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
233 2.1104 1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
234 1.2803 1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
235 0.4501 -0.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
236 -0.2124 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
237 0.3493 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
238 1.1381 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
239 2.5390 0.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
240 2.9532 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
241 2.0402 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
242 0.3115 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
243 -0.2268 -0.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
244 -0.9435 0.4213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
245 3.5186 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
246 3.2593 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
247 2.8469 2.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
248 -0.9435 -0.3998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
249 -0.2124 -1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
250 -1.5989 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
251 -1.6494 -0.8175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
252 -0.9076 -2.0276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
253 -1.6494 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
254 -2.3698 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
255 -1.6982 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
256 -1.3757 -2.8271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
257 -2.3338 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
258 -3.0721 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
259 -3.0721 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260 -3.7706 -2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
261 2.2112 -0.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
262 0.6555 -1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
263 -0.2954 0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
264 -0.9832 -1.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
265 -0.1873 -2.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
266 1 2 1 0 0 0 0
267 1 3 1 0 0 0 0
268 1 4 1 6 0 0 0
269 1 5 1 1 0 0 0
270 2 6 1 0 0 0 0
271 2 7 1 0 0 0 0
272 2 8 1 1 0 0 0
273 3 9 1 0 0 0 0
274 3 10 1 6 0 0 0
275 4 11 1 0 0 0 0
276 5 12 1 0 0 0 0
277 5 13 2 0 0 0 0
278 6 14 1 0 0 0 0
279 7 15 1 0 0 0 0
280 11 16 1 0 0 0 0
281 11 17 1 0 0 0 0
282 12 18 1 0 0 0 0
283 14 19 1 0 0 0 0
284 14 20 1 0 0 0 0
285 15 21 1 1 0 0 0
286 19 22 1 0 0 0 0
287 20 23 1 0 0 0 0
288 22 24 1 0 0 0 0
289 22 25 1 0 0 0 0
290 22 26 1 1 0 0 0
291 23 27 1 6 0 0 0
292 24 28 2 0 0 0 0
293 25 29 1 0 0 0 0
294 28 30 1 0 0 0 0
295 30 31 2 0 0 0 0
296 6 9 1 0 0 0 0
297 10 11 1 0 0 0 0
298 15 19 1 0 0 0 0
299 23 24 1 0 0 0 0
300 29 30 1 0 0 0 0
301 3 32 1 1 0 0 0
302 6 33 1 6 0 0 0
303 14 34 1 1 0 0 0
304 19 35 1 6 0 0 0
305 23 36 1 1 0 0 0
306 M END
307 > <Name>
308 Flurandrenolide
309
310 > <MolecularFormula>
311 C24H33FO6
312
313 > <MolecularWeight>
314 436.51
315
316 > <ExactMass>
317 436.2261
318
319 > <HeavyAtoms>
320 31
321
322 > <Rings>
323 5
324
325 > <AromaticRings>
326 0
327
328 > <MolecularVolume>
329 412.85
330
331 > <RotatableBonds>
332 2
333
334 > <HydrogenBondDonors>
335 2
336
337 > <HydrogenBondAcceptors>
338 6
339
340 > <SLogP>
341 4.22
342
343 > <SMR>
344 111.67
345
346 > <TPSA>
347 97.20
348
349 > <Fsp3Carbons>
350 0.83
351
352 > <Sp3Carbons>
353 20
354
355 > <MolecularComplexity>
356 56
357
358 $$$$
359 Tipifarnib
360 NPC 12051113412D
361
362 34 38 0 0 0 0 999 V2000
363 5.4994 -1.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
364 5.9119 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
365 5.4994 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
366 4.6744 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
367 4.2619 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
368 3.4369 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
369 3.0244 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
370 3.4369 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
371 4.2619 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372 4.6744 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
373 6.7369 -1.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
374 5.9119 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
375 4.2619 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376 4.6744 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
377 4.2619 -4.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
378 3.4369 -4.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
379 3.0244 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
380 3.4369 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
381 4.6744 -5.3376 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
382 2.1995 -1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
383 1.7870 -3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
384 2.6119 -3.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
385 2.8668 -2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
386 2.1995 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
387 1.5320 -2.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
388 0.7474 -2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 2.1995 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 2.9139 0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 2.9139 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 2.1995 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 1.4849 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 1.4849 0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 2.1995 2.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
396 1.3744 -1.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
397 1 2 1 0 0 0 0
398 2 3 1 0 0 0 0
399 3 4 2 0 0 0 0
400 4 5 1 0 0 0 0
401 5 6 1 0 0 0 0
402 6 7 2 0 0 0 0
403 7 8 1 0 0 0 0
404 8 9 2 0 0 0 0
405 9 10 1 0 0 0 0
406 1 10 1 0 0 0 0
407 5 10 2 0 0 0 0
408 2 11 2 0 0 0 0
409 1 12 1 0 0 0 0
410 13 14 1 0 0 0 0
411 14 15 2 0 0 0 0
412 15 16 1 0 0 0 0
413 16 17 2 0 0 0 0
414 17 18 1 0 0 0 0
415 13 18 2 0 0 0 0
416 15 19 1 0 0 0 0
417 4 13 1 0 0 0 0
418 21 22 2 0 0 0 0
419 22 23 1 0 0 0 0
420 23 24 2 0 0 0 0
421 24 25 1 0 0 0 0
422 21 25 1 0 0 0 0
423 25 26 1 0 0 0 0
424 20 24 1 0 0 0 0
425 27 28 1 0 0 0 0
426 28 29 2 0 0 0 0
427 29 30 1 0 0 0 0
428 30 31 2 0 0 0 0
429 31 32 1 0 0 0 0
430 27 32 2 0 0 0 0
431 30 33 1 0 0 0 0
432 20 27 1 0 0 0 0
433 20 34 1 6 0 0 0
434 7 20 1 0 0 0 0
435 M END
436 > <Name>
437 Tipifarnib
438
439 > <MolecularFormula>
440 C27H22Cl2N4O
441
442 > <MolecularWeight>
443 489.40
444
445 > <ExactMass>
446 488.1171
447
448 > <HeavyAtoms>
449 34
450
451 > <Rings>
452 5
453
454 > <AromaticRings>
455 5
456
457 > <MolecularVolume>
458 408.25
459
460 > <RotatableBonds>
461 4
462
463 > <HydrogenBondDonors>
464 1
465
466 > <HydrogenBondAcceptors>
467 5
468
469 > <SLogP>
470 6.40
471
472 > <SMR>
473 138.47
474
475 > <TPSA>
476 65.84
477
478 > <Fsp3Carbons>
479 0.11
480
481 > <Sp3Carbons>
482 3
483
484 > <MolecularComplexity>
485 64
486
487 $$$$
488 Roxifiban
489 NPC 12051113412D
490
491 34 35 0 0 0 0 999 V2000
492 4.6972 1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
493 5.5371 0.3646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
494 4.7835 0.7002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
495 4.1160 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
496 5.3647 2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
497 3.9436 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
498 6.2046 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
499 6.9582 0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
500 6.1183 1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
501 6.7858 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
502 7.5394 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
503 8.2069 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
504 8.9606 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
505 3.3624 0.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
506 2.6949 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
507 2.7811 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
508 1.9413 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
509 1.2738 -0.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
510 0.4892 -1.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
511 0.0042 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
512 0.4892 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
513 1.2738 -0.0835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
514 -0.8208 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
515 -1.2333 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
516 -2.0583 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
517 -2.4708 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
518 -2.0583 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
519 -1.2333 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
520 -3.2958 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
521 -3.7083 -1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
522 -3.7083 0.2185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
523 3.2761 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
524 1.2738 0.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
525 4.7835 -0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
526 3 2 1 1 0 0 0
527 1 3 1 0 0 0 0
528 3 4 1 0 0 0 0
529 1 5 2 0 0 0 0
530 1 6 1 0 0 0 0
531 7 8 2 0 0 0 0
532 10 11 1 0 0 0 0
533 11 12 1 0 0 0 0
534 12 13 1 0 0 0 0
535 9 10 1 0 0 0 0
536 7 9 1 0 0 0 0
537 2 7 1 0 0 0 0
538 15 16 2 0 0 0 0
539 15 17 1 0 0 0 0
540 18 19 1 0 0 0 0
541 19 20 2 0 0 0 0
542 20 21 1 0 0 0 0
543 21 22 1 0 0 0 0
544 18 22 1 0 0 0 0
545 23 24 1 0 0 0 0
546 24 25 2 0 0 0 0
547 25 26 1 0 0 0 0
548 26 27 2 0 0 0 0
549 27 28 1 0 0 0 0
550 23 28 2 0 0 0 0
551 29 30 2 0 0 0 0
552 29 31 1 0 0 0 0
553 26 29 1 0 0 0 0
554 20 23 1 0 0 0 0
555 22 17 1 6 0 0 0
556 14 15 1 0 0 0 0
557 4 14 1 0 0 0 0
558 6 32 1 0 0 0 0
559 22 33 1 1 0 0 0
560 3 34 1 6 0 0 0
561 M END
562 > <Name>
563 Roxifiban
564
565 > <MolecularFormula>
566 C21H29N5O6
567
568 > <MolecularWeight>
569 447.48
570
571 > <ExactMass>
572 447.2118
573
574 > <HeavyAtoms>
575 32
576
577 > <Rings>
578 2
579
580 > <AromaticRings>
581 1
582
583 > <MolecularVolume>
584 422.86
585
586 > <RotatableBonds>
587 14
588
589 > <HydrogenBondDonors>
590 4
591
592 > <HydrogenBondAcceptors>
593 11
594
595 > <SLogP>
596 2.18
597
598 > <SMR>
599 118.31
600
601 > <TPSA>
602 167.26
603
604 > <Fsp3Carbons>
605 0.48
606
607 > <Sp3Carbons>
608 10
609
610 > <MolecularComplexity>
611 78
612
613 $$$$
614 Salazosulfadimidine
615 NPC 12051113412D
616
617 30 32 0 0 0 0 999 V2000
618 0.9050 -5.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
619 0.9050 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
620 1.6195 -4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
621 1.6195 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
622 2.3339 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
623 0.9050 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
624 0.1905 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
625 -0.5239 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
626 -0.5239 -2.0075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
627 -1.3489 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
628 0.3011 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
629 -0.5239 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
630 0.1905 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
631 0.1905 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
632 -0.5239 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
633 -1.2384 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
634 -1.2384 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
635 -0.5239 1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
636 0.1905 1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
637 0.1905 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
638 0.9050 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
639 0.9050 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
640 0.1905 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
641 0.1905 5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
642 -0.5239 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
643 -0.5239 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
644 -1.2384 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
645 -1.9529 3.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
646 -1.2384 5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
647 0.1905 -4.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
648 1 2 1 0 0 0 0
649 2 3 1 0 0 0 0
650 3 4 2 0 0 0 0
651 4 5 1 0 0 0 0
652 4 6 1 0 0 0 0
653 6 7 2 0 0 0 0
654 7 8 1 0 0 0 0
655 8 9 1 0 0 0 0
656 9 10 2 0 0 0 0
657 9 11 2 0 0 0 0
658 9 12 1 0 0 0 0
659 12 13 1 0 0 0 0
660 13 14 2 0 0 0 0
661 14 15 1 0 0 0 0
662 15 16 2 0 0 0 0
663 16 17 1 0 0 0 0
664 12 17 2 0 0 0 0
665 18 15 1 0 0 0 0
666 18 19 2 0 0 0 0
667 19 20 1 0 0 0 0
668 20 21 1 0 0 0 0
669 21 22 2 0 0 0 0
670 22 23 1 0 0 0 0
671 23 24 1 0 0 0 0
672 23 25 2 0 0 0 0
673 25 26 1 0 0 0 0
674 20 26 2 0 0 0 0
675 25 27 1 0 0 0 0
676 27 28 1 0 0 0 0
677 27 29 2 0 0 0 0
678 7 30 1 0 0 0 0
679 2 30 2 0 0 0 0
680 M END
681 > <Name>
682 Salazosulfadimidine
683
684 > <MolecularFormula>
685 C19H17N5O5S
686
687 > <MolecularWeight>
688 427.43
689
690 > <ExactMass>
691 427.0950
692
693 > <HeavyAtoms>
694 30
695
696 > <Rings>
697 3
698
699 > <AromaticRings>
700 3
701
702 > <MolecularVolume>
703 355.90
704
705 > <RotatableBonds>
706 5
707
708 > <HydrogenBondDonors>
709 3
710
711 > <HydrogenBondAcceptors>
712 10
713
714 > <SLogP>
715 4.79
716
717 > <SMR>
718 108.04
719
720 > <TPSA>
721 154.20
722
723 > <Fsp3Carbons>
724 0.11
725
726 > <Sp3Carbons>
727 2
728
729 > <MolecularComplexity>
730 76
731
732 $$$$
733 Triamcinolone benetonide
734 NPC 12051113412D
735
736 47 52 0 0 0 0 999 V2000
737 7.6155 -4.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
738 6.8309 -4.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
739 8.1004 -4.8493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
740 8.2906 -3.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
741 7.6085 -3.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
742 6.8309 -5.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
743 6.1129 -4.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
744 6.8309 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
745 8.8324 -4.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
746 9.1195 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
747 6.8450 -2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
748 8.2985 -2.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
749 6.1129 -5.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
750 5.3563 -4.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
751 9.7300 -3.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
752 9.2743 -2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
753 6.8399 -2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
754 5.3563 -5.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
755 6.1129 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
756 4.7189 -3.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
757 4.5963 -5.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
758 5.3528 -6.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
759 5.3563 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
760 4.5963 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
761 3.8398 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
762 4.5963 -5.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
763 3.8398 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
764 3.1042 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
765 3.1042 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
766 2.5298 -6.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
767 6.8239 -6.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
768 6.1094 -4.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
769 6.8327 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
770 7.5015 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
771 8.1701 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
772 8.8388 -0.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
773 9.5075 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
774 10.1762 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
775 6.1630 -0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
776 7.5015 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
777 9.5075 -2.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
778 10.8436 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
779 11.5119 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
780 11.5131 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
781 10.8405 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
782 10.1751 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
783 7.6155 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
784 7 14 1 0 0 0 0
785 10 15 1 0 0 0 0
786 10 16 1 0 0 0 0
787 11 17 1 0 0 0 0
788 13 18 1 0 0 0 0
789 13 19 1 0 0 0 0
790 14 20 1 1 0 0 0
791 18 21 1 0 0 0 0
792 18 22 1 6 0 0 0
793 19 23 1 0 0 0 0
794 21 24 1 0 0 0 0
795 21 25 1 0 0 0 0
796 21 26 1 1 0 0 0
797 24 27 2 0 0 0 0
798 25 28 2 0 0 0 0
799 27 29 1 0 0 0 0
800 29 30 2 0 0 0 0
801 9 10 1 0 0 0 0
802 14 18 1 0 0 0 0
803 23 24 1 0 0 0 0
804 28 29 1 0 0 0 0
805 6 31 1 6 0 0 0
806 13 32 1 1 0 0 0
807 17 33 1 0 0 0 0
808 33 34 1 0 0 0 0
809 34 35 1 0 0 0 0
810 1 4 1 6 0 0 0
811 35 36 1 0 0 0 0
812 1 5 1 1 0 0 0
813 36 37 1 0 0 0 0
814 37 38 1 0 0 0 0
815 2 7 1 0 0 0 0
816 33 39 2 0 0 0 0
817 2 8 1 1 0 0 0
818 34 40 1 0 0 0 0
819 37 41 2 0 0 0 0
820 3 9 1 6 0 0 0
821 38 42 1 0 0 0 0
822 4 10 1 0 0 0 0
823 42 43 2 0 0 0 0
824 5 11 1 0 0 0 0
825 43 44 1 0 0 0 0
826 5 12 2 0 0 0 0
827 44 45 2 0 0 0 0
828 6 13 1 0 0 0 0
829 45 46 1 0 0 0 0
830 46 38 2 0 0 0 0
831 1 2 1 0 0 0 0
832 2 6 1 0 0 0 0
833 6 47 1 0 0 0 0
834 47 3 1 0 0 0 0
835 1 3 1 0 0 0 0
836 M END
837 > <Name>
838 Triamcinolone benetonide
839
840 > <MolecularFormula>
841 C35H42FNO8
842
843 > <MolecularWeight>
844 623.71
845
846 > <ExactMass>
847 623.2894
848
849 > <HeavyAtoms>
850 45
851
852 > <Rings>
853 6
854
855 > <AromaticRings>
856 1
857
858 > <MolecularVolume>
859 592.63
860
861 > <RotatableBonds>
862 8
863
864 > <HydrogenBondDonors>
865 2
866
867 > <HydrogenBondAcceptors>
868 9
869
870 > <SLogP>
871 6.04
872
873 > <SMR>
874 163.95
875
876 > <TPSA>
877 132.37
878
879 > <Fsp3Carbons>
880 0.60
881
882 > <Sp3Carbons>
883 21
884
885 > <MolecularComplexity>
886 70
887
888 $$$$
889 Cinoctramide
890 NPC 12051113412D
891
892 24 25 0 0 0 0 999 V2000
893 4.9630 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
894 4.8553 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
895 5.3575 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
896 6.1755 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
897 6.8300 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
898 6.9377 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
899 6.4355 -0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
900 5.6175 -0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
901 4.2485 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
902 3.5340 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
903 2.8196 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
904 2.1050 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905 1.3906 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
906 0.6761 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
907 0.6761 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
908 1.3906 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
909 2.1050 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
910 4.2485 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
911 1.3906 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
912 2.1050 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
913 -0.0384 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
914 -0.7529 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
915 -0.0384 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
916 -0.0384 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
917 1 2 1 0 0 0 0
918 2 3 1 0 0 0 0
919 3 4 1 0 0 0 0
920 4 5 1 0 0 0 0
921 5 6 1 0 0 0 0
922 6 7 1 0 0 0 0
923 7 8 1 0 0 0 0
924 1 8 1 0 0 0 0
925 9 10 1 0 0 0 0
926 10 11 2 0 0 0 0
927 11 12 1 0 0 0 0
928 12 13 1 0 0 0 0
929 13 14 2 0 0 0 0
930 14 15 1 0 0 0 0
931 15 16 2 0 0 0 0
932 16 17 1 0 0 0 0
933 12 17 2 0 0 0 0
934 9 18 2 0 0 0 0
935 19 20 1 0 0 0 0
936 16 19 1 0 0 0 0
937 21 22 1 0 0 0 0
938 15 21 1 0 0 0 0
939 23 24 1 0 0 0 0
940 14 23 1 0 0 0 0
941 1 9 1 0 0 0 0
942 M END
943 > <Name>
944 Cinoctramide
945
946 > <MolecularFormula>
947 C19H27NO4
948
949 > <MolecularWeight>
950 333.42
951
952 > <ExactMass>
953 333.1940
954
955 > <HeavyAtoms>
956 24
957
958 > <Rings>
959 2
960
961 > <AromaticRings>
962 1
963
964 > <MolecularVolume>
965 334.60
966
967 > <RotatableBonds>
968 5
969
970 > <HydrogenBondDonors>
971 0
972
973 > <HydrogenBondAcceptors>
974 5
975
976 > <SLogP>
977 4.09
978
979 > <SMR>
980 95.78
981
982 > <TPSA>
983 48.00
984
985 > <Fsp3Carbons>
986 0.53
987
988 > <Sp3Carbons>
989 10
990
991 > <MolecularComplexity>
992 52
993
994 $$$$
995 Granisetron
996 NPC 12051113412D
997
998 23 26 0 0 1 0 999 V2000
999 -2.4204 -4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1000 -2.1318 -3.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1001 -1.3369 -3.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1002 -1.3013 -2.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1003 -0.6135 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1004 -0.6643 -1.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1005 0.1249 -2.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1006 0.8127 -2.0914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1007 1.6290 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1008 1.5820 -0.9250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1009 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1010 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011 0.2444 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012 1.1634 -0.5574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1013 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1014 1.7132 -0.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1015 2.1310 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1016 -2.0742 -2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1017 -2.5875 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 -3.4035 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1019 -3.7062 -2.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 -3.1929 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 -2.3769 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 1 2 1 0 0 0 0
1023 2 3 1 0 0 0 0
1024 3 4 2 0 0 0 0
1025 4 5 1 0 0 0 0
1026 5 6 2 0 0 0 0
1027 5 7 1 0 0 0 0
1028 8 7 1 1 0 0 0
1029 8 9 1 0 0 0 0
1030 10 9 1 6 0 0 0
1031 10 11 1 0 0 0 0
1032 11 12 1 0 0 0 0
1033 12 13 1 0 0 0 0
1034 13 14 1 0 0 0 0
1035 14 15 1 1 0 0 0
1036 8 15 1 0 0 0 0
1037 14 16 1 0 0 0 0
1038 10 16 1 0 0 0 0
1039 16 17 1 0 0 0 0
1040 4 18 1 0 0 0 0
1041 18 19 2 0 0 0 0
1042 2 19 1 0 0 0 0
1043 19 20 1 0 0 0 0
1044 20 21 2 0 0 0 0
1045 21 22 1 0 0 0 0
1046 22 23 2 0 0 0 0
1047 18 23 1 0 0 0 0
1048 M END
1049 > <Name>
1050 Granisetron
1051
1052 > <MolecularFormula>
1053 C18H24N4O
1054
1055 > <MolecularWeight>
1056 312.41
1057
1058 > <ExactMass>
1059 312.1950
1060
1061 > <HeavyAtoms>
1062 23
1063
1064 > <Rings>
1065 4
1066
1067 > <AromaticRings>
1068 2
1069
1070 > <MolecularVolume>
1071 288.31
1072
1073 > <RotatableBonds>
1074 2
1075
1076 > <HydrogenBondDonors>
1077 1
1078
1079 > <HydrogenBondAcceptors>
1080 5
1081
1082 > <SLogP>
1083 3.18
1084
1085 > <SMR>
1086 91.93
1087
1088 > <TPSA>
1089 50.16
1090
1091 > <Fsp3Carbons>
1092 0.56
1093
1094 > <Sp3Carbons>
1095 10
1096
1097 > <MolecularComplexity>
1098 67
1099
1100 $$$$
1101 Pirazmonam
1102 NPC 12051113412D
1103
1104 46 49 0 0 0 0 999 V2000
1105 13.7378 -14.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1106 13.3294 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1107 14.0462 -15.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1108 14.5616 -14.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1109 13.3294 -13.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1110 12.9141 -15.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1111 12.6126 -14.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1112 11.8958 -15.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1113 11.1861 -14.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1114 10.4693 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1115 10.4693 -16.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1116 9.7525 -14.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1117 8.0399 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1118 8.2487 -14.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1119 9.0428 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1120 8.8339 -15.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1121 7.8332 -14.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1122 7.3161 -16.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1123 7.3161 -17.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1124 6.6062 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1125 5.8965 -16.1801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1126 6.3050 -16.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1127 5.4812 -15.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1128 4.4259 -16.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1129 3.8786 -16.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1130 4.2870 -17.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 5.0927 -17.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1132 5.1797 -16.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1133 4.2544 -15.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1134 3.0523 -16.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1135 2.5712 -17.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1136 2.8634 -18.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1137 1.7592 -17.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1138 1.4600 -16.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1139 0.6545 -16.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1140 0.1320 -17.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1141 0.4241 -17.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 1.2398 -17.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1143 0.3552 -15.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1144 -0.6835 -16.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1145 10.7777 -12.6682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1146 11.6014 -12.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 11.8529 -13.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1148 11.1861 -13.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 10.5193 -13.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1150 12.0827 -12.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1151 1 2 1 0 0 0 0
1152 2 3 1 0 0 0 0
1153 1 4 2 0 0 0 0
1154 1 5 1 0 0 0 0
1155 2 6 1 0 0 0 0
1156 9 10 1 0 0 0 0
1157 10 11 2 0 0 0 0
1158 13 14 1 0 0 0 0
1159 14 15 1 0 0 0 0
1160 15 16 1 0 0 0 0
1161 13 16 1 0 0 0 0
1162 14 17 2 0 0 0 0
1163 18 19 2 0 0 0 0
1164 21 22 2 0 0 0 0
1165 21 23 2 0 0 0 0
1166 24 25 1 0 0 0 0
1167 25 26 1 0 0 0 0
1168 26 27 1 0 0 0 0
1169 27 28 1 0 0 0 0
1170 24 28 1 0 0 0 0
1171 24 29 2 0 0 0 0
1172 31 32 2 0 0 0 0
1173 33 34 2 0 0 0 0
1174 34 35 1 0 0 0 0
1175 35 36 1 0 0 0 0
1176 36 37 2 0 0 0 0
1177 37 38 1 0 0 0 0
1178 33 38 1 0 0 0 0
1179 35 39 2 0 0 0 0
1180 36 40 1 0 0 0 0
1181 31 33 1 0 0 0 0
1182 30 31 1 0 0 0 0
1183 25 30 1 0 0 0 0
1184 21 28 1 0 0 0 0
1185 20 21 1 0 0 0 0
1186 18 20 1 0 0 0 0
1187 13 18 1 0 0 0 0
1188 12 15 1 0 0 0 0
1189 10 12 1 0 0 0 0
1190 41 42 1 0 0 0 0
1191 42 43 2 0 0 0 0
1192 43 44 1 0 0 0 0
1193 44 45 2 0 0 0 0
1194 41 45 1 0 0 0 0
1195 42 46 1 0 0 0 0
1196 9 44 1 0 0 0 0
1197 8 9 2 0 0 0 0
1198 7 8 1 0 0 0 0
1199 2 7 1 0 0 0 0
1200 M END
1201 > <Name>
1202 Pirazmonam
1203
1204 > <MolecularFormula>
1205 C22H24N10O12S2
1206
1207 > <MolecularWeight>
1208 684.62
1209
1210 > <ExactMass>
1211 684.1017
1212
1213 > <HeavyAtoms>
1214 46
1215
1216 > <Rings>
1217 4
1218
1219 > <AromaticRings>
1220 2
1221
1222 > <MolecularVolume>
1223 538.74
1224
1225 > <RotatableBonds>
1226 10
1227
1228 > <HydrogenBondDonors>
1229 7
1230
1231 > <HydrogenBondAcceptors>
1232 22
1233
1234 > <SLogP>
1235 0.32
1236
1237 > <SMR>
1238 154.54
1239
1240 > <TPSA>
1241 316.19
1242
1243 > <Fsp3Carbons>
1244 0.32
1245
1246 > <Sp3Carbons>
1247 7
1248
1249 > <MolecularComplexity>
1250 99
1251
1252 $$$$
1253 Prednimustine
1254 NPC 12051113412D
1255
1256 44 48 0 0 1 0 999 V2000
1257 -2.4548 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1258 -2.3960 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1259 -3.1105 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1260 -3.8250 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1261 -4.5394 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1262 -3.8250 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1263 -3.1105 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1264 -3.1105 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1265 -3.8250 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1266 -4.5394 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1267 -5.2539 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1268 -5.9684 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1269 -6.6829 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1270 -5.9684 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1271 -5.2539 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1272 -4.5394 -1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1273 -4.5394 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1274 -2.3960 -1.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1275 -1.6114 -1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1276 -1.1265 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1277 -1.6114 -0.3637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1278 -1.5997 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1279 -1.1360 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1280 -1.4822 1.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1281 -0.3144 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1282 0.1611 0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1283 0.9827 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 1.3289 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1285 1.4581 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 2.2797 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 2.7551 2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 3.5768 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1289 3.9230 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 4.7446 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 5.2200 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 4.8738 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 4.0522 2.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 6.0416 1.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1295 6.5170 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 7.3387 2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 7.8141 3.0848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1298 6.3878 1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 7.2094 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 7.5556 0.2386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1301 2 1 1 1 0 0 0
1302 2 3 1 0 0 0 0
1303 4 3 1 0 0 0 0
1304 4 5 1 1 0 0 0
1305 6 4 1 1 0 0 0
1306 6 7 1 0 0 0 0
1307 7 8 1 6 0 0 0
1308 8 9 1 0 0 0 0
1309 9 10 1 0 0 0 0
1310 10 11 2 0 0 0 0
1311 11 12 1 0 0 0 0
1312 12 13 2 0 0 0 0
1313 12 14 1 0 0 0 0
1314 14 15 2 0 0 0 0
1315 16 15 1 0 0 0 0
1316 6 16 1 0 0 0 0
1317 16 10 1 0 0 0 0
1318 16 17 1 1 0 0 0
1319 7 18 1 0 0 0 0
1320 18 2 1 0 0 0 0
1321 18 19 1 1 0 0 0
1322 19 20 1 0 0 0 0
1323 21 20 1 0 0 0 0
1324 2 21 1 0 0 0 0
1325 21 22 1 6 0 0 0
1326 21 23 1 0 0 0 0
1327 23 24 2 0 0 0 0
1328 23 25 1 0 0 0 0
1329 25 26 1 0 0 0 0
1330 26 27 1 0 0 0 0
1331 27 28 2 0 0 0 0
1332 27 29 1 0 0 0 0
1333 29 30 1 0 0 0 0
1334 30 31 1 0 0 0 0
1335 31 32 1 0 0 0 0
1336 32 33 1 0 0 0 0
1337 33 34 2 0 0 0 0
1338 34 35 1 0 0 0 0
1339 35 36 2 0 0 0 0
1340 36 37 1 0 0 0 0
1341 32 37 2 0 0 0 0
1342 35 38 1 0 0 0 0
1343 38 39 1 0 0 0 0
1344 39 40 1 0 0 0 0
1345 40 41 1 0 0 0 0
1346 38 42 1 0 0 0 0
1347 42 43 1 0 0 0 0
1348 43 44 1 0 0 0 0
1349 M END
1350 > <Name>
1351 Prednimustine
1352
1353 > <MolecularFormula>
1354 C35H45Cl2NO6
1355
1356 > <MolecularWeight>
1357 646.64
1358
1359 > <ExactMass>
1360 645.2624
1361
1362 > <HeavyAtoms>
1363 44
1364
1365 > <Rings>
1366 5
1367
1368 > <AromaticRings>
1369 1
1370
1371 > <MolecularVolume>
1372 614.40
1373
1374 > <RotatableBonds>
1375 13
1376
1377 > <HydrogenBondDonors>
1378 2
1379
1380 > <HydrogenBondAcceptors>
1381 7
1382
1383 > <SLogP>
1384 7.41
1385
1386 > <SMR>
1387 175.43
1388
1389 > <TPSA>
1390 104.14
1391
1392 > <Fsp3Carbons>
1393 0.63
1394
1395 > <Sp3Carbons>
1396 22
1397
1398 > <MolecularComplexity>
1399 63
1400
1401 $$$$
1402 Tecadenoson
1403 NPC 12051113412D
1404
1405 24 27 0 0 0 0 999 V2000
1406 2.0477 -4.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1407 3.1777 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1408 3.6301 -4.6270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1409 3.8858 -5.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1410 3.3999 -6.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1411 4.7136 -5.4098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1412 5.1956 -6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1413 4.9647 -4.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1414 4.2973 -4.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1415 5.4866 -3.6898 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
1416 6.1821 -3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1417 5.9762 -2.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1418 5.1521 -2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1419 4.6330 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1420 4.9367 -0.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1421 3.8160 -1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1422 3.5174 -2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1423 4.0337 -3.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1424 4.8484 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1425 5.1829 1.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1426 4.3609 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 4.0947 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1428 4.7549 -0.2136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1429 5.4317 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1430 4 6 1 0 0 0 0
1431 6 7 1 6 0 0 0
1432 6 8 1 0 0 0 0
1433 3 9 1 0 0 0 0
1434 8 10 1 1 0 0 0
1435 10 11 1 0 0 0 0
1436 11 12 2 0 0 0 0
1437 12 13 1 0 0 0 0
1438 13 14 2 0 0 0 0
1439 14 15 1 0 0 0 0
1440 14 16 1 0 0 0 0
1441 16 17 2 0 0 0 0
1442 17 18 1 0 0 0 0
1443 18 19 2 0 0 0 0
1444 13 19 1 0 0 0 0
1445 10 19 1 0 0 0 0
1446 9 8 1 0 0 0 0
1447 1 2 1 0 0 0 0
1448 3 2 1 1 0 0 0
1449 3 4 1 0 0 0 0
1450 4 5 1 6 0 0 0
1451 20 21 1 0 0 0 0
1452 21 22 1 0 0 0 0
1453 22 23 1 0 0 0 0
1454 23 24 1 0 0 0 0
1455 20 24 1 0 0 0 0
1456 23 15 1 6 0 0 0
1457 M END
1458 > <Name>
1459 Tecadenoson
1460
1461 > <MolecularFormula>
1462 C14H19N5O5
1463
1464 > <MolecularWeight>
1465 337.33
1466
1467 > <ExactMass>
1468 337.1386
1469
1470 > <HeavyAtoms>
1471 24
1472
1473 > <Rings>
1474 4
1475
1476 > <AromaticRings>
1477 2
1478
1479 > <MolecularVolume>
1480 267.91
1481
1482 > <RotatableBonds>
1483 4
1484
1485 > <HydrogenBondDonors>
1486 4
1487
1488 > <HydrogenBondAcceptors>
1489 10
1490
1491 > <SLogP>
1492 0.64
1493
1494 > <SMR>
1495 84.70
1496
1497 > <TPSA>
1498 138.92
1499
1500 > <Fsp3Carbons>
1501 0.64
1502
1503 > <Sp3Carbons>
1504 9
1505
1506 > <MolecularComplexity>
1507 72
1508
1509 $$$$
1510 Prednisolone acetate
1511 NPC 12051113412D
1512
1513 32 35 0 0 0 0 999 V2000
1514 0.5771 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1515 0.5771 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1516 1.3648 0.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1517 -0.1289 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1518 0.5704 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1519 -0.1289 -1.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1520 1.3648 -0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1521 1.8503 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1522 1.3648 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1523 2.0846 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1524 -0.8217 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1525 -0.8217 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1526 -0.1289 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1527 1.9692 1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1528 0.7605 1.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1529 -1.5414 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1530 -1.5414 -1.0966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1531 -0.8217 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1532 1.9555 2.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1533 -1.5414 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1534 -2.2509 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1535 -1.5414 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1536 2.6617 2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1537 -2.2509 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1538 -2.9673 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1539 3.3645 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1540 2.6923 3.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1541 -2.9673 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1542 -3.6973 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1543 0.5704 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1544 -0.1358 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1545 -0.8284 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1546 1 2 1 0 0 0 0
1547 1 3 1 0 0 0 0
1548 1 4 1 0 0 0 0
1549 1 5 1 1 0 0 0
1550 2 6 1 0 0 0 0
1551 2 7 1 0 0 0 0
1552 3 8 1 0 0 0 0
1553 3 9 1 0 0 0 0
1554 3 10 1 6 0 0 0
1555 4 11 1 0 0 0 0
1556 6 12 1 0 0 0 0
1557 6 13 1 0 0 0 0
1558 9 14 1 0 0 0 0
1559 9 15 2 0 0 0 0
1560 11 16 1 1 0 0 0
1561 12 17 1 0 0 0 0
1562 13 18 1 0 0 0 0
1563 14 19 1 0 0 0 0
1564 17 20 1 0 0 0 0
1565 17 21 1 0 0 0 0
1566 17 22 1 1 0 0 0
1567 19 23 1 0 0 0 0
1568 20 24 2 0 0 0 0
1569 21 25 2 0 0 0 0
1570 23 26 1 0 0 0 0
1571 23 27 2 0 0 0 0
1572 24 28 1 0 0 0 0
1573 28 29 2 0 0 0 0
1574 7 8 1 0 0 0 0
1575 11 12 1 0 0 0 0
1576 18 20 1 0 0 0 0
1577 25 28 1 0 0 0 0
1578 2 30 1 6 0 0 0
1579 6 31 1 1 0 0 0
1580 12 32 1 6 0 0 0
1581 M END
1582 > <Name>
1583 Prednisolone acetate
1584
1585 > <MolecularFormula>
1586 C23H30O6
1587
1588 > <MolecularWeight>
1589 402.48
1590
1591 > <ExactMass>
1592 402.2042
1593
1594 > <HeavyAtoms>
1595 29
1596
1597 > <Rings>
1598 4
1599
1600 > <AromaticRings>
1601 0
1602
1603 > <MolecularVolume>
1604 396.56
1605
1606 > <RotatableBonds>
1607 4
1608
1609 > <HydrogenBondDonors>
1610 2
1611
1612 > <HydrogenBondAcceptors>
1613 6
1614
1615 > <SLogP>
1616 2.99
1617
1618 > <SMR>
1619 106.11
1620
1621 > <TPSA>
1622 100.90
1623
1624 > <Fsp3Carbons>
1625 0.70
1626
1627 > <Sp3Carbons>
1628 16
1629
1630 > <MolecularComplexity>
1631 47
1632
1633 $$$$
1634 Fosfestrol
1635 NPC 12051113412D
1636
1637 28 29 0 0 0 0 999 V2000
1638 -0.2055 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1639 0.2070 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1640 -1.0305 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1641 0.2070 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1642 1.0320 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1643 -0.2055 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1644 -1.4430 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1645 -1.4430 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1646 -0.2055 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1647 1.4445 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1648 1.4445 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1649 0.2070 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1650 -2.2680 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1651 -2.2680 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1652 2.2695 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1653 2.2695 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1654 -2.6805 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1655 2.6820 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1656 -3.5055 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1657 3.5070 0.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1658 -3.9180 0.1026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1659 3.9195 0.8171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1660 -4.3305 0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1661 -4.6325 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1662 -3.2036 0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1663 4.3320 1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1664 4.6339 0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1665 3.2050 1.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1666 1 2 2 0 0 0 0
1667 1 3 1 0 0 0 0
1668 1 4 1 0 0 0 0
1669 2 5 1 0 0 0 0
1670 2 6 1 0 0 0 0
1671 3 7 2 0 0 0 0
1672 3 8 1 0 0 0 0
1673 4 9 1 0 0 0 0
1674 5 10 1 0 0 0 0
1675 5 11 2 0 0 0 0
1676 6 12 1 0 0 0 0
1677 7 13 1 0 0 0 0
1678 8 14 2 0 0 0 0
1679 10 15 2 0 0 0 0
1680 11 16 1 0 0 0 0
1681 13 17 2 0 0 0 0
1682 15 18 1 0 0 0 0
1683 17 19 1 0 0 0 0
1684 18 20 1 0 0 0 0
1685 19 21 1 0 0 0 0
1686 20 22 1 0 0 0 0
1687 21 23 1 0 0 0 0
1688 21 24 1 0 0 0 0
1689 21 25 2 0 0 0 0
1690 22 26 1 0 0 0 0
1691 22 27 1 0 0 0 0
1692 22 28 2 0 0 0 0
1693 14 17 1 0 0 0 0
1694 16 18 2 0 0 0 0
1695 M END
1696 > <Name>
1697 Fosfestrol
1698
1699 > <MolecularFormula>
1700 C18H22O8P2
1701
1702 > <MolecularWeight>
1703 428.31
1704
1705 > <ExactMass>
1706 428.0790
1707
1708 > <HeavyAtoms>
1709 28
1710
1711 > <Rings>
1712 2
1713
1714 > <AromaticRings>
1715 2
1716
1717 > <MolecularVolume>
1718 364.94
1719
1720 > <RotatableBonds>
1721 8
1722
1723 > <HydrogenBondDonors>
1724 4
1725
1726 > <HydrogenBondAcceptors>
1727 8
1728
1729 > <SLogP>
1730 5.04
1731
1732 > <SMR>
1733 105.07
1734
1735 > <TPSA>
1736 133.52
1737
1738 > <Fsp3Carbons>
1739 0.22
1740
1741 > <Sp3Carbons>
1742 4
1743
1744 > <MolecularComplexity>
1745 43
1746
1747 $$$$
1748 Tirilazad
1749 NPC 12051113412D
1750
1751 48 55 0 0 0 0 999 V2000
1752 -0.1775 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1753 -0.1775 -6.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1754 0.5370 -6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1755 0.5370 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1756 1.2514 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1757 1.9660 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1758 2.6804 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1759 2.6804 -6.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1760 3.3949 -6.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1761 4.1796 -6.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1762 4.6645 -5.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1763 4.1795 -5.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1764 4.4344 -4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1765 3.8511 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1766 3.3949 -5.4572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1767 3.3949 -4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1768 2.6804 -5.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1769 1.9660 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1770 1.9660 -6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1771 1.2514 -6.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1772 1.2514 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1773 -0.8920 -7.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1774 5.2414 -4.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1775 5.4895 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1776 4.0646 -3.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1777 3.4813 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1778 3.6948 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1779 4.4917 -1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1780 5.0750 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1781 4.8615 -2.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1782 5.7156 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1783 5.5021 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1784 4.7052 -0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1785 4.1218 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1786 4.3354 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1787 5.1323 0.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1788 3.7520 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1789 2.9372 1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1790 2.5626 1.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1791 3.1460 2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1792 3.8810 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1793 6.5125 0.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1794 6.8082 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1795 7.6320 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1796 7.8456 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1797 7.1537 0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1798 2.6804 -5.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1799 3.3949 -7.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1800 1 2 1 0 0 0 0
1801 2 3 2 0 0 0 0
1802 1 4 1 0 0 0 0
1803 4 5 2 0 0 0 0
1804 5 6 1 0 0 0 0
1805 6 7 1 0 0 0 0
1806 7 8 1 0 0 0 0
1807 8 9 1 0 0 0 0
1808 9 10 1 0 0 0 0
1809 10 11 1 0 0 0 0
1810 11 12 1 0 0 0 0
1811 12 13 1 1 0 0 0
1812 13 14 1 0 0 0 0
1813 12 15 1 0 0 0 0
1814 9 15 1 0 0 0 0
1815 15 16 1 1 0 0 0
1816 15 17 1 0 0 0 0
1817 17 18 1 0 0 0 0
1818 18 19 2 0 0 0 0
1819 8 19 1 0 0 0 0
1820 19 20 1 0 0 0 0
1821 3 20 1 0 0 0 0
1822 5 20 1 0 0 0 0
1823 20 21 1 1 0 0 0
1824 1 22 2 0 0 0 0
1825 13 23 2 0 0 0 0
1826 11 24 1 6 0 0 0
1827 25 26 1 0 0 0 0
1828 26 27 1 0 0 0 0
1829 27 28 1 0 0 0 0
1830 28 29 1 0 0 0 0
1831 29 30 1 0 0 0 0
1832 25 30 1 0 0 0 0
1833 31 32 1 0 0 0 0
1834 32 33 2 0 0 0 0
1835 33 34 1 0 0 0 0
1836 34 35 2 0 0 0 0
1837 35 36 1 0 0 0 0
1838 31 36 2 0 0 0 0
1839 37 38 1 0 0 0 0
1840 38 39 1 0 0 0 0
1841 39 40 1 0 0 0 0
1842 40 41 1 0 0 0 0
1843 37 41 1 0 0 0 0
1844 35 37 1 0 0 0 0
1845 42 43 1 0 0 0 0
1846 43 44 1 0 0 0 0
1847 44 45 1 0 0 0 0
1848 45 46 1 0 0 0 0
1849 42 46 1 0 0 0 0
1850 31 42 1 0 0 0 0
1851 28 33 1 0 0 0 0
1852 14 25 1 0 0 0 0
1853 8 47 1 1 0 0 0
1854 9 48 1 6 0 0 0
1855 M END
1856 > <Name>
1857 Tirilazad
1858
1859 > <MolecularFormula>
1860 C38H52N6O2
1861
1862 > <MolecularWeight>
1863 624.86
1864
1865 > <ExactMass>
1866 624.4152
1867
1868 > <HeavyAtoms>
1869 46
1870
1871 > <Rings>
1872 8
1873
1874 > <AromaticRings>
1875 1
1876
1877 > <MolecularVolume>
1878 618.64
1879
1880 > <RotatableBonds>
1881 6
1882
1883 > <HydrogenBondDonors>
1884 0
1885
1886 > <HydrogenBondAcceptors>
1887 8
1888
1889 > <SLogP>
1890 8.02
1891
1892 > <SMR>
1893 187.62
1894
1895 > <TPSA>
1896 72.88
1897
1898 > <Fsp3Carbons>
1899 0.68
1900
1901 > <Sp3Carbons>
1902 26
1903
1904 > <MolecularComplexity>
1905 68
1906
1907 $$$$
1908 Hydrocortisone succinate
1909 NPC 12051113412D
1910
1911 36 39 0 0 0 0 999 V2000
1912 2.9574 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1913 2.9574 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1914 3.7639 -1.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1915 2.2444 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1916 2.9442 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1917 2.2444 -2.5789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1918 3.7639 -2.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1919 4.2471 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1920 3.7639 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1921 4.4771 -0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1922 1.5412 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1923 1.5412 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1924 2.2444 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1925 4.3304 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1926 3.1375 0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1927 0.8147 -0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1928 0.8147 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1929 1.5412 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1930 4.3304 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1931 0.8147 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1932 0.0950 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1933 0.8147 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1934 5.0703 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1935 0.0950 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1936 -0.6315 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1937 5.8100 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1938 5.0703 2.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1939 -0.6315 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1940 6.4665 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1941 -1.3412 -3.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1942 7.1263 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1943 7.8149 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1944 7.1263 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1945 1.5341 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1946 2.2388 -1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1947 2.9516 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1948 1 4 1 0 0 0 0
1949 1 5 1 1 0 0 0
1950 2 6 1 0 0 0 0
1951 2 7 1 0 0 0 0
1952 3 8 1 0 0 0 0
1953 3 9 1 0 0 0 0
1954 3 10 1 6 0 0 0
1955 4 11 1 0 0 0 0
1956 6 12 1 0 0 0 0
1957 6 13 1 0 0 0 0
1958 9 14 1 0 0 0 0
1959 9 15 2 0 0 0 0
1960 11 16 1 1 0 0 0
1961 12 17 1 0 0 0 0
1962 13 18 1 0 0 0 0
1963 14 19 1 0 0 0 0
1964 17 20 1 0 0 0 0
1965 17 21 1 0 0 0 0
1966 17 22 1 1 0 0 0
1967 19 23 1 0 0 0 0
1968 20 24 2 0 0 0 0
1969 21 25 1 0 0 0 0
1970 23 26 1 0 0 0 0
1971 23 27 2 0 0 0 0
1972 24 28 1 0 0 0 0
1973 26 29 1 0 0 0 0
1974 28 30 2 0 0 0 0
1975 29 31 1 0 0 0 0
1976 31 32 1 0 0 0 0
1977 31 33 2 0 0 0 0
1978 7 8 1 0 0 0 0
1979 11 12 1 0 0 0 0
1980 18 20 1 0 0 0 0
1981 25 28 1 0 0 0 0
1982 12 34 1 6 0 0 0
1983 1 2 1 0 0 0 0
1984 6 35 1 1 0 0 0
1985 1 3 1 0 0 0 0
1986 2 36 1 6 0 0 0
1987 M END
1988 > <Name>
1989 Hydrocortisone succinate
1990
1991 > <MolecularFormula>
1992 C25H34O8
1993
1994 > <MolecularWeight>
1995 462.53
1996
1997 > <ExactMass>
1998 462.2254
1999
2000 > <HeavyAtoms>
2001 33
2002
2003 > <Rings>
2004 4
2005
2006 > <AromaticRings>
2007 0
2008
2009 > <MolecularVolume>
2010 448.74
2011
2012 > <RotatableBonds>
2013 7
2014
2015 > <HydrogenBondDonors>
2016 3
2017
2018 > <HydrogenBondAcceptors>
2019 8
2020
2021 > <SLogP>
2022 3.05
2023
2024 > <SMR>
2025 117.40
2026
2027 > <TPSA>
2028 138.20
2029
2030 > <Fsp3Carbons>
2031 0.76
2032
2033 > <Sp3Carbons>
2034 19
2035
2036 > <MolecularComplexity>
2037 47
2038
2039 $$$$
2040 Sizofiran
2041 NPC 12051113412D
2042
2043 45 48 0 0 1 0 999 V2000
2044 -2.6832 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2045 -3.3977 -2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2046 -3.3977 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2047 -2.6832 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2048 -2.6832 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2049 -1.9688 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2050 -1.2543 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2051 -0.5398 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2052 0.1746 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2053 0.8891 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2054 1.6036 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2055 1.6036 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2056 0.8891 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2057 0.1746 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2058 0.8891 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2059 0.1746 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2060 1.6036 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2061 2.3181 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2062 3.0325 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2063 3.0325 -3.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2064 2.3181 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2065 3.0325 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2066 0.8891 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2067 1.6036 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2068 0.1746 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2069 0.1746 1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2070 0.8891 2.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2071 1.6036 1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2072 2.3181 2.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2073 3.0325 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2074 3.0325 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2075 2.3181 3.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2076 3.0325 3.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2077 1.6036 3.6392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2078 1.6036 4.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2079 0.8891 3.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2080 0.1746 3.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2081 -0.5398 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2082 -1.2543 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2083 -3.3977 -0.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2084 -3.3977 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2085 -4.1122 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2086 -4.8266 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2087 -4.1122 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2088 -4.8266 -1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2089 1 2 1 0 0 0 0
2090 3 2 1 6 0 0 0
2091 3 4 1 0 0 0 0
2092 4 5 1 0 0 0 0
2093 5 6 1 6 0 0 0
2094 6 7 1 0 0 0 0
2095 8 7 1 6 0 0 0
2096 8 9 1 0 0 0 0
2097 9 10 1 0 0 0 0
2098 10 11 1 6 0 0 0
2099 12 11 1 1 0 0 0
2100 12 13 1 0 0 0 0
2101 13 14 1 6 0 0 0
2102 13 15 1 0 0 0 0
2103 15 16 1 1 0 0 0
2104 15 17 1 0 0 0 0
2105 17 18 1 0 0 0 0
2106 18 19 1 1 0 0 0
2107 19 20 1 0 0 0 0
2108 18 21 1 0 0 0 0
2109 12 21 1 0 0 0 0
2110 21 22 1 6 0 0 0
2111 10 23 1 0 0 0 0
2112 23 24 1 1 0 0 0
2113 23 25 1 0 0 0 0
2114 25 26 1 6 0 0 0
2115 27 26 1 1 0 0 0
2116 27 28 1 0 0 0 0
2117 28 29 1 0 0 0 0
2118 29 30 1 1 0 0 0
2119 30 31 1 0 0 0 0
2120 29 32 1 0 0 0 0
2121 32 33 1 6 0 0 0
2122 32 34 1 0 0 0 0
2123 34 35 1 1 0 0 0
2124 34 36 1 0 0 0 0
2125 27 36 1 0 0 0 0
2126 36 37 1 6 0 0 0
2127 25 38 1 0 0 0 0
2128 8 38 1 0 0 0 0
2129 38 39 1 1 0 0 0
2130 5 40 1 0 0 0 0
2131 40 41 1 1 0 0 0
2132 40 42 1 0 0 0 0
2133 42 43 1 6 0 0 0
2134 42 44 1 0 0 0 0
2135 3 44 1 0 0 0 0
2136 44 45 1 1 0 0 0
2137 M END
2138 > <Name>
2139 Sizofiran
2140
2141 > <MolecularFormula>
2142 C24H42O21
2143
2144 > <MolecularWeight>
2145 666.58
2146
2147 > <ExactMass>
2148 666.2219
2149
2150 > <HeavyAtoms>
2151 45
2152
2153 > <Rings>
2154 4
2155
2156 > <AromaticRings>
2157 0
2158
2159 > <MolecularVolume>
2160 558.91
2161
2162 > <RotatableBonds>
2163 10
2164
2165 > <HydrogenBondDonors>
2166 14
2167
2168 > <HydrogenBondAcceptors>
2169 21
2170
2171 > <SLogP>
2172 -2.88
2173
2174 > <SMR>
2175 146.09
2176
2177 > <TPSA>
2178 356.11
2179
2180 > <Fsp3Carbons>
2181 1.00
2182
2183 > <Sp3Carbons>
2184 24
2185
2186 > <MolecularComplexity>
2187 34
2188
2189 $$$$
2190 Gadobenic
2191 NPC 12051113412D
2192
2193 36 36 0 0 0 0 999 V2000
2194 2.2259 -1.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2195 2.2259 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2196 2.9403 -0.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2197 1.5114 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2198 0.7969 -1.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2199 0.7969 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2200 1.5114 -2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2201 1.5114 -3.0823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2202 0.7969 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2203 0.7969 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2204 1.5114 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2205 0.0825 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2206 2.2259 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2207 2.2259 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2208 1.4009 -4.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2209 2.9403 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2210 0.0825 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2211 0.0825 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2212 -0.6320 0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2213 -1.3465 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2214 -2.0610 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2215 -2.0610 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2216 -2.7754 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2217 -0.6320 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2218 -1.3465 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2219 -1.3465 2.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2220 -2.0610 3.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2221 -2.0610 3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2222 -1.3465 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2223 -1.3465 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2224 -2.0610 5.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2225 -2.7754 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2226 -2.7754 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2227 0.0825 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2228 0.7969 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2229 0.0825 2.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2230 1 2 1 0 0 0 0
2231 2 3 2 0 0 0 0
2232 2 4 1 0 0 0 0
2233 4 5 1 0 0 0 0
2234 5 6 1 0 0 0 0
2235 6 7 1 0 0 0 0
2236 7 8 1 0 0 0 0
2237 8 9 1 0 0 0 0
2238 9 10 1 0 0 0 0
2239 10 11 1 0 0 0 0
2240 10 12 2 0 0 0 0
2241 8 13 1 0 0 0 0
2242 13 14 1 0 0 0 0
2243 14 15 1 0 0 0 0
2244 14 16 2 0 0 0 0
2245 5 17 1 0 0 0 0
2246 17 18 1 0 0 0 0
2247 18 19 1 0 0 0 0
2248 19 20 1 0 0 0 0
2249 20 21 1 0 0 0 0
2250 21 22 1 0 0 0 0
2251 21 23 2 0 0 0 0
2252 19 24 1 0 0 0 0
2253 24 25 1 0 0 0 0
2254 25 26 1 0 0 0 0
2255 26 27 1 0 0 0 0
2256 27 28 1 0 0 0 0
2257 28 29 1 0 0 0 0
2258 29 30 2 0 0 0 0
2259 30 31 1 0 0 0 0
2260 31 32 2 0 0 0 0
2261 32 33 1 0 0 0 0
2262 28 33 2 0 0 0 0
2263 24 34 1 0 0 0 0
2264 34 35 1 0 0 0 0
2265 34 36 2 0 0 0 0
2266 M END
2267 > <Name>
2268 Gadobenic
2269
2270 > <MolecularFormula>
2271 C22H31N3O11
2272
2273 > <MolecularWeight>
2274 513.50
2275
2276 > <ExactMass>
2277 513.1959
2278
2279 > <HeavyAtoms>
2280 36
2281
2282 > <Rings>
2283 1
2284
2285 > <AromaticRings>
2286 1
2287
2288 > <MolecularVolume>
2289 474.47
2290
2291 > <RotatableBonds>
2292 20
2293
2294 > <HydrogenBondDonors>
2295 5
2296
2297 > <HydrogenBondAcceptors>
2298 14
2299
2300 > <SLogP>
2301 1.75
2302
2303 > <SMR>
2304 127.44
2305
2306 > <TPSA>
2307 205.45
2308
2309 > <Fsp3Carbons>
2310 0.50
2311
2312 > <Sp3Carbons>
2313 11
2314
2315 > <MolecularComplexity>
2316 45
2317
2318 $$$$
2319 Flunarizine
2320 NPC 12051113412D
2321
2322 30 33 0 0 0 0 999 V2000
2323 1.4068 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2324 0.6896 0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2325 1.4068 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2326 2.1205 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2327 -0.0241 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2328 0.6896 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2329 0.6896 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2330 2.1205 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2331 2.8308 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2332 2.1170 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2333 -0.7344 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2334 -0.0276 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2335 0.6896 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2336 2.1239 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2337 3.5445 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2338 2.8274 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2339 -0.7378 0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2340 1.4068 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2341 3.5445 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2342 -1.4516 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2343 1.4068 -3.5549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2344 4.2582 1.3930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2345 -2.1653 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2346 -2.8826 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2347 -3.5928 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2348 -3.5928 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2349 -4.3099 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2350 -4.3065 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2351 -5.0203 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2352 -5.0237 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2353 1 2 1 0 0 0 0
2354 1 3 1 0 0 0 0
2355 1 4 1 0 0 0 0
2356 2 5 1 0 0 0 0
2357 2 6 1 0 0 0 0
2358 3 7 2 0 0 0 0
2359 3 8 1 0 0 0 0
2360 4 9 2 0 0 0 0
2361 4 10 1 0 0 0 0
2362 5 11 1 0 0 0 0
2363 6 12 1 0 0 0 0
2364 7 13 1 0 0 0 0
2365 8 14 2 0 0 0 0
2366 9 15 1 0 0 0 0
2367 10 16 2 0 0 0 0
2368 11 17 1 0 0 0 0
2369 13 18 2 0 0 0 0
2370 15 19 2 0 0 0 0
2371 17 20 1 0 0 0 0
2372 18 21 1 0 0 0 0
2373 19 22 1 0 0 0 0
2374 20 23 1 0 0 0 0
2375 23 24 2 0 0 0 0
2376 24 25 1 0 0 0 0
2377 25 26 1 0 0 0 0
2378 25 27 2 0 0 0 0
2379 26 28 2 0 0 0 0
2380 27 29 1 0 0 0 0
2381 28 30 1 0 0 0 0
2382 12 17 1 0 0 0 0
2383 14 18 1 0 0 0 0
2384 16 19 1 0 0 0 0
2385 29 30 2 0 0 0 0
2386 M END
2387 > <Name>
2388 Flunarizine
2389
2390 > <MolecularFormula>
2391 C26H26F2N2
2392
2393 > <MolecularWeight>
2394 404.49
2395
2396 > <ExactMass>
2397 404.2064
2398
2399 > <HeavyAtoms>
2400 30
2401
2402 > <Rings>
2403 4
2404
2405 > <AromaticRings>
2406 3
2407
2408 > <MolecularVolume>
2409 383.96
2410
2411 > <RotatableBonds>
2412 6
2413
2414 > <HydrogenBondDonors>
2415 0
2416
2417 > <HydrogenBondAcceptors>
2418 2
2419
2420 > <SLogP>
2421 6.81
2422
2423 > <SMR>
2424 120.58
2425
2426 > <TPSA>
2427 6.48
2428
2429 > <Fsp3Carbons>
2430 0.23
2431
2432 > <Sp3Carbons>
2433 6
2434
2435 > <MolecularComplexity>
2436 38
2437
2438 $$$$
2439 Estramustine phosphate
2440 NPC 12051113412D
2441
2442 33 36 0 0 1 0 999 V2000
2443 2.4710 10.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2444 2.8066 9.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2445 1.9816 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2446 1.5691 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2447 1.9816 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2448 2.8066 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2449 3.2191 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2450 2.8066 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2451 1.9816 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2452 1.5691 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2453 0.7441 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2454 0.3316 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2455 -0.4934 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2456 -0.9059 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2457 -0.9059 4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2458 -1.7309 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2459 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2460 -2.9684 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2461 -0.4934 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2462 0.3316 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2463 0.7441 2.9980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2464 0.3316 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2465 0.7441 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2466 1.5691 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2467 3.2191 8.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2468 4.0261 8.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2469 4.1123 9.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2470 3.3586 10.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2471 3.1871 10.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2472 3.8002 11.4004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2473 4.4133 11.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2474 4.3522 10.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2475 3.2482 12.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2476 2 1 1 1 0 0 0
2477 2 3 1 0 0 0 0
2478 3 4 1 0 0 0 0
2479 4 5 1 0 0 0 0
2480 5 6 1 0 0 0 0
2481 6 7 1 6 0 0 0
2482 7 8 1 0 0 0 0
2483 8 9 1 0 0 0 0
2484 9 10 2 0 0 0 0
2485 10 11 1 0 0 0 0
2486 11 12 1 0 0 0 0
2487 12 13 1 0 0 0 0
2488 13 14 2 0 0 0 0
2489 13 15 1 0 0 0 0
2490 15 16 1 0 0 0 0
2491 16 17 1 0 0 0 0
2492 17 18 1 0 0 0 0
2493 15 19 1 0 0 0 0
2494 19 20 1 0 0 0 0
2495 20 21 1 0 0 0 0
2496 11 22 2 0 0 0 0
2497 22 23 1 0 0 0 0
2498 23 24 2 0 0 0 0
2499 5 24 1 1 0 0 0
2500 9 24 1 0 0 0 0
2501 6 25 1 0 0 0 0
2502 2 25 1 0 0 0 0
2503 25 26 1 1 0 0 0
2504 26 27 1 0 0 0 0
2505 27 28 1 0 0 0 0
2506 2 28 1 0 0 0 0
2507 28 29 1 1 0 0 0
2508 29 30 1 0 0 0 0
2509 30 31 1 0 0 0 0
2510 30 32 1 0 0 0 0
2511 30 33 2 0 0 0 0
2512 M END
2513 > <Name>
2514 Estramustine phosphate
2515
2516 > <MolecularFormula>
2517 C23H32Cl2NO6P
2518
2519 > <MolecularWeight>
2520 520.38
2521
2522 > <ExactMass>
2523 519.1344
2524
2525 > <HeavyAtoms>
2526 33
2527
2528 > <Rings>
2529 4
2530
2531 > <AromaticRings>
2532 1
2533
2534 > <MolecularVolume>
2535 449.55
2536
2537 > <RotatableBonds>
2538 9
2539
2540 > <HydrogenBondDonors>
2541 2
2542
2543 > <HydrogenBondAcceptors>
2544 7
2545
2546 > <SLogP>
2547 7.07
2548
2549 > <SMR>
2550 129.21
2551
2552 > <TPSA>
2553 96.30
2554
2555 > <Fsp3Carbons>
2556 0.70
2557
2558 > <Sp3Carbons>
2559 16
2560
2561 > <MolecularComplexity>
2562 67
2563
2564 $$$$
2565 Saperconazole
2566 NPC 12051113412D
2567
2568 50 56 0 0 1 0 999 V2000
2569 2.0537 -9.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2570 2.3086 -8.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2571 1.7566 -7.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2572 0.9496 -7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2573 2.0115 -6.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2574 2.7961 -6.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2575 2.7961 -5.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2576 2.0115 -5.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2577 1.7566 -4.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2578 2.3086 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2579 2.0537 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2580 1.2467 -3.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2581 0.6947 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2582 0.9496 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2583 0.9917 -2.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2584 1.5438 -1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2585 1.2888 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2586 0.4819 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2587 -0.0702 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2588 0.1848 -2.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2589 0.2269 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2590 0.7790 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2591 0.5240 1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2592 -0.2829 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2593 -0.5379 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2594 0.0141 2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2595 -0.2408 3.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2596 0.2441 4.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2597 -0.2408 5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2598 -1.0254 4.7582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2599 -1.8501 4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2600 -2.2826 4.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2601 -3.1052 4.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2602 -3.2996 3.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2603 -2.5970 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2604 -1.9686 3.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2605 -1.0254 3.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2606 -1.3025 5.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2607 -0.7680 6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2608 -1.0451 6.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2609 -1.8566 7.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2610 -2.1336 7.8666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2611 -2.3910 6.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2612 -2.1140 5.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2613 -2.6484 5.0554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2614 -0.8350 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2615 -0.5800 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2616 1.5266 -6.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2617 0.7016 -6.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2618 0.5842 3.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2619 1 2 1 0 0 0 0
2620 2 3 1 0 0 0 0
2621 3 4 1 0 0 0 0
2622 3 5 1 0 0 0 0
2623 5 6 1 0 0 0 0
2624 6 7 2 0 0 0 0
2625 7 8 1 0 0 0 0
2626 8 9 1 0 0 0 0
2627 9 10 1 0 0 0 0
2628 10 11 2 0 0 0 0
2629 11 12 1 0 0 0 0
2630 12 13 2 0 0 0 0
2631 13 14 1 0 0 0 0
2632 9 14 2 0 0 0 0
2633 12 15 1 0 0 0 0
2634 15 16 1 0 0 0 0
2635 16 17 1 0 0 0 0
2636 17 18 1 0 0 0 0
2637 18 19 1 0 0 0 0
2638 19 20 1 0 0 0 0
2639 15 20 1 0 0 0 0
2640 18 21 1 0 0 0 0
2641 21 22 1 0 0 0 0
2642 22 23 2 0 0 0 0
2643 23 24 1 0 0 0 0
2644 24 25 1 0 0 0 0
2645 25 26 1 0 0 0 0
2646 27 26 1 1 0 0 0
2647 27 28 1 0 0 0 0
2648 28 29 1 0 0 0 0
2649 29 30 1 0 0 0 0
2650 30 31 1 1 0 0 0
2651 31 32 1 0 0 0 0
2652 32 33 1 0 0 0 0
2653 33 34 2 0 0 0 0
2654 34 35 1 0 0 0 0
2655 35 36 2 0 0 0 0
2656 32 36 1 0 0 0 0
2657 30 37 1 0 0 0 0
2658 27 37 1 0 0 0 0
2659 30 38 1 6 0 0 0
2660 38 39 1 0 0 0 0
2661 39 40 2 0 0 0 0
2662 40 41 1 0 0 0 0
2663 41 42 1 0 0 0 0
2664 41 43 2 0 0 0 0
2665 43 44 1 0 0 0 0
2666 38 44 2 0 0 0 0
2667 44 45 1 0 0 0 0
2668 24 46 2 0 0 0 0
2669 46 47 1 0 0 0 0
2670 21 47 2 0 0 0 0
2671 8 48 1 0 0 0 0
2672 5 48 1 0 0 0 0
2673 48 49 2 0 0 0 0
2674 27 50 1 6 0 0 0
2675 M END
2676 > <Name>
2677 Saperconazole
2678
2679 > <MolecularFormula>
2680 C35H38F2N8O4
2681
2682 > <MolecularWeight>
2683 672.72
2684
2685 > <ExactMass>
2686 672.2984
2687
2688 > <HeavyAtoms>
2689 49
2690
2691 > <Rings>
2692 7
2693
2694 > <AromaticRings>
2695 5
2696
2697 > <MolecularVolume>
2698 574.02
2699
2700 > <RotatableBonds>
2701 11
2702
2703 > <HydrogenBondDonors>
2704 0
2705
2706 > <HydrogenBondAcceptors>
2707 12
2708
2709 > <SLogP>
2710 7.44
2711
2712 > <SMR>
2713 181.63
2714
2715 > <TPSA>
2716 108.84
2717
2718 > <Fsp3Carbons>
2719 0.37
2720
2721 > <Sp3Carbons>
2722 13
2723
2724 > <MolecularComplexity>
2725 84
2726
2727 $$$$
2728 Methyltestosterone
2729 NPC 12051113412D
2730
2731 25 28 0 0 0 0 999 V2000
2732 0.3996 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2733 -0.3182 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2734 1.1175 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2735 0.3996 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2736 -1.0714 -0.3926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2737 -0.3182 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2738 1.1175 0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2739 2.0792 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2740 -0.3182 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2741 -1.0431 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2742 -1.7609 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2743 -1.1739 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2744 0.3996 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2745 1.9518 1.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2746 1.0042 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2747 2.5460 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2748 -1.7609 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2749 -2.4788 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2750 2.9137 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2751 2.0050 2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2752 -2.4788 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2753 -3.2107 -1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2754 0.3996 0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2755 -0.3182 -0.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2756 1.6478 -0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2757 1 2 1 0 0 0 0
2758 1 3 1 0 0 0 0
2759 1 4 1 0 0 0 0
2760 2 5 1 0 0 0 0
2761 2 6 1 0 0 0 0
2762 3 7 1 0 0 0 0
2763 3 8 1 0 0 0 0
2764 4 9 1 0 0 0 0
2765 5 10 1 0 0 0 0
2766 5 11 1 0 0 0 0
2767 5 12 1 1 0 0 0
2768 6 13 1 0 0 0 0
2769 7 14 1 0 0 0 0
2770 7 15 1 1 0 0 0
2771 8 16 1 0 0 0 0
2772 10 17 2 0 0 0 0
2773 11 18 1 0 0 0 0
2774 14 19 1 6 0 0 0
2775 14 20 1 1 0 0 0
2776 17 21 1 0 0 0 0
2777 21 22 2 0 0 0 0
2778 7 13 1 0 0 0 0
2779 9 10 1 0 0 0 0
2780 14 16 1 0 0 0 0
2781 18 21 1 0 0 0 0
2782 1 23 1 1 0 0 0
2783 2 24 1 6 0 0 0
2784 3 25 1 6 0 0 0
2785 M END
2786 > <Name>
2787 Methyltestosterone
2788
2789 > <MolecularFormula>
2790 C20H30O2
2791
2792 > <MolecularWeight>
2793 302.45
2794
2795 > <ExactMass>
2796 302.2246
2797
2798 > <HeavyAtoms>
2799 22
2800
2801 > <Rings>
2802 4
2803
2804 > <AromaticRings>
2805 0
2806
2807 > <MolecularVolume>
2808 317.42
2809
2810 > <RotatableBonds>
2811 0
2812
2813 > <HydrogenBondDonors>
2814 1
2815
2816 > <HydrogenBondAcceptors>
2817 2
2818
2819 > <SLogP>
2820 4.56
2821
2822 > <SMR>
2823 87.85
2824
2825 > <TPSA>
2826 37.30
2827
2828 > <Fsp3Carbons>
2829 0.85
2830
2831 > <Sp3Carbons>
2832 17
2833
2834 > <MolecularComplexity>
2835 41
2836
2837 $$$$
2838 Epoprostenol
2839 NPC 12051113412D
2840
2841 27 28 0 0 0 0 999 V2000
2842 0.7417 -0.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2843 0.7417 -1.4021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2844 1.5263 -0.3221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2845 -0.0430 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2846 -0.0430 -1.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2847 1.5263 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2848 2.0112 -0.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2849 1.7812 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2850 -0.5279 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2851 2.8362 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2852 1.2292 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2853 -1.3529 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2854 1.4841 1.8602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2855 -1.7654 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2856 0.9321 2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2857 2.2911 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2858 -2.5904 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2859 1.1870 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2860 -3.0029 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2861 0.6350 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2862 -3.8279 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2863 0.8899 4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2864 -4.2404 -1.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2865 -4.2404 -3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2866 0.3379 5.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2867 0.7417 -2.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2868 0.7417 0.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2869 1 2 1 0 0 0 0
2870 1 3 1 0 0 0 0
2871 1 4 1 0 0 0 0
2872 2 5 1 0 0 0 0
2873 2 6 1 0 0 0 0
2874 3 7 1 0 0 0 0
2875 3 8 1 1 0 0 0
2876 4 9 1 0 0 0 0
2877 7 10 1 6 0 0 0
2878 8 11 2 0 0 0 0
2879 9 12 2 0 0 0 0
2880 11 13 1 0 0 0 0
2881 12 14 1 0 0 0 0
2882 13 15 1 0 0 0 0
2883 13 16 1 6 0 0 0
2884 14 17 1 0 0 0 0
2885 15 18 1 0 0 0 0
2886 17 19 1 0 0 0 0
2887 18 20 1 0 0 0 0
2888 19 21 1 0 0 0 0
2889 20 22 1 0 0 0 0
2890 21 23 1 0 0 0 0
2891 21 24 2 0 0 0 0
2892 22 25 1 0 0 0 0
2893 5 9 1 0 0 0 0
2894 6 7 1 0 0 0 0
2895 2 26 1 1 0 0 0
2896 1 27 1 1 0 0 0
2897 M END
2898 > <Name>
2899 Epoprostenol
2900
2901 > <MolecularFormula>
2902 C20H32O5
2903
2904 > <MolecularWeight>
2905 352.47
2906
2907 > <ExactMass>
2908 352.2250
2909
2910 > <HeavyAtoms>
2911 25
2912
2913 > <Rings>
2914 2
2915
2916 > <AromaticRings>
2917 0
2918
2919 > <MolecularVolume>
2920 365.87
2921
2922 > <RotatableBonds>
2923 10
2924
2925 > <HydrogenBondDonors>
2926 3
2927
2928 > <HydrogenBondAcceptors>
2929 5
2930
2931 > <SLogP>
2932 4.27
2933
2934 > <SMR>
2935 97.49
2936
2937 > <TPSA>
2938 89.06
2939
2940 > <Fsp3Carbons>
2941 0.75
2942
2943 > <Sp3Carbons>
2944 15
2945
2946 > <MolecularComplexity>
2947 44
2948
2949 $$$$
2950 Itasetron
2951 NPC 12051113412D
2952
2953 22 25 0 0 0 0 999 V2000
2954 -1.1684 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2955 -1.8864 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2956 -1.8913 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2957 -1.1789 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2958 -0.4589 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2959 -0.4598 -2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2960 0.3245 -2.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2961 0.6049 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2962 1.4196 -3.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2963 0.0717 -4.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2964 1.6983 -4.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2965 2.5112 -4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2966 2.9581 -5.1040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2967 1.1171 -4.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2968 2.6974 -5.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2969 1.2182 -5.7320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2970 1.9225 -6.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2971 1.9472 -4.8613 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
2972 2.1780 -5.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2973 0.3260 -1.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2974 0.8102 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2975 1.6352 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2976 8 9 1 0 0 0 0
2977 8 10 2 0 0 0 0
2978 1 2 2 0 0 0 0
2979 11 9 1 6 0 0 0
2980 11 12 1 0 0 0 0
2981 2 3 1 0 0 0 0
2982 12 13 1 0 0 0 0
2983 11 14 1 0 0 0 0
2984 3 4 2 0 0 0 0
2985 13 15 1 0 0 0 0
2986 14 16 1 0 0 0 0
2987 15 17 1 0 0 0 0
2988 16 17 1 0 0 0 0
2989 13 18 1 1 0 0 0
2990 16 18 1 1 0 0 0
2991 18 19 1 0 0 0 0
2992 4 6 1 0 0 0 0
2993 7 8 1 0 0 0 0
2994 5 1 1 0 0 0 0
2995 6 7 1 0 0 0 0
2996 5 6 2 0 0 0 0
2997 20 5 1 0 0 0 0
2998 7 21 1 0 0 0 0
2999 20 21 1 0 0 0 0
3000 21 22 2 0 0 0 0
3001 M END
3002 > <Name>
3003 Itasetron
3004
3005 > <MolecularFormula>
3006 C16H20N4O2
3007
3008 > <MolecularWeight>
3009 300.36
3010
3011 > <ExactMass>
3012 300.1586
3013
3014 > <HeavyAtoms>
3015 22
3016
3017 > <Rings>
3018 4
3019
3020 > <AromaticRings>
3021 2
3022
3023 > <MolecularVolume>
3024 262.50
3025
3026 > <RotatableBonds>
3027 3
3028
3029 > <HydrogenBondDonors>
3030 2
3031
3032 > <HydrogenBondAcceptors>
3033 6
3034
3035 > <SLogP>
3036 3.11
3037
3038 > <SMR>
3039 85.66
3040
3041 > <TPSA>
3042 70.13
3043
3044 > <Fsp3Carbons>
3045 0.50
3046
3047 > <Sp3Carbons>
3048 8
3049
3050 > <MolecularComplexity>
3051 65
3052
3053 $$$$
3054 Oxymesterone
3055 NPC 12051113412D
3056
3057 26 29 0 0 0 0 999 V2000
3058 3.6694 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3059 3.6694 -5.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3060 4.3820 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3061 4.3820 -3.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3062 5.0945 -4.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3063 5.0910 -5.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3064 5.8003 -5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3065 6.5176 -5.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3066 5.8073 -3.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3067 6.5172 -4.2993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3068 6.5342 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3069 5.8126 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3070 7.2441 -3.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3071 7.2302 -3.8943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3072 8.6491 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3073 8.6629 -3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3074 7.9582 -2.6689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3075 4.3829 -6.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3076 2.9550 -5.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3077 5.0871 -3.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3078 7.2387 -2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3079 8.7190 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3080 7.9351 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3081 5.8001 -4.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3082 7.4388 -4.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3083 6.5090 -3.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3084 13 11 1 0 0 0 0
3085 11 12 1 0 0 0 0
3086 13 14 1 0 0 0 0
3087 1 2 1 0 0 0 0
3088 1 4 1 0 0 0 0
3089 2 3 1 0 0 0 0
3090 5 9 1 0 0 0 0
3091 6 7 1 0 0 0 0
3092 15 16 1 0 0 0 0
3093 16 17 1 0 0 0 0
3094 17 13 1 0 0 0 0
3095 14 15 1 0 0 0 0
3096 7 8 1 0 0 0 0
3097 3 18 1 0 0 0 0
3098 8 10 1 0 0 0 0
3099 2 19 2 0 0 0 0
3100 9 10 1 0 0 0 0
3101 5 20 1 1 0 0 0
3102 3 6 2 0 0 0 0
3103 13 21 1 1 0 0 0
3104 5 4 1 0 0 0 0
3105 17 22 1 1 0 0 0
3106 5 6 1 0 0 0 0
3107 17 23 1 6 0 0 0
3108 9 24 1 6 0 0 0
3109 9 12 1 0 0 0 0
3110 14 25 1 6 0 0 0
3111 10 14 1 0 0 0 0
3112 10 26 1 1 0 0 0
3113 M END
3114 > <Name>
3115 Oxymesterone
3116
3117 > <MolecularFormula>
3118 C20H30O3
3119
3120 > <MolecularWeight>
3121 318.45
3122
3123 > <ExactMass>
3124 318.2195
3125
3126 > <HeavyAtoms>
3127 23
3128
3129 > <Rings>
3130 4
3131
3132 > <AromaticRings>
3133 0
3134
3135 > <MolecularVolume>
3136 326.21
3137
3138 > <RotatableBonds>
3139 0
3140
3141 > <HydrogenBondDonors>
3142 2
3143
3144 > <HydrogenBondAcceptors>
3145 3
3146
3147 > <SLogP>
3148 4.44
3149
3150 > <SMR>
3151 89.42
3152
3153 > <TPSA>
3154 57.53
3155
3156 > <Fsp3Carbons>
3157 0.85
3158
3159 > <Sp3Carbons>
3160 17
3161
3162 > <MolecularComplexity>
3163 42
3164
3165 $$$$
3166 Aztreonam
3167 NPC 12051113412D
3168
3169 28 29 0 0 0 0 999 V2000
3170 0.2495 1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3171 1.0745 1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3172 0.2495 2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3173 -0.3339 0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3174 1.0745 2.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3175 1.6578 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3176 -0.3339 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3177 -0.1204 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3178 1.6578 2.7775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3179 -0.7038 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3180 0.6765 -0.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3181 1.0745 3.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3182 2.2412 2.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3183 2.2412 3.3608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3184 -1.5006 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3185 -0.4902 -1.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3186 -1.7963 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3187 -2.1418 -0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3188 0.3067 -1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3189 -2.6202 0.3460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3190 -2.8337 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3191 0.5202 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3192 -3.6039 -0.7465 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
3193 0.7337 -3.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3194 1.3171 -2.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3195 -0.2767 -2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3196 1.5306 -3.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3197 0.1504 -3.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3198 1 2 1 0 0 0 0
3199 1 3 1 0 0 0 0
3200 1 4 1 6 0 0 0
3201 2 5 1 0 0 0 0
3202 2 6 1 1 0 0 0
3203 3 7 2 0 0 0 0
3204 4 8 1 0 0 0 0
3205 5 9 1 0 0 0 0
3206 8 10 1 0 0 0 0
3207 8 11 2 0 0 0 0
3208 9 12 2 0 0 0 0
3209 9 13 2 0 0 0 0
3210 9 14 1 0 0 0 0
3211 10 15 1 0 0 0 0
3212 10 16 2 0 0 0 0
3213 15 17 2 0 0 0 0
3214 15 18 1 0 0 0 0
3215 16 19 1 0 0 0 0
3216 17 20 1 0 0 0 0
3217 18 21 2 0 0 0 0
3218 19 22 1 0 0 0 0
3219 21 23 1 0 0 0 0
3220 22 24 1 0 0 0 0
3221 22 25 1 0 0 0 0
3222 22 26 1 0 0 0 0
3223 24 27 1 0 0 0 0
3224 24 28 2 0 0 0 0
3225 3 5 1 0 0 0 0
3226 20 21 1 0 0 0 0
3227 M CHG 2 14 -1 23 1
3228 M END
3229 > <Name>
3230 Aztreonam
3231
3232 > <MolecularFormula>
3233 C13H17N5O8S2
3234
3235 > <MolecularWeight>
3236 435.43
3237
3238 > <ExactMass>
3239 435.0519
3240
3241 > <HeavyAtoms>
3242 28
3243
3244 > <Rings>
3245 2
3246
3247 > <AromaticRings>
3248 1
3249
3250 > <MolecularVolume>
3251 344.34
3252
3253 > <RotatableBonds>
3254 7
3255
3256 > <HydrogenBondDonors>
3257 3
3258
3259 > <HydrogenBondAcceptors>
3260 13
3261
3262 > <SLogP>
3263 -0.28
3264
3265 > <SMR>
3266 95.65
3267
3268 > <TPSA>
3269 206.03
3270
3271 > <Fsp3Carbons>
3272 0.46
3273
3274 > <Sp3Carbons>
3275 6
3276
3277 > <MolecularComplexity>
3278 86
3279
3280 $$$$
3281 Tesaglitazar
3282 NPC 12051113412D
3283
3284 28 29 0 0 1 0 999 V2000
3285 1.2503 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3286 0.5359 -3.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3287 -0.1786 -2.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3288 -0.8931 -3.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3289 -1.6076 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3290 -1.6076 -1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3291 -0.8931 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3292 -0.8931 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3293 -1.6076 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3294 -1.6076 0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3295 -0.8931 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3296 -0.8931 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3297 -0.1786 2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3298 0.5359 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3299 1.2503 2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3300 1.2503 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3301 1.9648 3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3302 2.6793 3.0201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3303 3.0918 3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3304 2.2668 2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3305 3.3937 2.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3306 0.5359 3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3307 -0.1786 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3308 -2.3220 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3309 -2.3220 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3310 -0.8931 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3311 -1.6076 -4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3312 -0.1786 -4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3313 1 2 1 0 0 0 0
3314 2 3 1 0 0 0 0
3315 4 3 1 6 0 0 0
3316 4 5 1 0 0 0 0
3317 5 6 1 0 0 0 0
3318 6 7 1 0 0 0 0
3319 7 8 2 0 0 0 0
3320 8 9 1 0 0 0 0
3321 9 10 1 0 0 0 0
3322 10 11 1 0 0 0 0
3323 11 12 1 0 0 0 0
3324 12 13 1 0 0 0 0
3325 13 14 1 0 0 0 0
3326 14 15 2 0 0 0 0
3327 15 16 1 0 0 0 0
3328 16 17 1 0 0 0 0
3329 17 18 1 0 0 0 0
3330 18 19 1 0 0 0 0
3331 18 20 2 0 0 0 0
3332 18 21 2 0 0 0 0
3333 16 22 2 0 0 0 0
3334 22 23 1 0 0 0 0
3335 13 23 2 0 0 0 0
3336 9 24 2 0 0 0 0
3337 24 25 1 0 0 0 0
3338 6 25 2 0 0 0 0
3339 4 26 1 0 0 0 0
3340 26 27 1 0 0 0 0
3341 26 28 2 0 0 0 0
3342 M END
3343 > <Name>
3344 Tesaglitazar
3345
3346 > <MolecularFormula>
3347 C20H24O7S
3348
3349 > <MolecularWeight>
3350 408.47
3351
3352 > <ExactMass>
3353 408.1243
3354
3355 > <HeavyAtoms>
3356 28
3357
3358 > <Rings>
3359 2
3360
3361 > <AromaticRings>
3362 2
3363
3364 > <MolecularVolume>
3365 369.60
3366
3367 > <RotatableBonds>
3368 11
3369
3370 > <HydrogenBondDonors>
3371 1
3372
3373 > <HydrogenBondAcceptors>
3374 7
3375
3376 > <SLogP>
3377 4.62
3378
3379 > <SMR>
3380 105.84
3381
3382 > <TPSA>
3383 99.13
3384
3385 > <Fsp3Carbons>
3386 0.35
3387
3388 > <Sp3Carbons>
3389 7
3390
3391 > <MolecularComplexity>
3392 61
3393
3394 $$$$
3395 Prazocillin
3396 NPC 12051113412D
3397
3398 33 36 0 0 0 0 999 V2000
3399 1.7583 -0.3792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3400 1.7583 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3401 -1.7514 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3402 -1.7526 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3403 -1.0378 -3.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3404 -0.3213 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3405 -0.3242 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3406 -1.0396 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3407 -2.4708 -1.9833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3408 0.3875 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3409 -1.0416 -0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3410 -0.3756 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3411 -0.6329 0.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3412 -1.4579 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3413 -1.7106 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3414 -0.0500 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3415 0.3333 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3416 0.3292 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3417 1.0458 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3418 1.0417 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3419 2.5833 -0.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3420 2.5833 -1.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3421 4.0077 -1.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3422 4.0077 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3423 3.2932 0.0379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3424 4.4125 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3425 4.8000 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3426 4.7167 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3427 5.4292 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3428 4.7125 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3429 2.5792 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3430 1.7583 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3431 4.0077 -2.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3432 15 11 1 0 0 0 0
3433 8 11 1 0 0 0 0
3434 1 2 1 0 0 0 0
3435 13 16 1 0 0 0 0
3436 7 8 2 0 0 0 0
3437 12 17 1 0 0 0 0
3438 8 3 1 0 0 0 0
3439 17 18 2 0 0 0 0
3440 3 4 2 0 0 0 0
3441 17 19 1 0 0 0 0
3442 1 19 1 6 0 0 0
3443 3 9 1 0 0 0 0
3444 2 20 2 0 0 0 0
3445 21 22 1 0 0 0 0
3446 2 22 1 0 0 0 0
3447 7 10 1 0 0 0 0
3448 14 15 2 0 0 0 0
3449 4 5 1 0 0 0 0
3450 21 1 1 0 0 0 0
3451 23 24 1 0 0 0 0
3452 24 25 1 0 0 0 0
3453 25 21 1 0 0 0 0
3454 22 23 1 0 0 0 0
3455 12 13 2 0 0 0 0
3456 24 26 1 0 0 0 0
3457 5 6 2 0 0 0 0
3458 24 27 1 0 0 0 0
3459 23 28 1 1 0 0 0
3460 6 7 1 0 0 0 0
3461 28 29 1 0 0 0 0
3462 11 12 1 0 0 0 0
3463 28 30 2 0 0 0 0
3464 13 14 1 0 0 0 0
3465 21 31 1 1 0 0 0
3466 1 32 1 1 0 0 0
3467 23 33 1 6 0 0 0
3468 M END
3469 > <Name>
3470 Prazocillin
3471
3472 > <MolecularFormula>
3473 C19H18Cl2N4O4S
3474
3475 > <MolecularWeight>
3476 469.34
3477
3478 > <ExactMass>
3479 468.0426
3480
3481 > <HeavyAtoms>
3482 30
3483
3484 > <Rings>
3485 4
3486
3487 > <AromaticRings>
3488 2
3489
3490 > <MolecularVolume>
3491 372.99
3492
3493 > <RotatableBonds>
3494 4
3495
3496 > <HydrogenBondDonors>
3497 2
3498
3499 > <HydrogenBondAcceptors>
3500 8
3501
3502 > <SLogP>
3503 3.88
3504
3505 > <SMR>
3506 115.35
3507
3508 > <TPSA>
3509 104.53
3510
3511 > <Fsp3Carbons>
3512 0.37
3513
3514 > <Sp3Carbons>
3515 7
3516
3517 > <MolecularComplexity>
3518 75
3519
3520 $$$$
3521 Cefodizime
3522 NPC 12051113412D
3523
3524 38 41 0 0 0 0 999 V2000
3525 3.7405 -1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3526 2.9436 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3527 2.3602 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3528 2.5737 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3529 3.3706 -0.1335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3530 3.9540 -0.7169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3531 4.7509 -0.9304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3532 4.5373 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3533 2.7300 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3534 3.3134 -3.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3535 1.9331 -2.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3536 4.9498 -2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3537 1.5633 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3538 0.9799 -0.7741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3539 -0.4581 -0.4685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3540 0.1830 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3541 -0.1127 -1.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3542 -0.9365 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3543 -1.1501 -0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3544 -1.4557 -2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3545 -1.9202 -0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3546 -2.5614 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3547 -3.3316 -0.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3548 -2.4323 -1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3549 5.4653 -0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3550 6.1798 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3551 6.1798 -1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3552 6.8943 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3553 7.6087 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3554 8.3233 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3555 8.3233 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3556 6.4818 1.5766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3557 7.3068 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3558 7.5618 0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3559 6.8943 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3560 6.2268 0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3561 7.7917 2.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3562 4.3665 -0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3563 1 2 1 0 0 0 0
3564 2 3 2 0 0 0 0
3565 3 4 1 0 0 0 0
3566 4 5 1 0 0 0 0
3567 5 6 1 0 0 0 0
3568 6 7 1 0 0 0 0
3569 7 8 1 0 0 0 0
3570 1 8 1 0 0 0 0
3571 1 6 1 0 0 0 0
3572 9 10 2 0 0 0 0
3573 9 11 1 0 0 0 0
3574 2 9 1 0 0 0 0
3575 8 12 2 0 0 0 0
3576 15 16 1 0 0 0 0
3577 16 17 2 0 0 0 0
3578 17 18 1 0 0 0 0
3579 18 19 2 0 0 0 0
3580 15 19 1 0 0 0 0
3581 18 20 1 0 0 0 0
3582 22 23 2 0 0 0 0
3583 22 24 1 0 0 0 0
3584 21 22 1 0 0 0 0
3585 19 21 1 0 0 0 0
3586 14 16 1 0 0 0 0
3587 13 14 1 0 0 0 0
3588 3 13 1 0 0 0 0
3589 26 27 2 0 0 0 0
3590 26 28 1 0 0 0 0
3591 30 31 1 0 0 0 0
3592 29 30 1 0 0 0 0
3593 28 29 2 0 0 0 0
3594 32 33 1 0 0 0 0
3595 33 34 2 0 0 0 0
3596 34 35 1 0 0 0 0
3597 35 36 2 0 0 0 0
3598 32 36 1 0 0 0 0
3599 33 37 1 0 0 0 0
3600 28 35 1 0 0 0 0
3601 25 26 1 0 0 0 0
3602 7 25 1 6 0 0 0
3603 6 38 1 1 0 0 0
3604 M END
3605 > <Name>
3606 Cefodizime
3607
3608 > <MolecularFormula>
3609 C20H20N6O7S4
3610
3611 > <MolecularWeight>
3612 584.67
3613
3614 > <ExactMass>
3615 584.0276
3616
3617 > <HeavyAtoms>
3618 37
3619
3620 > <Rings>
3621 4
3622
3623 > <AromaticRings>
3624 2
3625
3626 > <MolecularVolume>
3627 458.49
3628
3629 > <RotatableBonds>
3630 10
3631
3632 > <HydrogenBondDonors>
3633 4
3634
3635 > <HydrogenBondAcceptors>
3636 13
3637
3638 > <SLogP>
3639 2.14
3640
3641 > <SMR>
3642 140.68
3643
3644 > <TPSA>
3645 197.40
3646
3647 > <Fsp3Carbons>
3648 0.35
3649
3650 > <Sp3Carbons>
3651 7
3652
3653 > <MolecularComplexity>
3654 82
3655
3656 $$$$
3657 Hydrocortisone buteprate
3658 NPC 12051113412D
3659
3660 38 41 0 0 0 0 999 V2000
3661 0.7311 0.2884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3662 -0.0394 -0.0066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3663 1.2261 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3664 0.7311 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3665 1.6359 0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3666 -0.0394 -0.7377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3667 -0.7343 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3668 -0.0394 0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3669 0.7212 -1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3670 1.3966 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3671 0.0426 1.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3672 2.3014 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3673 -0.7409 -1.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3674 -1.4654 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3675 1.4228 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3676 2.8324 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3677 2.3014 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3678 -1.4785 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3679 -0.7409 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3680 -2.1801 0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3681 2.1473 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3682 3.5144 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3683 -2.1964 -1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3684 -1.4818 -2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3685 2.1572 3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3686 2.8784 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3687 4.0684 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3688 -2.1964 -2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3689 -2.9078 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3690 -2.1899 -0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3691 2.9078 3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3692 -2.9275 -2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3693 -3.6520 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3694 -3.6520 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3695 -4.3536 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3696 -0.0394 -1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3697 -0.7409 -0.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3698 -1.4785 0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3699 1 2 1 0 0 0 0
3700 1 3 1 0 0 0 0
3701 1 4 1 1 0 0 0
3702 1 5 1 6 0 0 0
3703 2 6 1 0 0 0 0
3704 2 7 1 0 0 0 0
3705 2 8 1 1 0 0 0
3706 3 9 1 0 0 0 0
3707 4 10 1 0 0 0 0
3708 4 11 2 0 0 0 0
3709 5 12 1 0 0 0 0
3710 6 13 1 0 0 0 0
3711 7 14 1 0 0 0 0
3712 10 15 1 0 0 0 0
3713 12 16 1 0 0 0 0
3714 12 17 2 0 0 0 0
3715 13 18 1 0 0 0 0
3716 13 19 1 0 0 0 0
3717 14 20 1 1 0 0 0
3718 15 21 1 0 0 0 0
3719 16 22 1 0 0 0 0
3720 18 23 1 0 0 0 0
3721 19 24 1 0 0 0 0
3722 21 25 1 0 0 0 0
3723 21 26 2 0 0 0 0
3724 22 27 1 0 0 0 0
3725 23 28 1 0 0 0 0
3726 23 29 1 0 0 0 0
3727 23 30 1 1 0 0 0
3728 25 31 1 0 0 0 0
3729 28 32 2 0 0 0 0
3730 29 33 1 0 0 0 0
3731 32 34 1 0 0 0 0
3732 34 35 2 0 0 0 0
3733 6 9 1 0 0 0 0
3734 14 18 1 0 0 0 0
3735 24 28 1 0 0 0 0
3736 33 34 1 0 0 0 0
3737 6 36 1 6 0 0 0
3738 13 37 1 1 0 0 0
3739 14 38 1 6 0 0 0
3740 M END
3741 > <Name>
3742 Hydrocortisone buteprate
3743
3744 > <MolecularFormula>
3745 C28H40O7
3746
3747 > <MolecularWeight>
3748 488.61
3749
3750 > <ExactMass>
3751 488.2774
3752
3753 > <HeavyAtoms>
3754 35
3755
3756 > <Rings>
3757 4
3758
3759 > <AromaticRings>
3760 0
3761
3762 > <MolecularVolume>
3763 491.85
3764
3765 > <RotatableBonds>
3766 9
3767
3768 > <HydrogenBondDonors>
3769 1
3770
3771 > <HydrogenBondAcceptors>
3772 7
3773
3774 > <SLogP>
3775 4.95
3776
3777 > <SMR>
3778 129.60
3779
3780 > <TPSA>
3781 106.97
3782
3783 > <Fsp3Carbons>
3784 0.79
3785
3786 > <Sp3Carbons>
3787 22
3788
3789 > <MolecularComplexity>
3790 47
3791
3792 $$$$
3793 Efegatran
3794 NPC 12051113412D
3795
3796 30 31 0 0 0 0 999 V2000
3797 0.8214 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3798 0.8047 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3799 2.2098 -7.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3800 1.4968 -7.6635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3801 7.2049 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3802 0.0918 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3803 2.9270 -7.6552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3804 7.2007 -8.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3805 1.5177 -5.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3806 2.2057 -6.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3807 -0.6212 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3808 6.4919 -7.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3809 7.9179 -7.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3810 4.3488 -6.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3811 0.0918 -5.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3812 0.1626 -7.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3813 3.6358 -6.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3814 -1.3342 -5.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3815 3.6400 -7.2466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3816 1.2508 -8.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3817 0.4253 -8.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3818 5.7789 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3819 0.8047 -4.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3820 -2.0472 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3821 -1.3342 -5.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3822 4.3530 -7.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3823 5.0659 -7.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3824 -2.0431 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3825 -2.7561 -5.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3826 -2.7602 -5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3827 2 1 1 0 0 0 0
3828 4 3 1 6 0 0 0
3829 4 1 1 0 0 0 0
3830 5 12 1 0 0 0 0
3831 6 2 1 0 0 0 0
3832 7 3 1 0 0 0 0
3833 8 5 2 0 0 0 0
3834 9 2 2 0 0 0 0
3835 10 3 2 0 0 0 0
3836 11 6 1 0 0 0 0
3837 12 22 1 0 0 0 0
3838 13 5 1 0 0 0 0
3839 14 17 2 0 0 0 0
3840 6 15 1 1 0 0 0
3841 16 1 1 0 0 0 0
3842 19 17 1 6 0 0 0
3843 18 11 1 0 0 0 0
3844 19 7 1 0 0 0 0
3845 20 4 1 0 0 0 0
3846 21 16 1 0 0 0 0
3847 22 27 1 0 0 0 0
3848 23 15 1 0 0 0 0
3849 24 18 1 0 0 0 0
3850 25 18 2 0 0 0 0
3851 26 19 1 0 0 0 0
3852 27 26 1 0 0 0 0
3853 28 25 1 0 0 0 0
3854 29 24 2 0 0 0 0
3855 30 29 1 0 0 0 0
3856 20 21 1 0 0 0 0
3857 30 28 2 0 0 0 0
3858 M END
3859 > <Name>
3860 Efegatran
3861
3862 > <MolecularFormula>
3863 C21H32N6O3
3864
3865 > <MolecularWeight>
3866 416.52
3867
3868 > <ExactMass>
3869 416.2536
3870
3871 > <HeavyAtoms>
3872 30
3873
3874 > <Rings>
3875 2
3876
3877 > <AromaticRings>
3878 1
3879
3880 > <MolecularVolume>
3881 410.13
3882
3883 > <RotatableBonds>
3884 12
3885
3886 > <HydrogenBondDonors>
3887 5
3888
3889 > <HydrogenBondAcceptors>
3890 9
3891
3892 > <SLogP>
3893 1.18
3894
3895 > <SMR>
3896 117.39
3897
3898 > <TPSA>
3899 140.41
3900
3901 > <Fsp3Carbons>
3902 0.52
3903
3904 > <Sp3Carbons>
3905 11
3906
3907 > <MolecularComplexity>
3908 58
3909
3910 $$$$
3911 Pazufloxacin
3912 NPC 12051113412D
3913
3914 24 27 0 0 0 0 999 V2000
3915 7.8621 -5.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3916 8.2738 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3917 7.4482 -4.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3918 5.0121 -6.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3919 5.0121 -7.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3920 5.7247 -8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3921 6.4337 -7.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3922 7.1430 -8.0151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3923 7.8603 -7.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3924 7.8638 -6.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3925 6.4374 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3926 7.1500 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3927 7.1481 -5.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3928 6.4343 -5.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3929 5.7210 -5.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3930 5.7265 -6.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3931 6.4298 -4.3032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3932 4.2949 -6.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3933 4.2949 -8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3934 3.5777 -7.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3935 4.2907 -8.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3936 7.1387 -8.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3937 8.5731 -5.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3938 7.9399 -8.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3939 1 3 1 0 0 0 0
3940 2 1 1 0 0 0 0
3941 13 14 1 0 0 0 0
3942 4 16 1 0 0 0 0
3943 14 15 2 0 0 0 0
3944 5 6 2 0 0 0 0
3945 15 16 1 0 0 0 0
3946 16 11 2 0 0 0 0
3947 7 8 1 0 0 0 0
3948 14 17 1 0 0 0 0
3949 8 9 1 0 0 0 0
3950 9 10 1 0 0 0 0
3951 10 12 1 0 0 0 0
3952 6 7 1 0 0 0 0
3953 11 7 1 0 0 0 0
3954 4 18 2 0 0 0 0
3955 11 12 1 0 0 0 0
3956 5 19 1 0 0 0 0
3957 4 5 1 0 0 0 0
3958 19 20 1 0 0 0 0
3959 12 13 2 0 0 0 0
3960 19 21 2 0 0 0 0
3961 8 22 1 6 0 0 0
3962 13 1 1 0 0 0 0
3963 3 2 1 0 0 0 0
3964 1 23 1 0 0 0 0
3965 8 24 1 1 0 0 0
3966 M END
3967 > <Name>
3968 Pazufloxacin
3969
3970 > <MolecularFormula>
3971 C16H15FN2O4
3972
3973 > <MolecularWeight>
3974 318.30
3975
3976 > <ExactMass>
3977 318.1016
3978
3979 > <HeavyAtoms>
3980 23
3981
3982 > <Rings>
3983 4
3984
3985 > <AromaticRings>
3986 2
3987
3988 > <MolecularVolume>
3989 261.51
3990
3991 > <RotatableBonds>
3992 2
3993
3994 > <HydrogenBondDonors>
3995 2
3996
3997 > <HydrogenBondAcceptors>
3998 6
3999
4000 > <SLogP>
4001 2.92
4002
4003 > <SMR>
4004 81.03
4005
4006 > <TPSA>
4007 96.62
4008
4009 > <Fsp3Carbons>
4010 0.38
4011
4012 > <Sp3Carbons>
4013 6
4014
4015 > <MolecularComplexity>
4016 68
4017
4018 $$$$
4019 Belotecan
4020 NPC 12051113412D
4021
4022 32 36 0 0 0 0 999 V2000
4023 0.2393 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4024 1.0538 -2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4025 1.3774 -1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4026 0.8816 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4027 5.1998 -2.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4028 6.0248 -2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4029 5.6123 -2.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4030 4.1831 -2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4031 4.1813 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4032 4.8966 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4033 4.8954 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4034 6.3350 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4035 6.3362 -0.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4036 5.6147 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4037 6.8498 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4038 7.0483 -2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4039 4.1788 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4040 3.4682 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4041 3.4695 -0.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4042 2.6859 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4043 2.6839 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4044 2.2041 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4045 2.3503 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4046 1.5364 -2.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4047 -0.0990 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4048 0.3867 -3.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4049 1.2021 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4050 0.0621 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4051 -0.4341 -0.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4052 -1.2545 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4053 -1.5763 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4054 -1.7512 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4055 6 15 1 0 0 0 0
4056 2 3 1 0 0 0 0
4057 12 16 2 0 0 0 0
4058 18 8 2 0 0 0 0
4059 9 17 2 0 0 0 0
4060 18 19 1 0 0 0 0
4061 8 11 1 0 0 0 0
4062 3 4 1 0 0 0 0
4063 10 9 1 0 0 0 0
4064 19 20 1 0 0 0 0
4065 20 22 1 0 0 0 0
4066 21 18 1 0 0 0 0
4067 9 19 1 0 0 0 0
4068 10 11 2 0 0 0 0
4069 21 22 1 0 0 0 0
4070 22 3 2 0 0 0 0
4071 4 28 1 0 0 0 0
4072 24 23 1 0 0 0 0
4073 23 21 2 0 0 0 0
4074 7 6 1 6 0 0 0
4075 24 2 2 0 0 0 0
4076 5 7 1 0 0 0 0
4077 1 25 2 0 0 0 0
4078 25 26 1 0 0 0 0
4079 26 27 2 0 0 0 0
4080 27 24 1 0 0 0 0
4081 10 14 1 0 0 0 0
4082 11 7 1 0 0 0 0
4083 7 12 1 0 0 0 0
4084 12 13 1 0 0 0 0
4085 28 29 1 0 0 0 0
4086 29 30 1 0 0 0 0
4087 30 31 1 0 0 0 0
4088 13 14 1 0 0 0 0
4089 30 32 1 0 0 0 0
4090 1 2 1 0 0 0 0
4091 M END
4092 > <Name>
4093 Belotecan
4094
4095 > <MolecularFormula>
4096 C25H27N3O4
4097
4098 > <MolecularWeight>
4099 433.50
4100
4101 > <ExactMass>
4102 433.2002
4103
4104 > <HeavyAtoms>
4105 32
4106
4107 > <Rings>
4108 5
4109
4110 > <AromaticRings>
4111 3
4112
4113 > <MolecularVolume>
4114 390.96
4115
4116 > <RotatableBonds>
4117 5
4118
4119 > <HydrogenBondDonors>
4120 2
4121
4122 > <HydrogenBondAcceptors>
4123 7
4124
4125 > <SLogP>
4126 4.09
4127
4128 > <SMR>
4129 122.48
4130
4131 > <TPSA>
4132 95.52
4133
4134 > <Fsp3Carbons>
4135 0.40
4136
4137 > <Sp3Carbons>
4138 10
4139
4140 > <MolecularComplexity>
4141 79
4142
4143 $$$$
4144 Ethyl loflazepate
4145 NPC 12051113412D
4146
4147 25 27 0 0 0 0 999 V2000
4148 6.2029 3.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4149 5.7904 2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4150 4.9654 2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4151 4.5529 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4152 4.9654 1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4153 3.7279 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4154 3.3700 1.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4155 2.5656 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4156 2.3821 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4157 2.9868 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4158 2.8032 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4159 2.0149 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4160 1.4101 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4161 1.5937 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4162 0.9889 0.5309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4163 1.9206 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4164 1.2062 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4165 0.4917 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4166 -0.2228 1.1191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4167 0.4917 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4168 1.2062 2.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4169 1.9206 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4170 2.5656 2.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4171 3.3700 2.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4172 3.8843 3.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4173 1 2 1 0 0 0 0
4174 2 3 1 0 0 0 0
4175 3 4 1 0 0 0 0
4176 4 5 2 0 0 0 0
4177 4 6 1 0 0 0 0
4178 6 7 1 0 0 0 0
4179 7 8 2 0 0 0 0
4180 8 9 1 0 0 0 0
4181 9 10 2 0 0 0 0
4182 10 11 1 0 0 0 0
4183 11 12 2 0 0 0 0
4184 12 13 1 0 0 0 0
4185 13 14 2 0 0 0 0
4186 9 14 1 0 0 0 0
4187 14 15 1 0 0 0 0
4188 8 16 1 0 0 0 0
4189 16 17 2 0 0 0 0
4190 17 18 1 0 0 0 0
4191 18 19 1 0 0 0 0
4192 18 20 2 0 0 0 0
4193 20 21 1 0 0 0 0
4194 21 22 2 0 0 0 0
4195 16 22 1 0 0 0 0
4196 22 23 1 0 0 0 0
4197 23 24 1 0 0 0 0
4198 6 24 1 0 0 0 0
4199 24 25 2 0 0 0 0
4200 M END
4201 > <Name>
4202 Ethyl loflazepate
4203
4204 > <MolecularFormula>
4205 C18H14ClFN2O3
4206
4207 > <MolecularWeight>
4208 360.77
4209
4210 > <ExactMass>
4211 360.0677
4212
4213 > <HeavyAtoms>
4214 25
4215
4216 > <Rings>
4217 3
4218
4219 > <AromaticRings>
4220 2
4221
4222 > <MolecularVolume>
4223 306.97
4224
4225 > <RotatableBonds>
4226 4
4227
4228 > <HydrogenBondDonors>
4229 1
4230
4231 > <HydrogenBondAcceptors>
4232 5
4233
4234 > <SLogP>
4235 3.77
4236
4237 > <SMR>
4238 93.54
4239
4240 > <TPSA>
4241 67.76
4242
4243 > <Fsp3Carbons>
4244 0.17
4245
4246 > <Sp3Carbons>
4247 3
4248
4249 > <MolecularComplexity>
4250 67
4251
4252 $$$$
4253 Febarbamate
4254 NPC 12051113412D
4255
4256 29 30 0 0 0 0 999 V2000
4257 -1.7543 -4.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4258 -1.0398 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4259 -1.0398 -3.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4260 -0.3254 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4261 -0.3254 -2.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4262 0.3891 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4263 0.3891 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4264 1.1036 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4265 1.1036 0.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4266 1.8181 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4267 2.5325 0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4268 1.8181 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4269 1.1036 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4270 1.1036 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4271 0.3891 1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4272 -0.4335 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4273 -0.7902 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4274 0.3891 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4275 -0.3254 0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4276 0.0324 2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4277 0.4982 2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4278 0.1414 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4279 -0.6812 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4280 -1.1470 2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4281 -0.7902 2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4282 -0.3254 -0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4283 -1.0398 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4284 -1.0398 -1.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4285 -1.7543 -0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4286 1 2 1 0 0 0 0
4287 2 3 1 0 0 0 0
4288 3 4 1 0 0 0 0
4289 4 5 1 0 0 0 0
4290 5 6 1 0 0 0 0
4291 6 7 1 0 0 0 0
4292 7 8 1 0 0 0 0
4293 8 9 1 0 0 0 0
4294 9 10 1 0 0 0 0
4295 10 11 2 0 0 0 0
4296 10 12 1 0 0 0 0
4297 12 13 1 0 0 0 0
4298 13 14 2 0 0 0 0
4299 13 15 1 0 0 0 0
4300 15 16 1 0 0 0 0
4301 16 17 1 0 0 0 0
4302 15 18 1 0 0 0 0
4303 9 18 1 0 0 0 0
4304 18 19 2 0 0 0 0
4305 15 20 1 0 0 0 0
4306 20 21 1 0 0 0 0
4307 21 22 2 0 0 0 0
4308 22 23 1 0 0 0 0
4309 23 24 2 0 0 0 0
4310 24 25 1 0 0 0 0
4311 20 25 2 0 0 0 0
4312 7 26 1 0 0 0 0
4313 26 27 1 0 0 0 0
4314 27 28 1 0 0 0 0
4315 27 29 2 0 0 0 0
4316 M END
4317 > <Name>
4318 Febarbamate
4319
4320 > <MolecularFormula>
4321 C20H27N3O6
4322
4323 > <MolecularWeight>
4324 405.44
4325
4326 > <ExactMass>
4327 405.1900
4328
4329 > <HeavyAtoms>
4330 29
4331
4332 > <Rings>
4333 2
4334
4335 > <AromaticRings>
4336 1
4337
4338 > <MolecularVolume>
4339 386.20
4340
4341 > <RotatableBonds>
4342 11
4343
4344 > <HydrogenBondDonors>
4345 2
4346
4347 > <HydrogenBondAcceptors>
4348 9
4349
4350 > <SLogP>
4351 2.83
4352
4353 > <SMR>
4354 105.83
4355
4356 > <TPSA>
4357 128.03
4358
4359 > <Fsp3Carbons>
4360 0.50
4361
4362 > <Sp3Carbons>
4363 10
4364
4365 > <MolecularComplexity>
4366 71
4367
4368 $$$$
4369 Methoserpidine
4370 NPC 12051113412D
4371
4372 47 52 0 0 0 0 999 V2000
4373 0.6900 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4374 0.2018 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4375 -0.4640 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4376 -0.9522 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4377 -0.6184 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4378 0.3535 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4379 1.4734 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4380 1.4693 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4381 2.9045 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4382 2.1888 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4383 2.9003 -0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4384 2.1781 -0.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4385 2.1680 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4386 3.6124 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4387 3.6006 -1.8341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4388 2.8772 -2.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4389 2.8649 -3.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4390 3.5742 -3.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4391 4.2976 -3.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4392 4.3116 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4393 5.0047 -3.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4394 5.7153 -3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4395 5.7112 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4396 6.4252 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4397 6.4214 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4398 5.7050 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4399 4.9909 -1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4400 4.9982 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4401 -0.7979 2.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4402 2.1479 -3.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4403 6.4271 -3.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4404 4.3999 -0.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4405 7.1306 -0.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4406 5.6987 0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4407 -0.3122 2.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4408 2.1413 -4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4409 1.4374 -3.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4410 1.4440 -2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4411 3.5608 -4.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4412 2.8404 -4.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4413 4.3957 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4414 5.2824 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4415 7.1220 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4416 2.1729 -0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4417 2.8722 -1.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4418 3.5923 -2.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4419 0.6834 -0.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4420 3 4 1 0 0 0 0
4421 19 21 1 1 0 0 0
4422 7 10 1 0 0 0 0
4423 21 22 1 0 0 0 0
4424 8 12 1 0 0 0 0
4425 22 23 1 0 0 0 0
4426 11 9 1 0 0 0 0
4427 23 24 1 0 0 0 0
4428 9 10 1 0 0 0 0
4429 24 25 2 0 0 0 0
4430 11 12 1 0 0 0 0
4431 25 26 1 0 0 0 0
4432 26 27 2 0 0 0 0
4433 4 5 2 0 0 0 0
4434 27 28 1 0 0 0 0
4435 28 23 2 0 0 0 0
4436 5 2 1 0 0 0 0
4437 3 29 1 0 0 0 0
4438 17 30 1 1 0 0 0
4439 11 14 1 0 0 0 0
4440 22 31 2 0 0 0 0
4441 12 13 1 0 0 0 0
4442 27 32 1 0 0 0 0
4443 13 16 1 0 0 0 0
4444 25 33 1 0 0 0 0
4445 15 14 1 0 0 0 0
4446 26 34 1 0 0 0 0
4447 15 16 1 0 0 0 0
4448 29 35 1 0 0 0 0
4449 1 6 1 0 0 0 0
4450 30 36 2 0 0 0 0
4451 6 3 2 0 0 0 0
4452 30 37 1 0 0 0 0
4453 37 38 1 0 0 0 0
4454 18 39 1 6 0 0 0
4455 39 40 1 0 0 0 0
4456 32 41 1 0 0 0 0
4457 15 20 1 0 0 0 0
4458 34 42 1 0 0 0 0
4459 16 17 1 0 0 0 0
4460 33 43 1 0 0 0 0
4461 17 18 1 0 0 0 0
4462 12 44 1 1 0 0 0
4463 18 19 1 0 0 0 0
4464 16 45 1 6 0 0 0
4465 19 20 1 0 0 0 0
4466 15 46 1 6 0 0 0
4467 47 8 1 0 0 0 0
4468 7 8 2 0 0 0 0
4469 7 1 1 0 0 0 0
4470 47 2 1 0 0 0 0
4471 1 2 2 0 0 0 0
4472 M END
4473 > <Name>
4474 Methoserpidine
4475
4476 > <MolecularFormula>
4477 C33H40N2O9
4478
4479 > <MolecularWeight>
4480 608.68
4481
4482 > <ExactMass>
4483 608.2734
4484
4485 > <HeavyAtoms>
4486 44
4487
4488 > <Rings>
4489 6
4490
4491 > <AromaticRings>
4492 3
4493
4494 > <MolecularVolume>
4495 549.95
4496
4497 > <RotatableBonds>
4498 10
4499
4500 > <HydrogenBondDonors>
4501 1
4502
4503 > <HydrogenBondAcceptors>
4504 11
4505
4506 > <SLogP>
4507 5.16
4508
4509 > <SMR>
4510 162.62
4511
4512 > <TPSA>
4513 117.78
4514
4515 > <Fsp3Carbons>
4516 0.52
4517
4518 > <Sp3Carbons>
4519 17
4520
4521 > <MolecularComplexity>
4522 66
4523
4524 $$$$
4525 Quadrosilan
4526 NPC 12051113412D
4527
4528 26 28 0 0 0 0 999 V2000
4529 1.6595 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4530 0.9687 0.3962 0.0000 Si 0 0 1 0 0 0 0 0 0 0 0 0
4531 2.3793 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4532 1.6595 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4533 0.9687 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4534 0.4045 0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4535 1.6886 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4536 3.1033 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4537 2.3793 2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4538 0.4730 -0.9999 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
4539 -0.3879 0.9853 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
4540 3.1033 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4541 -0.3547 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4542 -0.1452 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4543 1.1077 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4544 -0.9190 0.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4545 -0.3879 1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4546 -1.0496 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4547 -0.9190 -0.3983 0.0000 Si 0 0 2 0 0 0 0 0 0 0 0 0
4548 -1.6201 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4549 -1.7404 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4550 -2.3337 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4551 -1.6201 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4552 -3.0431 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4553 -2.3337 -2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4554 -3.0431 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4555 2 1 1 1 0 0 0
4556 1 3 2 0 0 0 0
4557 1 4 1 0 0 0 0
4558 2 5 1 0 0 0 0
4559 2 6 1 0 0 0 0
4560 2 7 1 0 0 0 0
4561 3 8 1 0 0 0 0
4562 4 9 2 0 0 0 0
4563 5 10 1 0 0 0 0
4564 6 11 1 0 0 0 0
4565 8 12 2 0 0 0 0
4566 10 13 1 0 0 0 0
4567 10 14 1 0 0 0 0
4568 10 15 1 0 0 0 0
4569 11 16 1 0 0 0 0
4570 11 17 1 0 0 0 0
4571 11 18 1 0 0 0 0
4572 13 19 1 0 0 0 0
4573 19 20 1 1 0 0 0
4574 19 21 1 0 0 0 0
4575 20 22 2 0 0 0 0
4576 20 23 1 0 0 0 0
4577 22 24 1 0 0 0 0
4578 23 25 2 0 0 0 0
4579 24 26 2 0 0 0 0
4580 9 12 1 0 0 0 0
4581 16 19 1 0 0 0 0
4582 25 26 1 0 0 0 0
4583 M END
4584 > <Name>
4585 Quadrosilan
4586
4587 > <MolecularFormula>
4588 C18H28O4Si4
4589
4590 > <MolecularWeight>
4591 420.75
4592
4593 > <ExactMass>
4594 420.1065
4595
4596 > <HeavyAtoms>
4597 26
4598
4599 > <Rings>
4600 3
4601
4602 > <AromaticRings>
4603 2
4604
4605 > <MolecularVolume>
4606 422.44
4607
4608 > <RotatableBonds>
4609 2
4610
4611 > <HydrogenBondDonors>
4612 0
4613
4614 > <HydrogenBondAcceptors>
4615 4
4616
4617 > <SLogP>
4618 3.43
4619
4620 > <SMR>
4621 114.69
4622
4623 > <TPSA>
4624 45.20
4625
4626 > <Fsp3Carbons>
4627 0.33
4628
4629 > <Sp3Carbons>
4630 6
4631
4632 > <MolecularComplexity>
4633 38
4634
4635 $$$$
4636 Eletriptan
4637 NPC 12051113412D
4638
4639 27 30 0 0 0 0 999 V2000
4640 1.3402 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4641 1.3390 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4642 2.0539 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4643 2.0521 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4644 2.7674 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4645 2.7663 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4646 4.1966 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4647 4.1978 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4648 3.4809 0.6798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4649 4.7791 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4650 5.5763 -0.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4651 6.2194 -1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4652 6.9119 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4653 6.6995 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4654 5.8757 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4655 0.6242 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4656 0.6235 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4657 -0.0913 -2.2178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4658 -0.5032 -1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4659 0.3207 -2.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4660 -0.8061 -2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4661 6.1767 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4662 -0.8067 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4663 -1.5215 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4664 -2.2357 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4665 -2.2350 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4666 -1.5202 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4667 2 3 1 0 0 0 0
4668 3 6 2 0 0 0 0
4669 1 2 2 0 0 0 0
4670 11 12 1 0 0 0 0
4671 13 14 1 0 0 0 0
4672 15 11 1 0 0 0 0
4673 5 4 2 0 0 0 0
4674 2 16 1 0 0 0 0
4675 7 8 2 0 0 0 0
4676 16 17 1 0 0 0 0
4677 8 9 1 0 0 0 0
4678 17 18 1 0 0 0 0
4679 9 5 1 0 0 0 0
4680 18 19 2 0 0 0 0
4681 6 7 1 0 0 0 0
4682 18 20 2 0 0 0 0
4683 4 1 1 0 0 0 0
4684 18 21 1 0 0 0 0
4685 7 10 1 0 0 0 0
4686 12 22 1 0 0 0 0
4687 5 6 1 0 0 0 0
4688 21 23 2 0 0 0 0
4689 11 10 1 1 0 0 0
4690 23 24 1 0 0 0 0
4691 14 15 1 0 0 0 0
4692 24 25 2 0 0 0 0
4693 25 26 1 0 0 0 0
4694 12 13 1 0 0 0 0
4695 26 27 2 0 0 0 0
4696 27 21 1 0 0 0 0
4697 M END
4698 > <Name>
4699 Eletriptan
4700
4701 > <MolecularFormula>
4702 C22H26N2O2S
4703
4704 > <MolecularWeight>
4705 382.52
4706
4707 > <ExactMass>
4708 382.1715
4709
4710 > <HeavyAtoms>
4711 27
4712
4713 > <Rings>
4714 4
4715
4716 > <AromaticRings>
4717 3
4718
4719 > <MolecularVolume>
4720 346.63
4721
4722 > <RotatableBonds>
4723 6
4724
4725 > <HydrogenBondDonors>
4726 1
4727
4728 > <HydrogenBondAcceptors>
4729 4
4730
4731 > <SLogP>
4732 5.60
4733
4734 > <SMR>
4735 111.32
4736
4737 > <TPSA>
4738 53.17
4739
4740 > <Fsp3Carbons>
4741 0.36
4742
4743 > <Sp3Carbons>
4744 8
4745
4746 > <MolecularComplexity>
4747 67
4748
4749 $$$$
4750 Cefuroxime pivoxetil
4751 NPC 12051113412D
4752
4753 39 41 0 0 1 0 999 V2000
4754 4.5377 3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4755 3.7408 3.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4756 3.1575 2.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4757 2.3606 2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4758 1.7772 2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4759 0.9803 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4760 1.9908 1.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4761 1.4074 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4762 0.5824 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4763 -0.1321 1.2937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4764 -0.8465 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4765 -0.8465 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4766 -1.5610 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4767 -2.2755 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4768 -2.9900 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4769 -2.9900 -1.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4770 -3.7044 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4771 -0.1321 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4772 0.5824 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4773 1.4074 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4774 1.9908 -0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4775 -0.1321 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4776 0.5824 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4777 -0.8465 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4778 -0.8465 -2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4779 -0.1321 -2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4780 -1.5610 -2.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4781 -1.5610 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4782 -0.8465 -4.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4783 -2.2755 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4784 -1.8630 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4785 -2.6880 -3.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4786 -2.9900 -4.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4787 -3.7044 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4788 2.1471 3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4789 2.6663 4.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4790 2.2169 4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4791 1.4200 4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4792 1.3769 3.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4793 1 2 1 0 0 0 0
4794 3 2 1 4 0 0 0
4795 3 4 2 0 0 0 0
4796 4 5 1 0 0 0 0
4797 5 6 2 0 0 0 0
4798 5 7 1 0 0 0 0
4799 8 7 1 6 0 0 0
4800 8 9 1 0 0 0 0
4801 9 10 1 6 0 0 0
4802 10 11 1 0 0 0 0
4803 11 12 1 0 0 0 0
4804 12 13 1 0 0 0 0
4805 13 14 1 0 0 0 0
4806 14 15 1 0 0 0 0
4807 15 16 1 0 0 0 0
4808 15 17 2 0 0 0 0
4809 12 18 2 0 0 0 0
4810 18 19 1 0 0 0 0
4811 9 19 1 0 0 0 0
4812 19 20 1 0 0 0 0
4813 8 20 1 0 0 0 0
4814 20 21 2 0 0 0 0
4815 18 22 1 0 0 0 0
4816 22 23 2 0 0 0 0
4817 22 24 1 0 0 0 0
4818 24 25 1 0 0 0 0
4819 25 26 1 0 0 0 0
4820 25 27 1 0 0 0 0
4821 27 28 1 0 0 0 0
4822 28 29 2 0 0 0 0
4823 28 30 1 0 0 0 0
4824 30 31 1 0 0 0 0
4825 30 32 1 0 0 0 0
4826 30 33 1 0 0 0 0
4827 33 34 1 0 0 0 0
4828 4 35 1 0 0 0 0
4829 35 36 2 0 0 0 0
4830 36 37 1 0 0 0 0
4831 37 38 2 0 0 0 0
4832 38 39 1 0 0 0 0
4833 35 39 1 0 0 0 0
4834 M END
4835 > <Name>
4836 Cefuroxime pivoxetil
4837
4838 > <MolecularFormula>
4839 C23H28N4O11S
4840
4841 > <MolecularWeight>
4842 568.55
4843
4844 > <ExactMass>
4845 568.1475
4846
4847 > <HeavyAtoms>
4848 39
4849
4850 > <Rings>
4851 3
4852
4853 > <AromaticRings>
4854 1
4855
4856 > <MolecularVolume>
4857 493.92
4858
4859 > <RotatableBonds>
4860 14
4861
4862 > <HydrogenBondDonors>
4863 2
4864
4865 > <HydrogenBondAcceptors>
4866 15
4867
4868 > <SLogP>
4869 1.95
4870
4871 > <SMR>
4872 135.60
4873
4874 > <TPSA>
4875 198.29
4876
4877 > <Fsp3Carbons>
4878 0.48
4879
4880 > <Sp3Carbons>
4881 11
4882
4883 > <MolecularComplexity>
4884 83
4885
4886 $$$$
4887 Buparvaquone
4888 NPC 12051113412D
4889
4890 24 26 0 0 0 0 999 V2000
4891 11.1915 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4892 11.6001 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4893 10.7829 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4894 11.9082 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4895 10.4748 -7.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4896 10.4703 -7.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4897 9.7536 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4898 9.0414 -7.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4899 9.0459 -7.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4900 9.7626 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4901 8.3247 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4902 7.6102 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4903 6.8957 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4904 6.1813 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4905 5.4668 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4906 4.7523 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4907 4.7523 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4908 5.4668 -8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4909 6.1813 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4910 6.8957 -8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4911 7.6102 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4912 8.3247 -8.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4913 6.8957 -9.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4914 6.8957 -5.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4915 1 2 1 0 0 0 0
4916 1 3 1 0 0 0 0
4917 1 4 1 0 0 0 0
4918 1 5 1 0 0 0 0
4919 5 6 1 0 0 0 0
4920 6 7 1 0 0 0 0
4921 7 8 1 0 0 0 0
4922 8 9 1 0 0 0 0
4923 9 10 1 0 0 0 0
4924 5 10 1 0 0 0 0
4925 8 11 1 0 0 0 0
4926 11 12 1 0 0 0 0
4927 12 13 1 0 0 0 0
4928 13 14 1 0 0 0 0
4929 14 15 2 0 0 0 0
4930 15 16 1 0 0 0 0
4931 16 17 2 0 0 0 0
4932 17 18 1 0 0 0 0
4933 18 19 2 0 0 0 0
4934 14 19 1 0 0 0 0
4935 19 20 1 0 0 0 0
4936 20 21 1 0 0 0 0
4937 12 21 2 0 0 0 0
4938 21 22 1 0 0 0 0
4939 20 23 2 0 0 0 0
4940 13 24 2 0 0 0 0
4941 M END
4942 > <Name>
4943 Buparvaquone
4944
4945 > <MolecularFormula>
4946 C21H26O3
4947
4948 > <MolecularWeight>
4949 326.43
4950
4951 > <ExactMass>
4952 326.1882
4953
4954 > <HeavyAtoms>
4955 24
4956
4957 > <Rings>
4958 3
4959
4960 > <AromaticRings>
4961 1
4962
4963 > <MolecularVolume>
4964 334.41
4965
4966 > <RotatableBonds>
4967 3
4968
4969 > <HydrogenBondDonors>
4970 1
4971
4972 > <HydrogenBondAcceptors>
4973 3
4974
4975 > <SLogP>
4976 5.12
4977
4978 > <SMR>
4979 94.28
4980
4981 > <TPSA>
4982 54.37
4983
4984 > <Fsp3Carbons>
4985 0.52
4986
4987 > <Sp3Carbons>
4988 11
4989
4990 > <MolecularComplexity>
4991 41
4992
4993 $$$$
4994 Dexloxiglumide
4995 NPC 12051113412D
4996
4997 30 30 0 0 0 0 999 V2000
4998 -3.4868 -3.5034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4999 -2.7728 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5000 -2.0545 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5001 -1.3409 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5002 -1.3451 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5003 -2.0688 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5004 -2.7794 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5005 -2.0628 -4.3219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5006 -0.6389 -1.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5007 0.0794 -2.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5008 0.7892 -1.8207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5009 1.5075 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5010 2.2173 -1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5011 2.9356 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5012 3.6455 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5013 -0.6431 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5014 0.7850 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5015 0.0668 -0.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5016 1.4991 -0.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5017 2.2131 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5018 2.9272 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5019 3.6413 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5020 4.3553 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5021 5.0694 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5022 1.4991 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5023 2.2131 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5024 2.2131 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5025 2.9272 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5026 3.6413 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5027 2.9314 -3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5028 14 15 1 0 0 0 0
5029 3 4 1 0 0 0 0
5030 9 16 2 0 0 0 0
5031 3 8 1 0 0 0 0
5032 11 17 1 6 0 0 0
5033 17 18 2 0 0 0 0
5034 5 9 1 0 0 0 0
5035 17 19 1 0 0 0 0
5036 4 5 2 0 0 0 0
5037 19 20 1 0 0 0 0
5038 9 10 1 0 0 0 0
5039 20 21 1 0 0 0 0
5040 2 3 2 0 0 0 0
5041 21 22 1 0 0 0 0
5042 10 11 1 0 0 0 0
5043 22 23 1 0 0 0 0
5044 5 6 1 0 0 0 0
5045 23 24 1 0 0 0 0
5046 11 12 1 0 0 0 0
5047 19 25 1 0 0 0 0
5048 1 2 1 0 0 0 0
5049 25 26 1 0 0 0 0
5050 12 13 1 0 0 0 0
5051 26 27 1 0 0 0 0
5052 6 7 2 0 0 0 0
5053 27 28 1 0 0 0 0
5054 13 14 1 0 0 0 0
5055 28 29 1 0 0 0 0
5056 7 2 1 0 0 0 0
5057 14 30 2 0 0 0 0
5058 M END
5059 > <Name>
5060 Dexloxiglumide
5061
5062 > <MolecularFormula>
5063 C21H30Cl2N2O5
5064
5065 > <MolecularWeight>
5066 461.38
5067
5068 > <ExactMass>
5069 460.1532
5070
5071 > <HeavyAtoms>
5072 30
5073
5074 > <Rings>
5075 1
5076
5077 > <AromaticRings>
5078 1
5079
5080 > <MolecularVolume>
5081 429.13
5082
5083 > <RotatableBonds>
5084 14
5085
5086 > <HydrogenBondDonors>
5087 2
5088
5089 > <HydrogenBondAcceptors>
5090 7
5091
5092 > <SLogP>
5093 5.15
5094
5095 > <SMR>
5096 119.17
5097
5098 > <TPSA>
5099 95.94
5100
5101 > <Fsp3Carbons>
5102 0.57
5103
5104 > <Sp3Carbons>
5105 12
5106
5107 > <MolecularComplexity>
5108 60
5109
5110 $$$$
5111 Alcuronium
5112 NPC 12051113412D
5113
5114 56 66 0 0 1 0 999 V2000
5115 -0.1604 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5116 -0.7437 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5117 -2.1521 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5118 -1.5687 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5119 -0.7437 0.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5120 -0.1604 1.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5121 -0.3693 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5122 0.5747 0.7442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5123 0.4884 2.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5124 1.2666 1.1935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5125 1.2234 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5126 -3.5810 1.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5127 -3.5810 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5128 -2.8666 0.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5129 -2.6950 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5130 -2.1521 1.9437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5131 -1.5687 2.5271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5132 -2.0239 4.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5133 -2.8444 4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5134 -3.1799 3.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5135 -1.8746 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5136 -1.5390 4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5137 -0.6649 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5138 -0.1457 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5139 0.6692 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5140 0.9648 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5141 0.4456 -0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5142 -3.0381 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5143 -3.8586 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5144 -4.1942 2.4958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5145 -2.8666 2.3563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5146 0.7881 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5147 1.6120 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5148 1.9077 0.6742 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5149 -3.9806 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5150 -3.9806 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5151 1.6942 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5152 1.6942 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5153 2.3002 2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5154 2.1184 3.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5155 2.6811 4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5156 2.7316 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5157 3.1061 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5158 3.9299 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5159 -4.6059 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5160 -4.4524 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5161 -5.0330 -0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5162 -5.0166 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5163 -5.3718 3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5164 -6.1942 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5165 0.4884 2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5166 0.7025 1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5167 -2.8666 0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5168 -3.0753 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5169 -1.6464 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5170 -0.6661 1.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5171 1 2 2 0 0 0 0
5172 2 17 1 0 0 0 0
5173 3 4 2 0 0 0 0
5174 4 5 1 0 0 0 0
5175 5 7 1 0 0 0 0
5176 6 5 1 0 0 0 0
5177 27 8 1 0 0 0 0
5178 6 8 1 0 0 0 0
5179 1 6 1 0 0 0 0
5180 9 1 1 0 0 0 0
5181 11 9 1 0 0 0 0
5182 10 11 1 0 0 0 0
5183 14 3 1 0 0 0 0
5184 3 16 1 0 0 0 0
5185 12 13 1 0 0 0 0
5186 13 14 1 0 0 0 0
5187 15 31 1 0 0 0 0
5188 21 17 1 0 0 0 0
5189 31 16 1 0 0 0 0
5190 16 17 1 0 0 0 0
5191 20 15 1 0 0 0 0
5192 18 19 1 0 0 0 0
5193 18 22 2 0 0 0 0
5194 19 20 2 0 0 0 0
5195 21 22 1 0 0 0 0
5196 15 21 2 0 0 0 0
5197 7 23 1 0 0 0 0
5198 23 24 2 0 0 0 0
5199 24 25 1 0 0 0 0
5200 25 26 2 0 0 0 0
5201 26 27 1 0 0 0 0
5202 7 27 2 0 0 0 0
5203 30 12 1 0 0 0 0
5204 28 29 1 0 0 0 0
5205 29 30 1 0 0 0 0
5206 12 31 1 0 0 0 0
5207 10 34 1 0 0 0 0
5208 10 8 1 0 0 0 0
5209 32 33 1 0 0 0 0
5210 33 34 1 0 0 0 0
5211 30 35 1 0 0 0 0
5212 35 36 1 0 0 0 0
5213 36 14 1 0 0 0 0
5214 34 37 1 0 0 0 0
5215 37 38 1 0 0 0 0
5216 9 38 1 0 0 0 0
5217 38 39 2 0 0 0 0
5218 39 40 1 0 0 0 0
5219 40 41 1 0 0 0 0
5220 34 42 1 0 0 0 0
5221 42 43 1 0 0 0 0
5222 43 44 2 0 0 0 0
5223 36 45 2 0 0 0 0
5224 45 46 1 0 0 0 0
5225 46 47 1 0 0 0 0
5226 30 48 1 0 0 0 0
5227 48 49 1 0 0 0 0
5228 49 50 2 0 0 0 0
5229 31 28 1 6 0 0 0
5230 8 32 1 6 0 0 0
5231 9 51 1 1 0 0 0
5232 10 52 1 1 0 0 0
5233 14 53 1 1 0 0 0
5234 12 54 1 1 0 0 0
5235 16 55 1 6 0 0 0
5236 6 56 1 6 0 0 0
5237 M CHG 2 30 1 34 1
5238 M END
5239 > <Name>
5240 Alcuronium
5241
5242 > <MolecularFormula>
5243 C44H50N4O2+2
5244
5245 > <MolecularWeight>
5246 666.89
5247
5248 > <ExactMass>
5249 666.3934
5250
5251 > <HeavyAtoms>
5252 50
5253
5254 > <Rings>
5255 11
5256
5257 > <AromaticRings>
5258 2
5259
5260 > <MolecularVolume>
5261 644.54
5262
5263 > <RotatableBonds>
5264 6
5265
5266 > <HydrogenBondDonors>
5267 2
5268
5269 > <HydrogenBondAcceptors>
5270 6
5271
5272 > <SLogP>
5273 8.90
5274
5275 > <SMR>
5276 204.39
5277
5278 > <TPSA>
5279 46.94
5280
5281 > <Fsp3Carbons>
5282 0.45
5283
5284 > <Sp3Carbons>
5285 20
5286
5287 > <MolecularComplexity>
5288 56
5289
5290 $$$$
5291 Allylestrenol
5292 NPC 12051113412D
5293
5294 26 29 0 0 0 0 999 V2000
5295 0.5147 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5296 0.5147 0.6293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5297 -0.1781 -0.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5298 1.2993 0.8843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5299 -0.1781 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5300 0.5147 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5301 -0.9001 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5302 -0.1781 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5303 2.2749 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5304 1.2993 1.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5305 -0.9001 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5306 -1.6196 -0.5805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5307 -0.9001 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5308 -1.6196 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5309 -2.3270 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5310 -2.3270 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5311 -3.0416 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5312 -3.0416 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5313 -1.6196 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5314 -0.1781 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5315 -0.9001 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5316 0.5147 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5317 1.2993 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5318 1.7842 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5319 2.6874 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5320 3.5124 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5321 1 3 1 0 0 0 0
5322 2 5 1 0 0 0 0
5323 2 6 1 1 0 0 0
5324 3 7 1 0 0 0 0
5325 3 8 1 0 0 0 0
5326 4 9 1 6 0 0 0
5327 4 10 1 1 0 0 0
5328 5 11 1 0 0 0 0
5329 7 12 1 0 0 0 0
5330 8 13 1 0 0 0 0
5331 12 14 1 0 0 0 0
5332 12 15 1 0 0 0 0
5333 14 16 2 0 0 0 0
5334 15 17 1 0 0 0 0
5335 16 18 1 0 0 0 0
5336 7 11 1 0 0 0 0
5337 13 14 1 0 0 0 0
5338 17 18 1 0 0 0 0
5339 12 19 1 1 0 0 0
5340 3 20 1 1 0 0 0
5341 7 21 1 6 0 0 0
5342 1 22 1 6 0 0 0
5343 4 2 1 0 0 0 0
5344 2 1 1 0 0 0 0
5345 1 23 1 0 0 0 0
5346 23 24 1 0 0 0 0
5347 4 24 1 0 0 0 0
5348 9 25 1 0 0 0 0
5349 25 26 2 0 0 0 0
5350 M END
5351 > <Name>
5352 Allylestrenol
5353
5354 > <MolecularFormula>
5355 C21H32O
5356
5357 > <MolecularWeight>
5358 300.48
5359
5360 > <ExactMass>
5361 300.2453
5362
5363 > <HeavyAtoms>
5364 22
5365
5366 > <Rings>
5367 4
5368
5369 > <AromaticRings>
5370 0
5371
5372 > <MolecularVolume>
5373 325.93
5374
5375 > <RotatableBonds>
5376 2
5377
5378 > <HydrogenBondDonors>
5379 1
5380
5381 > <HydrogenBondAcceptors>
5382 1
5383
5384 > <SLogP>
5385 5.54
5386
5387 > <SMR>
5388 91.98
5389
5390 > <TPSA>
5391 20.23
5392
5393 > <Fsp3Carbons>
5394 0.81
5395
5396 > <Sp3Carbons>
5397 17
5398
5399 > <MolecularComplexity>
5400 40
5401
5402 $$$$
5403 Tiprostanide
5404 NPC 12051113412D
5405
5406 41 43 0 0 0 0 999 V2000
5407 1.4322 -5.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5408 2.1461 -5.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5409 2.8601 -5.8162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5410 3.5741 -5.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5411 4.2881 -5.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5412 5.0020 -5.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5413 5.7160 -5.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5414 6.4300 -5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5415 -0.0702 -5.6532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5416 0.7190 -5.4071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5417 0.7307 -4.5803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5418 -0.0548 -4.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5419 -0.5457 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5420 1.4447 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5421 2.1587 -4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5422 2.8726 -4.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5423 3.5866 -4.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5424 4.3006 -4.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5425 5.0146 -4.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5426 5.7285 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5427 6.4425 -4.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5428 7.1565 -4.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5429 -0.3021 -3.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5430 -0.4885 -6.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5431 2.2171 -6.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5432 3.4446 -6.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5433 5.7267 -3.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5434 7.8710 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5435 8.5845 -4.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5436 8.5840 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5437 7.8640 -2.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5438 7.1534 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5439 9.2942 -2.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5440 10.0082 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5441 10.7222 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5442 10.0100 -4.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5443 11.4404 -3.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5444 12.1538 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5445 12.1496 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5446 11.4260 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5447 10.7155 -2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5448 20 21 1 0 0 0 0
5449 1 2 1 0 0 0 0
5450 21 22 1 0 0 0 0
5451 10 11 1 0 0 0 0
5452 12 23 2 0 0 0 0
5453 11 12 1 0 0 0 0
5454 9 24 1 6 0 0 0
5455 10 1 1 1 0 0 0
5456 12 13 1 0 0 0 0
5457 3 25 1 4 0 0 0
5458 13 9 1 0 0 0 0
5459 3 26 1 4 0 0 0
5460 6 7 1 0 0 0 0
5461 20 27 2 0 0 0 0
5462 11 14 1 6 0 0 0
5463 22 28 2 0 0 0 0
5464 3 4 1 0 0 0 0
5465 28 29 1 0 0 0 0
5466 14 15 1 0 0 0 0
5467 29 30 2 0 0 0 0
5468 7 8 1 0 0 0 0
5469 30 31 1 0 0 0 0
5470 15 16 1 0 0 0 0
5471 31 32 2 0 0 0 0
5472 32 22 1 0 0 0 0
5473 9 10 1 0 0 0 0
5474 30 33 1 0 0 0 0
5475 16 17 1 0 0 0 0
5476 33 34 1 0 0 0 0
5477 34 35 1 0 0 0 0
5478 17 18 1 0 0 0 0
5479 34 36 2 0 0 0 0
5480 4 5 1 0 0 0 0
5481 35 37 2 0 0 0 0
5482 18 19 1 0 0 0 0
5483 37 38 1 0 0 0 0
5484 2 3 1 0 0 0 0
5485 38 39 2 0 0 0 0
5486 19 20 1 0 0 0 0
5487 39 40 1 0 0 0 0
5488 5 6 1 0 0 0 0
5489 40 41 2 0 0 0 0
5490 41 35 1 0 0 0 0
5491 M END
5492 > <Name>
5493 Tiprostanide
5494
5495 > <MolecularFormula>
5496 C33H45NO6S
5497
5498 > <MolecularWeight>
5499 583.78
5500
5501 > <ExactMass>
5502 583.2968
5503
5504 > <HeavyAtoms>
5505 41
5506
5507 > <Rings>
5508 3
5509
5510 > <AromaticRings>
5511 2
5512
5513 > <MolecularVolume>
5514 579.07
5515
5516 > <RotatableBonds>
5517 18
5518
5519 > <HydrogenBondDonors>
5520 3
5521
5522 > <HydrogenBondAcceptors>
5523 7
5524
5525 > <SLogP>
5526 7.71
5527
5528 > <SMR>
5529 166.33
5530
5531 > <TPSA>
5532 112.93
5533
5534 > <Fsp3Carbons>
5535 0.55
5536
5537 > <Sp3Carbons>
5538 18
5539
5540 > <MolecularComplexity>
5541 63
5542
5543 $$$$
5544 Oxitropium
5545 NPC 12051113412D
5546
5547 24 27 0 0 1 0 999 V2000
5548 0.3051 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5549 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5550 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
5551 -0.3203 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5552 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5553 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5554 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5555 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5556 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5557 0.1197 -1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5558 0.8432 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5559 0.8248 -1.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5560 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5561 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5562 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5563 2.5379 -3.5029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5564 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5565 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5566 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5567 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5568 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5569 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5570 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5571 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5572 1 2 1 0 0 0 0
5573 2 3 1 0 0 0 0
5574 3 4 1 0 0 0 0
5575 3 5 1 0 0 0 0
5576 5 6 1 1 0 0 0
5577 6 7 1 0 0 0 0
5578 7 8 1 0 0 0 0
5579 9 8 1 6 0 0 0
5580 3 9 1 0 0 0 0
5581 9 10 1 0 0 0 0
5582 10 11 1 6 0 0 0
5583 12 11 1 6 0 0 0
5584 5 12 1 0 0 0 0
5585 10 12 1 0 0 0 0
5586 7 13 1 6 0 0 0
5587 13 14 1 0 0 0 0
5588 14 15 2 0 0 0 0
5589 14 16 1 0 0 0 0
5590 16 17 1 0 0 0 0
5591 17 18 1 0 0 0 0
5592 16 19 1 6 0 0 0
5593 19 20 2 0 0 0 0
5594 20 21 1 0 0 0 0
5595 21 22 2 0 0 0 0
5596 22 23 1 0 0 0 0
5597 23 24 2 0 0 0 0
5598 19 24 1 0 0 0 0
5599 M CHG 1 3 1
5600 M END
5601 > <Name>
5602 Oxitropium
5603
5604 > <MolecularFormula>
5605 C19H26NO4+
5606
5607 > <MolecularWeight>
5608 332.41
5609
5610 > <ExactMass>
5611 332.1862
5612
5613 > <HeavyAtoms>
5614 24
5615
5616 > <Rings>
5617 4
5618
5619 > <AromaticRings>
5620 1
5621
5622 > <MolecularVolume>
5623 313.84
5624
5625 > <RotatableBonds>
5626 6
5627
5628 > <HydrogenBondDonors>
5629 1
5630
5631 > <HydrogenBondAcceptors>
5632 5
5633
5634 > <SLogP>
5635 3.45
5636
5637 > <SMR>
5638 91.89
5639
5640 > <TPSA>
5641 59.06
5642
5643 > <Fsp3Carbons>
5644 0.63
5645
5646 > <Sp3Carbons>
5647 12
5648
5649 > <MolecularComplexity>
5650 69
5651
5652 $$$$
5653 Buprenorphine
5654 NPC 12051113412D
5655
5656 37 43 0 0 0 0 999 V2000
5657 6.4571 -11.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5658 6.8731 -10.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5659 6.8541 -11.8057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5660 5.6113 -11.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5661 6.0138 -10.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5662 6.4299 -9.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5663 7.6918 -10.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5664 7.4415 -10.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5665 7.6836 -11.8057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5666 6.0845 -12.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5667 5.2387 -11.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5668 5.2333 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5669 5.8289 -8.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5670 7.0881 -8.7925 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
5671 5.6032 -9.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5672 8.0970 -11.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5673 7.2892 -11.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5674 7.3545 -12.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5675 4.3984 -11.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5676 4.3712 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5677 7.7325 -8.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5678 8.6789 -11.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5679 7.8658 -12.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5680 3.9551 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5681 4.0422 -12.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5682 8.5702 -8.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5683 8.9944 -10.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5684 9.3887 -11.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5685 8.3798 -12.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5686 9.2310 -8.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5687 9.4540 -8.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5688 8.5756 -10.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5689 9.3397 -10.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5690 9.6117 -10.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5691 7.0309 -12.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5692 7.1886 -9.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5693 8.3009 -10.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5694 1 2 1 0 0 0 0
5695 1 3 1 0 0 0 0
5696 1 4 1 0 0 0 0
5697 1 5 1 1 0 0 0
5698 2 6 1 0 0 0 0
5699 2 7 1 0 0 0 0
5700 2 8 1 6 0 0 0
5701 3 9 1 0 0 0 0
5702 3 10 1 6 0 0 0
5703 4 11 1 0 0 0 0
5704 4 12 2 0 0 0 0
5705 5 13 1 0 0 0 0
5706 6 14 1 1 0 0 0
5707 6 15 1 0 0 0 0
5708 7 16 1 0 0 0 0
5709 8 17 1 0 0 0 0
5710 9 18 1 1 0 0 0
5711 11 19 2 0 0 0 0
5712 12 20 1 0 0 0 0
5713 14 21 1 0 0 0 0
5714 22 16 1 6 0 0 0
5715 18 23 1 0 0 0 0
5716 19 24 1 0 0 0 0
5717 19 25 1 0 0 0 0
5718 21 26 1 0 0 0 0
5719 22 27 1 1 0 0 0
5720 22 28 1 6 0 0 0
5721 22 29 1 1 0 0 0
5722 26 30 1 0 0 0 0
5723 26 31 1 0 0 0 0
5724 27 32 1 0 0 0 0
5725 27 33 1 0 0 0 0
5726 27 34 1 0 0 0 0
5727 9 16 1 0 0 0 0
5728 9 17 1 6 0 0 0
5729 10 11 1 0 0 0 0
5730 12 15 1 0 0 0 0
5731 14 13 1 1 0 0 0
5732 20 24 2 0 0 0 0
5733 30 31 1 0 0 0 0
5734 3 35 1 1 0 0 0
5735 6 36 1 6 0 0 0
5736 16 37 1 1 0 0 0
5737 M END
5738 > <Name>
5739 Buprenorphine
5740
5741 > <MolecularFormula>
5742 C29H41NO4
5743
5744 > <MolecularWeight>
5745 467.64
5746
5747 > <ExactMass>
5748 467.3036
5749
5750 > <HeavyAtoms>
5751 34
5752
5753 > <Rings>
5754 8
5755
5756 > <AromaticRings>
5757 1
5758
5759 > <MolecularVolume>
5760 447.28
5761
5762 > <RotatableBonds>
5763 5
5764
5765 > <HydrogenBondDonors>
5766 2
5767
5768 > <HydrogenBondAcceptors>
5769 5
5770
5771 > <SLogP>
5772 6.13
5773
5774 > <SMR>
5775 133.23
5776
5777 > <TPSA>
5778 64.23
5779
5780 > <Fsp3Carbons>
5781 0.79
5782
5783 > <Sp3Carbons>
5784 23
5785
5786 > <MolecularComplexity>
5787 65
5788
5789 $$$$
5790 Stenbolone
5791 NPC 12051113412D
5792
5793 26 29 0 0 1 0 999 V2000
5794 1.6632 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5795 2.3729 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5796 3.1549 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5797 3.9195 -0.5357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5798 3.9258 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5799 3.9129 -1.3950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5800 3.9154 -2.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5801 4.6571 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5802 5.3979 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5803 5.3847 -0.5300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5804 5.3156 0.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5805 6.0991 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5806 6.1532 -0.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5807 6.8797 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5808 7.3612 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5809 6.8797 0.9589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5810 7.1360 1.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5811 6.0991 0.7074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5812 6.0991 1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5813 5.3847 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5814 4.6702 0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5815 4.6702 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5816 4.6615 -0.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5817 3.1412 -1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5818 2.3659 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5819 1.6500 -1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5820 1 2 1 0 0 0 0
5821 2 3 2 0 0 0 0
5822 3 4 1 0 0 0 0
5823 4 5 1 1 0 0 0
5824 4 6 1 0 0 0 0
5825 6 7 1 6 0 0 0
5826 6 8 1 0 0 0 0
5827 8 9 1 0 0 0 0
5828 9 10 1 0 0 0 0
5829 10 11 1 1 0 0 0
5830 10 12 1 0 0 0 0
5831 12 13 1 6 0 0 0
5832 12 14 1 0 0 0 0
5833 14 15 1 0 0 0 0
5834 15 16 1 0 0 0 0
5835 16 17 1 1 0 0 0
5836 16 18 1 0 0 0 0
5837 12 18 1 0 0 0 0
5838 18 19 1 1 0 0 0
5839 18 20 1 0 0 0 0
5840 20 21 1 0 0 0 0
5841 21 22 1 0 0 0 0
5842 22 23 1 6 0 0 0
5843 4 22 1 0 0 0 0
5844 10 22 1 0 0 0 0
5845 6 24 1 0 0 0 0
5846 24 25 1 0 0 0 0
5847 2 25 1 0 0 0 0
5848 25 26 2 0 0 0 0
5849 M END
5850 > <Name>
5851 Stenbolone
5852
5853 > <MolecularFormula>
5854 C20H30O2
5855
5856 > <MolecularWeight>
5857 302.45
5858
5859 > <ExactMass>
5860 302.2246
5861
5862 > <HeavyAtoms>
5863 22
5864
5865 > <Rings>
5866 4
5867
5868 > <AromaticRings>
5869 0
5870
5871 > <MolecularVolume>
5872 317.42
5873
5874 > <RotatableBonds>
5875 0
5876
5877 > <HydrogenBondDonors>
5878 1
5879
5880 > <HydrogenBondAcceptors>
5881 2
5882
5883 > <SLogP>
5884 4.41
5885
5886 > <SMR>
5887 87.78
5888
5889 > <TPSA>
5890 37.30
5891
5892 > <Fsp3Carbons>
5893 0.85
5894
5895 > <Sp3Carbons>
5896 17
5897
5898 > <MolecularComplexity>
5899 40
5900
5901 $$$$
5902 Moctamide
5903 NPC 12051113412D
5904
5905 35 36 0 0 0 0 999 V2000
5906 -2.5387 -6.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5907 -1.8247 -6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5908 -1.1065 -6.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5909 -0.3930 -6.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5910 -0.3972 -7.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5911 -1.1208 -8.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5912 -1.8313 -7.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5913 0.3131 -8.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5914 1.0271 -7.8245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5915 1.7411 -8.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5916 2.4551 -7.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5917 3.1691 -8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5918 3.8830 -7.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5919 4.5970 -8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5920 5.3110 -7.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5921 6.0250 -8.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5922 6.7389 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5923 7.4529 -8.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5924 1.0229 -6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5925 0.3025 -6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5926 0.2980 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5927 1.0124 -5.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5928 1.7329 -5.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5929 1.7339 -6.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5930 2.4509 -7.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5931 8.1669 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5932 8.9936 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5933 9.7076 -8.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5934 10.4216 -7.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5935 11.2483 -7.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5936 11.9622 -8.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5937 12.6762 -7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5938 13.3902 -8.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5939 14.1042 -7.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5940 14.8181 -8.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5941 17 18 1 0 0 0 0
5942 8 9 1 0 0 0 0
5943 9 19 1 1 0 0 0
5944 4 5 2 0 0 0 0
5945 19 20 2 0 0 0 0
5946 9 10 1 0 0 0 0
5947 20 21 1 0 0 0 0
5948 2 3 2 0 0 0 0
5949 21 22 2 0 0 0 0
5950 10 11 1 0 0 0 0
5951 22 23 1 0 0 0 0
5952 5 6 1 0 0 0 0
5953 23 24 2 0 0 0 0
5954 24 19 1 0 0 0 0
5955 11 12 1 0 0 0 0
5956 11 25 2 0 0 0 0
5957 1 2 1 0 0 0 0
5958 18 26 1 0 0 0 0
5959 12 13 1 0 0 0 0
5960 26 27 2 0 0 0 0
5961 6 7 2 0 0 0 0
5962 27 28 1 0 0 0 0
5963 13 14 1 0 0 0 0
5964 28 29 1 0 0 0 0
5965 7 2 1 0 0 0 0
5966 29 30 2 0 0 0 0
5967 14 15 1 0 0 0 0
5968 30 31 1 0 0 0 0
5969 3 4 1 0 0 0 0
5970 31 32 1 0 0 0 0
5971 15 16 1 0 0 0 0
5972 32 33 1 0 0 0 0
5973 5 8 1 0 0 0 0
5974 33 34 1 0 0 0 0
5975 16 17 1 0 0 0 0
5976 34 35 1 0 0 0 0
5977 M END
5978 > <Name>
5979 Moctamide
5980
5981 > <MolecularFormula>
5982 C33H47NO
5983
5984 > <MolecularWeight>
5985 473.73
5986
5987 > <ExactMass>
5988 473.3658
5989
5990 > <HeavyAtoms>
5991 35
5992
5993 > <Rings>
5994 2
5995
5996 > <AromaticRings>
5997 2
5998
5999 > <MolecularVolume>
6000 528.97
6001
6002 > <RotatableBonds>
6003 18
6004
6005 > <HydrogenBondDonors>
6006 1
6007
6008 > <HydrogenBondAcceptors>
6009 2
6010
6011 > <SLogP>
6012 9.21
6013
6014 > <SMR>
6015 151.57
6016
6017 > <TPSA>
6018 29.10
6019
6020 > <Fsp3Carbons>
6021 0.48
6022
6023 > <Sp3Carbons>
6024 16
6025
6026 > <MolecularComplexity>
6027 45
6028
6029 $$$$
6030 Niguldipine
6031 NPC 12051113412D
6032
6033 45 49 0 0 0 0 999 V2000
6034 -4.9931 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6035 -4.2840 -1.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6036 -4.2945 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6037 -5.0142 -0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6038 -3.5854 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6039 -3.5959 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6040 -4.3156 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6041 -2.8868 1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6042 -2.1671 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6043 -1.4580 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6044 -2.1566 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6045 -2.8657 -0.4108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6046 -2.8551 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6047 -2.1354 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6048 -2.1249 -2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6049 -2.8340 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6050 -3.5537 -2.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6051 -3.5643 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6052 -4.2629 -2.9039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6053 -4.9825 -2.5005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6054 -4.2523 -3.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6055 -1.4369 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6056 -1.4263 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6057 -0.7277 0.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6058 -0.0080 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6059 0.7011 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6060 1.4208 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6061 2.1299 0.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6062 2.1194 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6063 2.8285 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6064 3.5482 0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6065 3.5587 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6066 2.8496 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6067 4.3715 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6068 4.8286 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6069 5.6519 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6070 6.0182 0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6071 5.5611 0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6072 4.7378 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6073 3.8954 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6074 3.4209 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6075 3.7681 3.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6076 4.5898 3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6077 5.0643 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6078 4.7171 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6079 1 2 1 0 0 0 0
6080 2 3 1 0 0 0 0
6081 3 4 2 0 0 0 0
6082 3 5 1 0 0 0 0
6083 5 6 2 0 0 0 0
6084 6 7 1 0 0 0 0
6085 6 8 1 0 0 0 0
6086 8 9 1 0 0 0 0
6087 9 10 1 0 0 0 0
6088 9 11 2 0 0 0 0
6089 11 12 1 0 0 0 0
6090 5 12 1 0 0 0 0
6091 12 13 1 1 0 0 0
6092 13 14 1 0 0 0 0
6093 14 15 2 0 0 0 0
6094 15 16 1 0 0 0 0
6095 16 17 2 0 0 0 0
6096 17 18 1 0 0 0 0
6097 13 18 2 0 0 0 0
6098 17 19 1 0 0 0 0
6099 19 20 1 0 0 0 0
6100 19 21 2 0 0 0 0
6101 11 22 1 0 0 0 0
6102 22 23 2 0 0 0 0
6103 22 24 1 0 0 0 0
6104 24 25 1 0 0 0 0
6105 25 26 1 0 0 0 0
6106 26 27 1 0 0 0 0
6107 27 28 1 0 0 0 0
6108 28 29 1 0 0 0 0
6109 29 30 1 0 0 0 0
6110 30 31 1 0 0 0 0
6111 31 32 1 0 0 0 0
6112 32 33 1 0 0 0 0
6113 28 33 1 0 0 0 0
6114 31 34 1 0 0 0 0
6115 34 35 1 0 0 0 0
6116 35 36 2 0 0 0 0
6117 36 37 1 0 0 0 0
6118 37 38 2 0 0 0 0
6119 38 39 1 0 0 0 0
6120 34 39 2 0 0 0 0
6121 31 40 1 0 0 0 0
6122 40 41 1 0 0 0 0
6123 41 42 2 0 0 0 0
6124 42 43 1 0 0 0 0
6125 43 44 2 0 0 0 0
6126 44 45 1 0 0 0 0
6127 40 45 2 0 0 0 0
6128 M CHG 2 19 1 20 -1
6129 M END
6130 > <Name>
6131 Niguldipine
6132
6133 > <MolecularFormula>
6134 C36H39N3O6
6135
6136 > <MolecularWeight>
6137 609.71
6138
6139 > <ExactMass>
6140 609.2839
6141
6142 > <HeavyAtoms>
6143 45
6144
6145 > <Rings>
6146 5
6147
6148 > <AromaticRings>
6149 3
6150
6151 > <MolecularVolume>
6152 585.64
6153
6154 > <RotatableBonds>
6155 12
6156
6157 > <HydrogenBondDonors>
6158 1
6159
6160 > <HydrogenBondAcceptors>
6161 9
6162
6163 > <SLogP>
6164 7.16
6165
6166 > <SMR>
6167 173.26
6168
6169 > <TPSA>
6170 111.01
6171
6172 > <Fsp3Carbons>
6173 0.33
6174
6175 > <Sp3Carbons>
6176 12
6177
6178 > <MolecularComplexity>
6179 67
6180
6181 $$$$
6182 Nalfurafine
6183 NPC 12051113412D
6184
6185 36 42 0 0 0 0 999 V2000
6186 -1.2145 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6187 -1.6168 -3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6188 -1.1906 -4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6189 -0.3621 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6190 -0.3904 -2.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6191 0.0403 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6192 0.8220 -1.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6193 -0.0027 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6194 1.2528 -2.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6195 0.8564 -3.3418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6196 1.2790 -4.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6197 2.0998 -4.0268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6198 2.4962 -3.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6199 2.0718 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6200 0.4926 -4.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6201 1.2271 -1.2021 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
6202 2.0243 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6203 1.9326 -2.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6204 0.4257 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6205 2.6839 -4.6081 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
6206 1.3717 -4.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6207 1.4400 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6208 2.2372 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6209 3.0362 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6210 2.8191 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6211 -1.7823 -4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6212 2.6797 -5.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6213 3.3977 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6214 3.9820 -4.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6215 4.6957 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6216 5.4095 -4.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6217 5.4992 -5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6218 6.3057 -5.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6219 6.7191 -5.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6220 6.1678 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6221 3.3934 -3.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6222 6 10 1 0 0 0 0
6223 16 17 1 0 0 0 0
6224 9 7 1 0 0 0 0
6225 17 18 1 0 0 0 0
6226 10 18 1 1 0 0 0
6227 7 8 1 0 0 0 0
6228 9 19 1 1 0 0 0
6229 9 10 1 0 0 0 0
6230 12 20 1 1 0 0 0
6231 4 6 1 0 0 0 0
6232 11 21 1 1 0 0 0
6233 5 1 1 0 0 0 0
6234 16 22 1 0 0 0 0
6235 5 6 2 0 0 0 0
6236 22 23 1 0 0 0 0
6237 24 23 1 0 0 0 0
6238 25 24 1 0 0 0 0
6239 23 25 1 0 0 0 0
6240 2 3 1 0 0 0 0
6241 1 2 2 0 0 0 0
6242 3 26 1 0 0 0 0
6243 9 14 1 0 0 0 0
6244 20 27 1 0 0 0 0
6245 10 11 1 0 0 0 0
6246 20 28 1 0 0 0 0
6247 11 12 1 0 0 0 0
6248 28 29 1 0 0 0 0
6249 12 13 1 0 0 0 0
6250 29 30 2 0 0 0 0
6251 13 14 1 0 0 0 0
6252 30 31 1 0 0 0 0
6253 31 32 2 0 0 0 0
6254 3 4 2 0 0 0 0
6255 4 15 1 0 0 0 0
6256 11 15 1 0 0 0 0
6257 5 8 1 0 0 0 0
6258 32 33 1 0 0 0 0
6259 33 34 1 0 0 0 0
6260 34 35 2 0 0 0 0
6261 35 31 1 0 0 0 0
6262 7 16 1 1 0 0 0
6263 28 36 2 0 0 0 0
6264 M END
6265 > <Name>
6266 Nalfurafine
6267
6268 > <MolecularFormula>
6269 C28H32N2O5
6270
6271 > <MolecularWeight>
6272 476.56
6273
6274 > <ExactMass>
6275 476.2311
6276
6277 > <HeavyAtoms>
6278 35
6279
6280 > <Rings>
6281 7
6282
6283 > <AromaticRings>
6284 2
6285
6286 > <MolecularVolume>
6287 432.11
6288
6289 > <RotatableBonds>
6290 5
6291
6292 > <HydrogenBondDonors>
6293 2
6294
6295 > <HydrogenBondAcceptors>
6296 7
6297
6298 > <SLogP>
6299 4.80
6300
6301 > <SMR>
6302 132.12
6303
6304 > <TPSA>
6305 88.45
6306
6307 > <Fsp3Carbons>
6308 0.54
6309
6310 > <Sp3Carbons>
6311 15
6312
6313 > <MolecularComplexity>
6314 70
6315
6316 $$$$
6317 Detorubicin
6318 NPC 12051113412D
6319
6320 48 52 0 0 0 0 999 V2000
6321 -3.8929 -4.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6322 -4.1367 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6323 -3.5760 -2.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6324 -3.8198 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6325 -4.6243 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6326 -5.1850 -2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6327 -5.9894 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6328 -3.2592 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6329 -3.5030 -0.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6330 -2.4547 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6331 -1.8941 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6332 -1.0896 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6333 -0.8458 -1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6334 -0.5289 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6335 -1.3334 -0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6336 -0.5289 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6337 0.1855 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6338 0.1855 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6339 -0.5289 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6340 -0.5289 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6341 -1.2434 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6342 -1.2434 4.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6343 -1.9579 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6344 -2.6724 3.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6345 -1.9579 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6346 -2.6724 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6347 -1.2434 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6348 0.9000 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6349 0.9000 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6350 0.1855 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6351 1.6145 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6352 1.6145 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6353 2.3289 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6354 2.3289 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6355 1.6145 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6356 1.6145 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6357 3.0434 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6358 3.0434 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6359 3.7579 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6360 4.4724 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6361 4.4724 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6362 3.7579 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6363 5.1868 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6364 5.1868 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6365 4.4724 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6366 3.7579 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6367 3.0434 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6368 3.0434 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6369 1 2 1 0 0 0 0
6370 2 3 1 0 0 0 0
6371 3 4 1 0 0 0 0
6372 4 5 1 0 0 0 0
6373 5 6 1 0 0 0 0
6374 6 7 1 0 0 0 0
6375 4 8 1 0 0 0 0
6376 8 9 2 0 0 0 0
6377 8 10 1 0 0 0 0
6378 10 11 1 0 0 0 0
6379 11 12 1 0 0 0 0
6380 12 13 2 0 0 0 0
6381 12 14 1 0 0 0 0
6382 14 15 1 0 0 0 0
6383 14 16 1 0 0 0 0
6384 16 17 1 0 0 0 0
6385 17 18 1 0 0 0 0
6386 18 19 1 0 0 0 0
6387 19 20 1 0 0 0 0
6388 20 21 1 0 0 0 0
6389 21 22 1 0 0 0 0
6390 21 23 1 0 0 0 0
6391 23 24 1 0 0 0 0
6392 23 25 1 0 0 0 0
6393 25 26 1 0 0 0 0
6394 25 27 1 0 0 0 0
6395 19 27 1 0 0 0 0
6396 17 28 1 0 0 0 0
6397 28 29 2 0 0 0 0
6398 29 30 1 0 0 0 0
6399 14 30 1 0 0 0 0
6400 29 31 1 0 0 0 0
6401 31 32 2 0 0 0 0
6402 31 33 1 0 0 0 0
6403 33 34 2 0 0 0 0
6404 34 35 1 0 0 0 0
6405 28 35 1 0 0 0 0
6406 35 36 2 0 0 0 0
6407 34 37 1 0 0 0 0
6408 37 38 1 0 0 0 0
6409 37 39 2 0 0 0 0
6410 39 40 1 0 0 0 0
6411 40 41 1 0 0 0 0
6412 41 42 1 0 0 0 0
6413 40 43 2 0 0 0 0
6414 43 44 1 0 0 0 0
6415 44 45 2 0 0 0 0
6416 45 46 1 0 0 0 0
6417 39 46 1 0 0 0 0
6418 46 47 2 0 0 0 0
6419 33 47 1 0 0 0 0
6420 47 48 1 0 0 0 0
6421 M END
6422 > <Name>
6423 Detorubicin
6424
6425 > <MolecularFormula>
6426 C33H39NO14
6427
6428 > <MolecularWeight>
6429 673.66
6430
6431 > <ExactMass>
6432 673.2371
6433
6434 > <HeavyAtoms>
6435 48
6436
6437 > <Rings>
6438 5
6439
6440 > <AromaticRings>
6441 1
6442
6443 > <MolecularVolume>
6444 614.42
6445
6446 > <RotatableBonds>
6447 12
6448
6449 > <HydrogenBondDonors>
6450 5
6451
6452 > <HydrogenBondAcceptors>
6453 15
6454
6455 > <SLogP>
6456 3.89
6457
6458 > <SMR>
6459 169.53
6460
6461 > <TPSA>
6462 232.67
6463
6464 > <Fsp3Carbons>
6465 0.52
6466
6467 > <Sp3Carbons>
6468 17
6469
6470 > <MolecularComplexity>
6471 65
6472
6473 $$$$
6474 Ropizine
6475 NPC 12051113412D
6476
6477 28 31 0 0 0 0 999 V2000
6478 0.9876 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6479 0.9876 -1.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6480 1.6997 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6481 2.4117 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6482 2.4117 -0.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6483 1.6997 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6484 -2.5767 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6485 -2.5779 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6486 -1.8630 -3.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6487 -1.1464 -2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6488 -1.1493 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6489 -1.8648 -1.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6490 -3.2961 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6491 -0.4375 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6492 0.2750 -2.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6493 3.1211 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6494 3.1170 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6495 3.8337 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6496 3.8318 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6497 3.8280 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6498 3.1108 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6499 2.3959 1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6500 2.4033 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6501 3.8300 -1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6502 4.5417 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6503 5.2562 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6504 5.2545 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6505 4.5423 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6506 11 14 1 0 0 0 0
6507 1 2 1 0 0 0 0
6508 14 15 2 0 0 0 0
6509 15 2 1 0 0 0 0
6510 7 8 2 0 0 0 0
6511 5 16 1 0 0 0 0
6512 1 6 1 0 0 0 0
6513 16 17 1 0 0 0 0
6514 8 9 1 0 0 0 0
6515 16 18 1 0 0 0 0
6516 2 3 1 0 0 0 0
6517 17 19 2 0 0 0 0
6518 9 10 2 0 0 0 0
6519 19 20 1 0 0 0 0
6520 3 4 1 0 0 0 0
6521 20 21 2 0 0 0 0
6522 10 11 1 0 0 0 0
6523 21 22 1 0 0 0 0
6524 4 5 1 0 0 0 0
6525 22 23 2 0 0 0 0
6526 23 17 1 0 0 0 0
6527 11 12 2 0 0 0 0
6528 18 24 2 0 0 0 0
6529 12 7 1 0 0 0 0
6530 24 25 1 0 0 0 0
6531 5 6 1 0 0 0 0
6532 25 26 2 0 0 0 0
6533 7 13 1 0 0 0 0
6534 26 27 1 0 0 0 0
6535 27 28 2 0 0 0 0
6536 28 18 1 0 0 0 0
6537 M END
6538 > <Name>
6539 Ropizine
6540
6541 > <MolecularFormula>
6542 C24H26N4
6543
6544 > <MolecularWeight>
6545 370.49
6546
6547 > <ExactMass>
6548 370.2157
6549
6550 > <HeavyAtoms>
6551 28
6552
6553 > <Rings>
6554 4
6555
6556 > <AromaticRings>
6557 3
6558
6559 > <MolecularVolume>
6560 359.22
6561
6562 > <RotatableBonds>
6563 5
6564
6565 > <HydrogenBondDonors>
6566 0
6567
6568 > <HydrogenBondAcceptors>
6569 4
6570
6571 > <SLogP>
6572 5.27
6573
6574 > <SMR>
6575 116.40
6576
6577 > <TPSA>
6578 31.73
6579
6580 > <Fsp3Carbons>
6581 0.25
6582
6583 > <Sp3Carbons>
6584 6
6585
6586 > <MolecularComplexity>
6587 48
6588
6589 $$$$
6590 Sildenafil
6591 NPC 12051113412D
6592
6593 33 36 0 0 0 0 999 V2000
6594 4.2577 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6595 4.0027 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6596 3.1958 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6597 2.9408 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6598 3.4258 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6599 2.9408 1.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6600 3.1958 1.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6601 2.1562 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6602 2.1562 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6603 1.4417 -0.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6604 0.7273 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6605 0.7273 0.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6606 1.4417 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6607 1.4417 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6608 0.0128 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6609 -0.7017 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6610 -1.4161 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6611 -1.4161 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6612 -0.7017 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6613 0.0128 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6614 0.7273 -1.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6615 0.7273 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6616 1.4417 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6617 -2.1306 0.0597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6618 -2.5431 -0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6619 -1.7181 0.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6620 -2.8451 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6621 -2.8451 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6622 -3.5596 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6623 -4.2740 1.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6624 -4.9885 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6625 -4.2740 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6626 -3.5596 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6627 1 2 1 0 0 0 0
6628 2 3 1 0 0 0 0
6629 3 4 1 0 0 0 0
6630 4 5 2 0 0 0 0
6631 5 6 1 0 0 0 0
6632 6 7 1 0 0 0 0
6633 6 8 1 0 0 0 0
6634 8 9 2 0 0 0 0
6635 4 9 1 0 0 0 0
6636 9 10 1 0 0 0 0
6637 10 11 1 0 0 0 0
6638 11 12 2 0 0 0 0
6639 12 13 1 0 0 0 0
6640 8 13 1 0 0 0 0
6641 13 14 2 0 0 0 0
6642 11 15 1 0 0 0 0
6643 15 16 1 0 0 0 0
6644 16 17 2 0 0 0 0
6645 17 18 1 0 0 0 0
6646 18 19 2 0 0 0 0
6647 19 20 1 0 0 0 0
6648 15 20 2 0 0 0 0
6649 20 21 1 0 0 0 0
6650 21 22 1 0 0 0 0
6651 22 23 1 0 0 0 0
6652 17 24 1 0 0 0 0
6653 24 25 2 0 0 0 0
6654 24 26 2 0 0 0 0
6655 24 27 1 0 0 0 0
6656 27 28 1 0 0 0 0
6657 28 29 1 0 0 0 0
6658 29 30 1 0 0 0 0
6659 30 31 1 0 0 0 0
6660 30 32 1 0 0 0 0
6661 32 33 1 0 0 0 0
6662 27 33 1 0 0 0 0
6663 M END
6664 > <Name>
6665 Sildenafil
6666
6667 > <MolecularFormula>
6668 C22H30N6O4S
6669
6670 > <MolecularWeight>
6671 474.58
6672
6673 > <ExactMass>
6674 474.2049
6675
6676 > <HeavyAtoms>
6677 33
6678
6679 > <Rings>
6680 4
6681
6682 > <AromaticRings>
6683 3
6684
6685 > <MolecularVolume>
6686 408.21
6687
6688 > <RotatableBonds>
6689 6
6690
6691 > <HydrogenBondDonors>
6692 1
6693
6694 > <HydrogenBondAcceptors>
6695 10
6696
6697 > <SLogP>
6698 4.86
6699
6700 > <SMR>
6701 128.52
6702
6703 > <TPSA>
6704 113.42
6705
6706 > <Fsp3Carbons>
6707 0.50
6708
6709 > <Sp3Carbons>
6710 11
6711
6712 > <MolecularComplexity>
6713 95
6714
6715 $$$$
6716 Carumonam
6717 NPC 12051113412D
6718
6719 30 31 0 0 1 0 999 V2000
6720 2.3472 2.1676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6721 3.0617 1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6722 3.7762 2.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6723 3.0617 0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6724 3.7762 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6725 3.7762 -0.3074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6726 4.3595 -0.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6727 5.1845 -0.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6728 5.5970 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6729 5.1845 0.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6730 6.4220 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6731 6.8345 0.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6732 6.4220 1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6733 5.5970 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6734 5.1845 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6735 5.5970 2.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6736 4.3595 1.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6737 6.8345 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6738 7.6550 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6739 7.8265 -1.7840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6740 7.1121 -2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6741 7.0258 -3.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6742 6.4990 -1.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6743 3.7762 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6744 3.7762 -2.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6745 3.1928 -0.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6746 2.3678 -0.8908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6747 1.5428 -0.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6748 2.3678 -0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6749 2.3678 -1.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6750 1 2 1 0 0 0 0
6751 2 3 2 0 0 0 0
6752 2 4 1 0 0 0 0
6753 4 5 1 0 0 0 0
6754 6 5 1 6 0 0 0
6755 6 7 1 0 0 0 0
6756 7 8 1 6 0 0 0
6757 8 9 1 0 0 0 0
6758 9 10 2 0 0 0 0
6759 9 11 1 0 0 0 0
6760 11 12 2 0 0 0 0
6761 12 13 1 0 0 0 0
6762 13 14 1 0 0 0 0
6763 14 15 1 0 0 0 0
6764 15 16 1 0 0 0 0
6765 15 17 2 0 0 0 0
6766 11 18 1 0 0 0 0
6767 18 19 2 0 0 0 0
6768 19 20 1 0 0 0 0
6769 20 21 1 0 0 0 0
6770 21 22 1 0 0 0 0
6771 21 23 2 0 0 0 0
6772 18 23 1 0 0 0 0
6773 7 24 1 0 0 0 0
6774 24 25 2 0 0 0 0
6775 24 26 1 0 0 0 0
6776 6 26 1 0 0 0 0
6777 26 27 1 0 0 0 0
6778 27 28 1 0 0 0 0
6779 27 29 2 0 0 0 0
6780 27 30 2 0 0 0 0
6781 M END
6782 > <Name>
6783 Carumonam
6784
6785 > <MolecularFormula>
6786 C12H14N6O10S2
6787
6788 > <MolecularWeight>
6789 466.40
6790
6791 > <ExactMass>
6792 466.0213
6793
6794 > <HeavyAtoms>
6795 30
6796
6797 > <Rings>
6798 2
6799
6800 > <AromaticRings>
6801 1
6802
6803 > <MolecularVolume>
6804 352.98
6805
6806 > <RotatableBonds>
6807 10
6808
6809 > <HydrogenBondDonors>
6810 5
6811
6812 > <HydrogenBondAcceptors>
6813 16
6814
6815 > <SLogP>
6816 -0.48
6817
6818 > <SMR>
6819 98.21
6820
6821 > <TPSA>
6822 253.90
6823
6824 > <Fsp3Carbons>
6825 0.33
6826
6827 > <Sp3Carbons>
6828 4
6829
6830 > <MolecularComplexity>
6831 84
6832
6833 $$$$
6834 Oxametacin
6835 NPC 12051113412D
6836
6837 26 28 0 0 0 0 999 V2000
6838 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6839 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6840 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6841 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6842 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6843 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6844 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6845 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6846 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6847 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6848 -1.2054 3.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6849 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6850 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6851 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6852 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6853 1.8097 5.4274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6854 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6855 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6856 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6857 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6858 -0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6859 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6860 0.1536 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6861 -0.1014 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6862 0.9606 -0.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6863 1.5126 -0.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6864 1 2 1 0 0 0 0
6865 2 3 1 0 0 0 0
6866 3 4 2 0 0 0 0
6867 4 5 1 0 0 0 0
6868 5 6 2 0 0 0 0
6869 6 7 1 0 0 0 0
6870 7 8 2 0 0 0 0
6871 3 8 1 0 0 0 0
6872 6 9 1 0 0 0 0
6873 9 10 1 0 0 0 0
6874 10 11 2 0 0 0 0
6875 10 12 1 0 0 0 0
6876 12 13 2 0 0 0 0
6877 13 14 1 0 0 0 0
6878 14 15 2 0 0 0 0
6879 15 16 1 0 0 0 0
6880 15 17 1 0 0 0 0
6881 17 18 2 0 0 0 0
6882 12 18 1 0 0 0 0
6883 9 19 1 0 0 0 0
6884 19 20 1 0 0 0 0
6885 19 21 2 0 0 0 0
6886 5 21 1 0 0 0 0
6887 21 22 1 0 0 0 0
6888 22 23 1 0 0 0 0
6889 23 24 2 0 0 0 0
6890 23 25 1 0 0 0 0
6891 25 26 1 0 0 0 0
6892 M END
6893 > <Name>
6894 Oxametacin
6895
6896 > <MolecularFormula>
6897 C19H17ClN2O4
6898
6899 > <MolecularWeight>
6900 372.80
6901
6902 > <ExactMass>
6903 372.0877
6904
6905 > <HeavyAtoms>
6906 26
6907
6908 > <Rings>
6909 3
6910
6911 > <AromaticRings>
6912 3
6913
6914 > <MolecularVolume>
6915 316.09
6916
6917 > <RotatableBonds>
6918 4
6919
6920 > <HydrogenBondDonors>
6921 2
6922
6923 > <HydrogenBondAcceptors>
6924 6
6925
6926 > <SLogP>
6927 3.52
6928
6929 > <SMR>
6930 97.90
6931
6932 > <TPSA>
6933 80.56
6934
6935 > <Fsp3Carbons>
6936 0.16
6937
6938 > <Sp3Carbons>
6939 3
6940
6941 > <MolecularComplexity>
6942 73
6943
6944 $$$$
6945 Tenoxicam
6946 NPC 12051113412D
6947
6948 22 24 0 0 0 0 999 V2000
6949 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6950 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6951 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6952 4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6953 4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6954 4.7812 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6955 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6956 6.2102 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6957 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6958 6.9246 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6959 6.2102 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6960 5.4957 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6961 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6962 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6963 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6964 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6965 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6966 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6967 1.1387 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6968 2.6378 2.3479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6969 2.2505 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6970 3.0251 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6971 1 2 1 0 0 0 0
6972 2 3 1 0 0 0 0
6973 3 4 1 0 0 0 0
6974 4 5 2 0 0 0 0
6975 4 6 1 0 0 0 0
6976 6 7 1 0 0 0 0
6977 7 8 2 0 0 0 0
6978 8 9 1 0 0 0 0
6979 9 10 2 0 0 0 0
6980 10 11 1 0 0 0 0
6981 11 12 2 0 0 0 0
6982 7 12 1 0 0 0 0
6983 3 13 2 0 0 0 0
6984 13 14 1 0 0 0 0
6985 13 15 1 0 0 0 0
6986 15 16 2 0 0 0 0
6987 16 17 1 0 0 0 0
6988 17 18 2 0 0 0 0
6989 18 19 1 0 0 0 0
6990 15 19 1 0 0 0 0
6991 16 20 1 0 0 0 0
6992 2 20 1 0 0 0 0
6993 20 21 2 0 0 0 0
6994 20 22 2 0 0 0 0
6995 M END
6996 > <Name>
6997 Tenoxicam
6998
6999 > <MolecularFormula>
7000 C13H11N3O4S2
7001
7002 > <MolecularWeight>
7003 337.37
7004
7005 > <ExactMass>
7006 337.0191
7007
7008 > <HeavyAtoms>
7009 22
7010
7011 > <Rings>
7012 3
7013
7014 > <AromaticRings>
7015 2
7016
7017 > <MolecularVolume>
7018 261.28
7019
7020 > <RotatableBonds>
7021 2
7022
7023 > <HydrogenBondDonors>
7024 2
7025
7026 > <HydrogenBondAcceptors>
7027 7
7028
7029 > <SLogP>
7030 2.72
7031
7032 > <SMR>
7033 81.73
7034
7035 > <TPSA>
7036 99.60
7037
7038 > <Fsp3Carbons>
7039 0.08
7040
7041 > <Sp3Carbons>
7042 1
7043
7044 > <MolecularComplexity>
7045 83
7046
7047 $$$$
7048 Clofarabine
7049 NPC 12051113412D
7050
7051 20 22 0 0 1 0 999 V2000
7052 1.1006 -2.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7053 1.1006 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7054 1.8150 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7055 1.8150 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7056 2.5295 -0.2413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7057 1.1006 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7058 0.3861 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7059 -0.3985 -0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7060 -0.8835 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7061 -0.3985 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7062 0.3861 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7063 -0.6535 0.3858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7064 -0.1686 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7065 -0.6535 1.7206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7066 -0.3985 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7067 0.4084 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7068 -1.4381 1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7069 -2.1055 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7070 -1.4381 0.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7071 -2.1055 0.1558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7072 1 2 1 0 0 0 0
7073 2 3 2 0 0 0 0
7074 3 4 1 0 0 0 0
7075 4 5 1 0 0 0 0
7076 4 6 2 0 0 0 0
7077 6 7 1 0 0 0 0
7078 7 8 1 0 0 0 0
7079 8 9 1 0 0 0 0
7080 9 10 2 0 0 0 0
7081 10 11 1 0 0 0 0
7082 2 11 1 0 0 0 0
7083 7 11 2 0 0 0 0
7084 8 12 1 0 0 0 0
7085 12 13 1 1 0 0 0
7086 13 14 1 0 0 0 0
7087 14 15 1 1 0 0 0
7088 15 16 1 0 0 0 0
7089 14 17 1 0 0 0 0
7090 17 18 1 6 0 0 0
7091 17 19 1 0 0 0 0
7092 12 19 1 0 0 0 0
7093 19 20 1 1 0 0 0
7094 M END
7095 > <Name>
7096 Clofarabine
7097
7098 > <MolecularFormula>
7099 C10H11ClFN5O3
7100
7101 > <MolecularWeight>
7102 303.68
7103
7104 > <ExactMass>
7105 303.0534
7106
7107 > <HeavyAtoms>
7108 20
7109
7110 > <Rings>
7111 3
7112
7113 > <AromaticRings>
7114 2
7115
7116 > <MolecularVolume>
7117 214.77
7118
7119 > <RotatableBonds>
7120 2
7121
7122 > <HydrogenBondDonors>
7123 3
7124
7125 > <HydrogenBondAcceptors>
7126 8
7127
7128 > <SLogP>
7129 0.79
7130
7131 > <SMR>
7132 68.67
7133
7134 > <TPSA>
7135 121.38
7136
7137 > <Fsp3Carbons>
7138 0.50
7139
7140 > <Sp3Carbons>
7141 5
7142
7143 > <MolecularComplexity>
7144 71
7145
7146 $$$$
7147 Clindamycin
7148 NPC 12051113412D
7149
7150 33 34 0 0 0 0 999 V2000
7151 -4.8862 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7152 -4.6313 -1.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7153 -3.8062 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7154 -3.5513 -0.2832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7155 -5.1162 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7156 -4.7806 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7157 -5.2655 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7158 -4.2188 1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7159 -2.7667 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7160 -0.0414 -2.1149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7161 0.6730 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7162 0.6730 -0.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7163 -1.1974 0.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7164 -0.4128 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7165 0.6730 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7166 -0.0414 -0.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7167 -4.2188 0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7168 -2.1536 -0.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7169 -2.5952 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7170 0.1721 0.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7171 1.3875 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7172 1.3875 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7173 2.1020 -0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7174 2.8164 -1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7175 2.8165 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7176 -0.0414 -2.9399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7177 -0.7559 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7178 2.1020 -1.7024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7179 -1.8105 1.0337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7180 -1.3690 -0.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7181 -0.7559 -0.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7182 -1.9523 0.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7183 -0.7559 -0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7184 17 1 1 0 0 0 0
7185 17 4 1 0 0 0 0
7186 1 2 1 0 0 0 0
7187 2 3 1 0 0 0 0
7188 3 4 1 0 0 0 0
7189 2 5 1 1 0 0 0
7190 5 6 1 0 0 0 0
7191 6 7 1 0 0 0 0
7192 17 8 1 0 0 0 0
7193 4 9 1 6 0 0 0
7194 9 19 2 0 0 0 0
7195 9 18 1 0 0 0 0
7196 18 30 1 0 0 0 0
7197 30 13 1 0 0 0 0
7198 30 31 1 0 0 0 0
7199 16 31 1 0 0 0 0
7200 31 27 1 0 0 0 0
7201 16 12 1 0 0 0 0
7202 27 10 1 0 0 0 0
7203 10 11 1 0 0 0 0
7204 11 12 1 0 0 0 0
7205 13 14 1 0 0 0 0
7206 13 29 1 1 0 0 0
7207 10 26 1 1 0 0 0
7208 26 15 1 0 0 0 0
7209 11 22 1 1 0 0 0
7210 22 28 1 0 0 0 0
7211 28 25 1 0 0 0 0
7212 28 23 1 0 0 0 0
7213 28 24 2 0 0 0 0
7214 12 21 1 6 0 0 0
7215 16 20 1 6 0 0 0
7216 30 32 1 1 0 0 0
7217 31 33 1 1 0 0 0
7218 M END
7219 > <Name>
7220 Clindamycin
7221
7222 > <MolecularFormula>
7223 C18H34ClN2O8PS
7224
7225 > <MolecularWeight>
7226 504.96
7227
7228 > <ExactMass>
7229 504.1462
7230
7231 > <HeavyAtoms>
7232 31
7233
7234 > <Rings>
7235 2
7236
7237 > <AromaticRings>
7238 0
7239
7240 > <MolecularVolume>
7241 438.47
7242
7243 > <RotatableBonds>
7244 9
7245
7246 > <HydrogenBondDonors>
7247 5
7248
7249 > <HydrogenBondAcceptors>
7250 10
7251
7252 > <SLogP>
7253 3.42
7254
7255 > <SMR>
7256 122.10
7257
7258 > <TPSA>
7259 150.86
7260
7261 > <Fsp3Carbons>
7262 0.94
7263
7264 > <Sp3Carbons>
7265 17
7266
7267 > <MolecularComplexity>
7268 79
7269
7270 $$$$
7271 Ranitidine
7272 NPC 12051113412D
7273
7274 21 21 0 0 0 0 999 V2000
7275 -3.2755 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7276 -2.6097 -0.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7277 -2.6986 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7278 -3.4534 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7279 -4.1193 -0.1587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
7280 -4.0303 -0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7281 -4.8740 0.1743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7282 -2.0328 0.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7283 -1.2780 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7284 -0.6122 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7285 0.1426 0.3035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7286 0.8084 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7287 1.5632 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7288 1.7374 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7289 2.5582 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7290 2.8912 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7291 3.6976 0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7292 4.2517 -0.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7293 3.9993 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7294 5.0581 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7295 2.2763 0.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7296 1 2 1 0 0 0 0
7297 2 3 1 0 0 0 0
7298 4 3 2 0 0 0 0
7299 4 5 1 0 0 0 0
7300 5 6 2 0 0 0 0
7301 5 7 1 0 0 0 0
7302 3 8 1 0 0 0 0
7303 8 9 1 0 0 0 0
7304 9 10 1 0 0 0 0
7305 10 11 1 0 0 0 0
7306 11 12 1 0 0 0 0
7307 12 13 1 0 0 0 0
7308 13 14 2 0 0 0 0
7309 14 15 1 0 0 0 0
7310 15 16 2 0 0 0 0
7311 16 17 1 0 0 0 0
7312 17 18 1 0 0 0 0
7313 18 19 1 0 0 0 0
7314 18 20 1 0 0 0 0
7315 16 21 1 0 0 0 0
7316 13 21 1 0 0 0 0
7317 M CHG 2 5 1 7 -1
7318 M END
7319 > <Name>
7320 Ranitidine
7321
7322 > <MolecularFormula>
7323 C13H22N4O3S
7324
7325 > <MolecularWeight>
7326 314.40
7327
7328 > <ExactMass>
7329 314.1413
7330
7331 > <HeavyAtoms>
7332 21
7333
7334 > <Rings>
7335 1
7336
7337 > <AromaticRings>
7338 1
7339
7340 > <MolecularVolume>
7341 288.52
7342
7343 > <RotatableBonds>
7344 10
7345
7346 > <HydrogenBondDonors>
7347 2
7348
7349 > <HydrogenBondAcceptors>
7350 7
7351
7352 > <SLogP>
7353 2.03
7354
7355 > <SMR>
7356 85.38
7357
7358 > <TPSA>
7359 83.58
7360
7361 > <Fsp3Carbons>
7362 0.54
7363
7364 > <Sp3Carbons>
7365 7
7366
7367 > <MolecularComplexity>
7368 69
7369
7370 $$$$
7371 Tinofedrine
7372 NPC 12051113412D
7373
7374 24 26 0 0 0 0 999 V2000
7375 5.2112 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7376 5.7946 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7377 6.5915 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7378 6.8050 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7379 6.2217 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7380 5.4247 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7381 4.4143 -0.4041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7382 3.8309 0.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7383 4.2008 -1.2009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7384 4.7528 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7385 3.3938 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7386 2.8418 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7387 2.0348 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7388 1.4828 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7389 0.0627 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7390 0.6758 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7391 0.3402 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7392 -0.4803 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7393 -0.6518 -0.3498 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7394 2.4665 0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7395 1.6963 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7396 1.1771 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7397 1.6265 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7398 2.4233 1.5986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7399 1 2 1 0 0 0 0
7400 2 3 2 0 0 0 0
7401 3 4 1 0 0 0 0
7402 4 5 2 0 0 0 0
7403 5 6 1 0 0 0 0
7404 1 6 2 0 0 0 0
7405 7 8 1 6 0 0 0
7406 1 7 1 0 0 0 0
7407 9 10 1 6 0 0 0
7408 12 13 1 0 0 0 0
7409 13 14 2 0 0 0 0
7410 15 16 2 0 0 0 0
7411 16 17 1 0 0 0 0
7412 17 18 2 0 0 0 0
7413 18 19 1 0 0 0 0
7414 15 19 1 0 0 0 0
7415 14 16 1 0 0 0 0
7416 20 21 2 0 0 0 0
7417 21 22 1 0 0 0 0
7418 22 23 2 0 0 0 0
7419 23 24 1 0 0 0 0
7420 20 24 1 0 0 0 0
7421 14 21 1 0 0 0 0
7422 11 12 1 0 0 0 0
7423 9 11 1 0 0 0 0
7424 7 9 1 0 0 0 0
7425 M END
7426 > <Name>
7427 Tinofedrine
7428
7429 > <MolecularFormula>
7430 C20H21NOS2
7431
7432 > <MolecularWeight>
7433 355.52
7434
7435 > <ExactMass>
7436 355.1065
7437
7438 > <HeavyAtoms>
7439 24
7440
7441 > <Rings>
7442 3
7443
7444 > <AromaticRings>
7445 3
7446
7447 > <MolecularVolume>
7448 320.47
7449
7450 > <RotatableBonds>
7451 7
7452
7453 > <HydrogenBondDonors>
7454 2
7455
7456 > <HydrogenBondAcceptors>
7457 2
7458
7459 > <SLogP>
7460 5.52
7461
7462 > <SMR>
7463 105.59
7464
7465 > <TPSA>
7466 32.26
7467
7468 > <Fsp3Carbons>
7469 0.20
7470
7471 > <Sp3Carbons>
7472 4
7473
7474 > <MolecularComplexity>
7475 48
7476
7477 $$$$
7478 Isospaglumic acid
7479 NPC 12051113412D
7480
7481 21 20 0 0 1 0 999 V2000
7482 -2.5333 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7483 -2.1043 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7484 -2.3331 1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7485 -1.3034 0.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7486 -1.0746 -0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7487 -1.6466 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7488 -2.4475 -0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7489 -2.6763 0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7490 -3.0195 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7491 -0.2738 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7492 -0.0449 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7493 0.2983 0.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7494 1.0991 -0.0354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7495 1.6712 0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7496 2.4720 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7497 3.0440 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7498 2.8152 1.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7499 3.8449 0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7500 1.3279 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7501 0.7559 -1.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7502 2.1288 -1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7503 1 2 1 0 0 0 0
7504 2 3 2 0 0 0 0
7505 2 4 1 0 0 0 0
7506 5 4 1 6 0 0 0
7507 5 6 1 0 0 0 0
7508 6 7 1 0 0 0 0
7509 7 8 1 0 0 0 0
7510 7 9 2 0 0 0 0
7511 5 10 1 0 0 0 0
7512 10 11 2 0 0 0 0
7513 10 12 1 0 0 0 0
7514 13 12 1 1 0 0 0
7515 13 14 1 0 0 0 0
7516 14 15 1 0 0 0 0
7517 15 16 1 0 0 0 0
7518 16 17 1 0 0 0 0
7519 16 18 2 0 0 0 0
7520 13 19 1 0 0 0 0
7521 19 20 1 0 0 0 0
7522 19 21 2 0 0 0 0
7523 M END
7524 > <Name>
7525 Isospaglumic acid
7526
7527 > <MolecularFormula>
7528 C11H16N2O8
7529
7530 > <MolecularWeight>
7531 304.25
7532
7533 > <ExactMass>
7534 304.0907
7535
7536 > <HeavyAtoms>
7537 21
7538
7539 > <Rings>
7540 0
7541
7542 > <AromaticRings>
7543 0
7544
7545 > <MolecularVolume>
7546 277.98
7547
7548 > <RotatableBonds>
7549 9
7550
7551 > <HydrogenBondDonors>
7552 5
7553
7554 > <HydrogenBondAcceptors>
7555 10
7556
7557 > <SLogP>
7558 -1.03
7559
7560 > <SMR>
7561 67.32
7562
7563 > <TPSA>
7564 170.10
7565
7566 > <Fsp3Carbons>
7567 0.55
7568
7569 > <Sp3Carbons>
7570 6
7571
7572 > <MolecularComplexity>
7573 41
7574
7575 $$$$
7576 Anagestone acetate
7577 NPC 12051113412D
7578
7579 27 30 0 0 0 0 999 V2000
7580 -0.8930 -2.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7581 -0.1898 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7582 -0.2117 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7583 0.4916 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7584 1.2827 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7585 1.7497 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7586 1.2473 0.7651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7587 0.4697 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7588 0.3891 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7589 -0.2555 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7590 -0.9588 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7591 -0.9369 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7592 -1.6401 -0.8045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7593 -1.6620 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7594 -2.3653 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7595 -3.0686 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7596 -3.0467 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7597 -2.3215 -2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7598 -1.6182 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7599 1.9618 1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7600 2.6762 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7601 3.3907 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7602 2.6762 -0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7603 1.2473 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7604 0.5328 2.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7605 1.9618 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7606 -0.8710 -2.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7607 1 2 1 0 0 0 0
7608 2 3 1 0 0 0 0
7609 3 4 1 0 0 0 0
7610 4 5 1 0 0 0 0
7611 5 6 1 0 0 0 0
7612 6 7 1 0 0 0 0
7613 7 8 1 0 0 0 0
7614 4 8 1 0 0 0 0
7615 8 9 1 1 0 0 0
7616 8 10 1 0 0 0 0
7617 10 11 1 0 0 0 0
7618 11 12 1 0 0 0 0
7619 3 12 1 0 0 0 0
7620 12 13 1 0 0 0 0
7621 13 14 1 1 0 0 0
7622 13 15 1 0 0 0 0
7623 15 16 1 0 0 0 0
7624 16 17 1 0 0 0 0
7625 17 18 1 0 0 0 0
7626 18 19 2 0 0 0 0
7627 1 19 1 0 0 0 0
7628 13 19 1 0 0 0 0
7629 7 20 1 6 0 0 0
7630 20 21 1 0 0 0 0
7631 21 22 1 0 0 0 0
7632 21 23 2 0 0 0 0
7633 7 24 1 1 0 0 0
7634 24 25 2 0 0 0 0
7635 24 26 1 0 0 0 0
7636 1 27 1 6 0 0 0
7637 M END
7638 > <Name>
7639 Anagestone acetate
7640
7641 > <MolecularFormula>
7642 C24H36O3
7643
7644 > <MolecularWeight>
7645 372.54
7646
7647 > <ExactMass>
7648 372.2664
7649
7650 > <HeavyAtoms>
7651 27
7652
7653 > <Rings>
7654 4
7655
7656 > <AromaticRings>
7657 0
7658
7659 > <MolecularVolume>
7660 392.77
7661
7662 > <RotatableBonds>
7663 3
7664
7665 > <HydrogenBondDonors>
7666 0
7667
7668 > <HydrogenBondAcceptors>
7669 3
7670
7671 > <SLogP>
7672 5.76
7673
7674 > <SMR>
7675 106.56
7676
7677 > <TPSA>
7678 43.37
7679
7680 > <Fsp3Carbons>
7681 0.83
7682
7683 > <Sp3Carbons>
7684 20
7685
7686 > <MolecularComplexity>
7687 38
7688
7689 $$$$
7690 Darunavir
7691 NPC 12051113412D
7692
7693 38 41 0 0 1 0 999 V2000
7694 1.4560 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7695 0.6490 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7696 0.0970 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7697 0.3941 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7698 0.9461 -1.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7699 0.6912 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7700 -0.1158 -0.7454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7701 -0.6678 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7702 -0.3707 0.0392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7703 0.1813 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7704 -0.0736 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7705 0.4784 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7706 0.2235 2.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7707 -0.5835 3.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7708 -1.1355 2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7709 -0.8806 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7710 -1.1777 0.2107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7711 -1.4326 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7712 -0.6480 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7713 -2.2396 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7714 -2.4946 1.9515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7715 -2.0096 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7716 -2.4946 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7717 -3.2792 3.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7718 -4.0638 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7719 -4.5487 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7720 -4.0638 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7721 -3.2792 2.2064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7722 1.7531 -1.8731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7723 1.9246 -1.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7724 1.5816 -2.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7725 2.5601 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7726 2.8150 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7727 3.6220 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7728 4.1740 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7729 4.9810 -2.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7730 3.9191 -1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7731 3.1121 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7732 1 2 1 0 0 0 0
7733 2 3 1 0 0 0 0
7734 2 4 1 0 0 0 0
7735 4 5 1 0 0 0 0
7736 5 6 1 0 0 0 0
7737 6 7 1 0 0 0 0
7738 7 8 1 1 0 0 0
7739 7 9 1 0 0 0 0
7740 9 10 1 0 0 0 0
7741 10 11 1 0 0 0 0
7742 11 12 1 0 0 0 0
7743 12 13 2 0 0 0 0
7744 13 14 1 0 0 0 0
7745 14 15 2 0 0 0 0
7746 15 16 1 0 0 0 0
7747 11 16 2 0 0 0 0
7748 9 17 1 1 0 0 0
7749 17 18 1 0 0 0 0
7750 18 19 2 0 0 0 0
7751 18 20 1 0 0 0 0
7752 21 20 1 6 0 0 0
7753 21 22 1 0 0 0 0
7754 22 23 1 0 0 0 0
7755 24 23 1 6 0 0 0
7756 24 25 1 0 0 0 0
7757 25 26 1 0 0 0 0
7758 26 27 1 0 0 0 0
7759 28 27 1 6 0 0 0
7760 21 28 1 0 0 0 0
7761 24 28 1 0 0 0 0
7762 5 29 1 0 0 0 0
7763 29 30 2 0 0 0 0
7764 29 31 2 0 0 0 0
7765 29 32 1 0 0 0 0
7766 32 33 1 0 0 0 0
7767 33 34 2 0 0 0 0
7768 34 35 1 0 0 0 0
7769 35 36 1 0 0 0 0
7770 35 37 2 0 0 0 0
7771 37 38 1 0 0 0 0
7772 32 38 2 0 0 0 0
7773 M END
7774 > <Name>
7775 Darunavir
7776
7777 > <MolecularFormula>
7778 C27H37N3O7S
7779
7780 > <MolecularWeight>
7781 547.66
7782
7783 > <ExactMass>
7784 547.2352
7785
7786 > <HeavyAtoms>
7787 38
7788
7789 > <Rings>
7790 4
7791
7792 > <AromaticRings>
7793 2
7794
7795 > <MolecularVolume>
7796 498.98
7797
7798 > <RotatableBonds>
7799 12
7800
7801 > <HydrogenBondDonors>
7802 3
7803
7804 > <HydrogenBondAcceptors>
7805 10
7806
7807 > <SLogP>
7808 5.74
7809
7810 > <SMR>
7811 145.65
7812
7813 > <TPSA>
7814 144.56
7815
7816 > <Fsp3Carbons>
7817 0.52
7818
7819 > <Sp3Carbons>
7820 14
7821
7822 > <MolecularComplexity>
7823 90
7824
7825 $$$$
7826 Ciprostene
7827 NPC 12051113412D
7828
7829 30 31 0 0 0 0 999 V2000
7830 7.9685 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7831 7.2540 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7832 6.5395 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7833 5.8251 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7834 5.1106 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7835 7.9685 1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7836 8.6830 0.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7837 3.6424 1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7838 4.3961 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7839 4.3098 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7840 3.5029 -0.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7841 2.9509 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7842 2.1972 -0.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7843 2.2834 0.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7844 3.0904 0.4694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7845 3.9154 -0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7846 1.6703 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7847 0.8857 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7848 0.2726 1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7849 -0.5243 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7850 -1.1077 1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7851 -0.8942 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7852 -1.4776 2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7853 -1.2640 3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7854 0.4861 1.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7855 1.4827 -0.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7856 2.6779 1.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7857 2.1972 -1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7858 1.4865 0.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7859 0.0591 0.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7860 1 2 1 0 0 0 0
7861 2 3 1 0 0 0 0
7862 3 4 1 0 0 0 0
7863 4 5 1 0 0 0 0
7864 1 6 2 0 0 0 0
7865 1 7 1 0 0 0 0
7866 8 9 1 0 0 0 0
7867 9 10 1 0 0 0 0
7868 10 11 1 0 0 0 0
7869 11 12 1 0 0 0 0
7870 12 13 1 0 0 0 0
7871 13 14 1 0 0 0 0
7872 14 15 1 0 0 0 0
7873 8 15 1 0 0 0 0
7874 11 15 1 0 0 0 0
7875 11 16 1 1 0 0 0
7876 17 18 2 0 0 0 0
7877 18 19 1 0 0 0 0
7878 19 20 1 0 0 0 0
7879 20 21 1 0 0 0 0
7880 21 22 1 0 0 0 0
7881 22 23 1 0 0 0 0
7882 23 24 1 0 0 0 0
7883 19 25 1 6 0 0 0
7884 14 17 1 1 0 0 0
7885 13 26 1 6 0 0 0
7886 5 9 2 0 0 0 0
7887 15 27 1 1 0 0 0
7888 13 28 1 1 0 0 0
7889 14 29 1 6 0 0 0
7890 19 30 1 1 0 0 0
7891 M END
7892 > <Name>
7893 Ciprostene
7894
7895 > <MolecularFormula>
7896 C22H36O4
7897
7898 > <MolecularWeight>
7899 364.52
7900
7901 > <ExactMass>
7902 364.2614
7903
7904 > <HeavyAtoms>
7905 26
7906
7907 > <Rings>
7908 2
7909
7910 > <AromaticRings>
7911 0
7912
7913 > <MolecularVolume>
7914 391.68
7915
7916 > <RotatableBonds>
7917 10
7918
7919 > <HydrogenBondDonors>
7920 3
7921
7922 > <HydrogenBondAcceptors>
7923 4
7924
7925 > <SLogP>
7926 5.03
7927
7928 > <SMR>
7929 104.83
7930
7931 > <TPSA>
7932 77.76
7933
7934 > <Fsp3Carbons>
7935 0.77
7936
7937 > <Sp3Carbons>
7938 17
7939
7940 > <MolecularComplexity>
7941 40
7942
7943 $$$$
7944 Inogatran
7945 NPC 12051113412D
7946
7947 31 32 0 0 0 0 999 V2000
7948 1.1667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7949 1.1667 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7950 1.8787 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7951 2.5907 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7952 2.5907 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7953 1.8787 -3.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7954 3.3000 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7955 3.2958 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7956 4.0125 -3.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7957 4.7250 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7958 4.7208 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7959 5.4350 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7960 5.4329 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7961 4.7181 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7962 4.0039 -0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7963 4.0044 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7964 4.0083 -4.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7965 4.7208 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7966 5.4333 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7967 5.4292 -3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7968 6.1458 -4.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7969 1.8708 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7970 2.5833 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7971 1.1542 -1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7972 0.4458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7973 -0.2708 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7974 -0.9792 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7975 -1.6958 -1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7976 -2.4042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7977 -3.1208 -1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7978 -2.4083 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7979 13 14 1 0 0 0 0
7980 14 15 1 0 0 0 0
7981 15 16 1 0 0 0 0
7982 7 8 2 0 0 0 0
7983 9 17 1 1 0 0 0
7984 1 6 1 0 0 0 0
7985 17 18 1 0 0 0 0
7986 7 9 1 0 0 0 0
7987 18 19 1 0 0 0 0
7988 2 3 1 0 0 0 0
7989 19 20 2 0 0 0 0
7990 9 10 1 0 0 0 0
7991 19 21 1 0 0 0 0
7992 3 4 1 0 0 0 0
7993 6 22 1 1 0 0 0
7994 10 11 1 0 0 0 0
7995 22 23 2 0 0 0 0
7996 11 12 1 0 0 0 0
7997 22 24 1 0 0 0 0
7998 4 5 1 0 0 0 0
7999 24 25 1 0 0 0 0
8000 5 6 1 0 0 0 0
8001 25 26 1 0 0 0 0
8002 26 27 1 0 0 0 0
8003 5 7 1 0 0 0 0
8004 27 28 1 0 0 0 0
8005 1 2 1 0 0 0 0
8006 28 29 1 0 0 0 0
8007 11 16 1 0 0 0 0
8008 29 30 1 0 0 0 0
8009 12 13 1 0 0 0 0
8010 29 31 2 0 0 0 0
8011 M END
8012 > <Name>
8013 Inogatran
8014
8015 > <MolecularFormula>
8016 C21H38N6O4
8017
8018 > <MolecularWeight>
8019 438.56
8020
8021 > <ExactMass>
8022 438.2955
8023
8024 > <HeavyAtoms>
8025 31
8026
8027 > <Rings>
8028 2
8029
8030 > <AromaticRings>
8031 0
8032
8033 > <MolecularVolume>
8034 437.74
8035
8036 > <RotatableBonds>
8037 12
8038
8039 > <HydrogenBondDonors>
8040 6
8041
8042 > <HydrogenBondAcceptors>
8043 10
8044
8045 > <SLogP>
8046 2.08
8047
8048 > <SMR>
8049 120.50
8050
8051 > <TPSA>
8052 160.64
8053
8054 > <Fsp3Carbons>
8055 0.81
8056
8057 > <Sp3Carbons>
8058 17
8059
8060 > <MolecularComplexity>
8061 60
8062
8063 $$$$
8064 Ouabain
8065 NPC 12051113412D
8066
8067 43 48 0 0 0 0 999 V2000
8068 -0.2327 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8069 0.4863 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8070 -0.2327 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8071 -0.9416 0.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8072 -0.1806 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8073 1.1916 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8074 0.4863 1.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8075 0.4863 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8076 -0.9416 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8077 -0.2327 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8078 -1.6605 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8079 -1.4660 1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8080 -0.8234 1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8081 1.9037 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8082 1.1916 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8083 1.1916 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8084 0.1563 2.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8085 -1.6605 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8086 1.9037 1.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8087 2.6958 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8088 1.9975 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8089 -2.3623 -1.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8090 2.6958 1.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8091 1.9975 2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8092 3.1786 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8093 -2.8765 -2.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8094 2.9633 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8095 -2.4353 -2.7480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8096 -3.6857 -2.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8097 2.7410 3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8098 3.7694 2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8099 -2.8556 -3.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8100 -1.6223 -2.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8101 -4.0993 -2.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8102 3.4460 3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8103 4.0716 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8104 -3.6823 -3.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8105 -2.4353 -4.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8106 -4.9155 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8107 4.8773 3.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8108 -4.0750 -4.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8109 0.4863 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8110 1.1916 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8111 1 2 1 0 0 0 0
8112 1 3 1 0 0 0 0
8113 1 4 1 0 0 0 0
8114 1 5 1 1 0 0 0
8115 2 6 1 0 0 0 0
8116 2 7 1 0 0 0 0
8117 3 8 1 0 0 0 0
8118 3 9 1 0 0 0 0
8119 3 10 1 1 0 0 0
8120 4 11 1 0 0 0 0
8121 4 12 1 1 0 0 0
8122 5 13 1 0 0 0 0
8123 6 14 1 0 0 0 0
8124 6 15 1 0 0 0 0
8125 7 16 1 0 0 0 0
8126 7 17 1 6 0 0 0
8127 9 18 1 0 0 0 0
8128 14 19 1 0 0 0 0
8129 14 20 1 0 0 0 0
8130 14 21 1 1 0 0 0
8131 18 22 1 1 0 0 0
8132 19 23 1 0 0 0 0
8133 19 24 1 1 0 0 0
8134 20 25 1 0 0 0 0
8135 26 22 1 1 0 0 0
8136 23 27 1 1 0 0 0
8137 26 28 1 0 0 0 0
8138 26 29 1 0 0 0 0
8139 27 30 1 0 0 0 0
8140 27 31 2 0 0 0 0
8141 28 32 1 0 0 0 0
8142 28 33 1 6 0 0 0
8143 29 34 1 0 0 0 0
8144 30 35 1 0 0 0 0
8145 31 36 1 0 0 0 0
8146 32 37 1 0 0 0 0
8147 32 38 1 6 0 0 0
8148 34 39 1 6 0 0 0
8149 36 40 2 0 0 0 0
8150 37 41 1 1 0 0 0
8151 8 15 1 0 0 0 0
8152 11 18 1 0 0 0 0
8153 16 19 1 0 0 0 0
8154 23 25 1 0 0 0 0
8155 34 37 1 0 0 0 0
8156 35 36 1 0 0 0 0
8157 2 42 1 6 0 0 0
8158 6 43 1 1 0 0 0
8159 M END
8160 > <Name>
8161 Ouabain
8162
8163 > <MolecularFormula>
8164 C29H44O12
8165
8166 > <MolecularWeight>
8167 584.65
8168
8169 > <ExactMass>
8170 584.2833
8171
8172 > <HeavyAtoms>
8173 41
8174
8175 > <Rings>
8176 6
8177
8178 > <AromaticRings>
8179 0
8180
8181 > <MolecularVolume>
8182 536.30
8183
8184 > <RotatableBonds>
8185 4
8186
8187 > <HydrogenBondDonors>
8188 8
8189
8190 > <HydrogenBondAcceptors>
8191 12
8192
8193 > <SLogP>
8194 1.92
8195
8196 > <SMR>
8197 144.70
8198
8199 > <TPSA>
8200 210.74
8201
8202 > <Fsp3Carbons>
8203 0.90
8204
8205 > <Sp3Carbons>
8206 26
8207
8208 > <MolecularComplexity>
8209 55
8210
8211 $$$$
8212 Desoxycortone
8213 NPC 12051113412D
8214
8215 24 27 0 0 1 0 999 V2000
8216 0.8476 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8217 0.9064 0.5965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8218 0.1919 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8219 -0.5226 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8220 -0.5226 -0.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8221 0.1919 -0.6410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8222 0.1919 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8223 -0.5226 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8224 -1.2371 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8225 -1.9515 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8226 -2.6660 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8227 -3.3805 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8228 -2.6660 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8229 -1.9515 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8230 -1.2371 -0.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8231 -1.2371 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8232 0.9064 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8233 1.6910 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8234 2.1759 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8235 1.6910 0.8514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8236 1.9459 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8237 1.3939 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8238 2.7529 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8239 3.0078 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8240 2 1 1 1 0 0 0
8241 2 3 1 0 0 0 0
8242 3 4 1 0 0 0 0
8243 5 4 1 1 0 0 0
8244 5 6 1 0 0 0 0
8245 6 7 1 6 0 0 0
8246 7 8 1 0 0 0 0
8247 8 9 1 0 0 0 0
8248 9 10 2 0 0 0 0
8249 10 11 1 0 0 0 0
8250 11 12 2 0 0 0 0
8251 11 13 1 0 0 0 0
8252 13 14 1 0 0 0 0
8253 14 15 1 0 0 0 0
8254 5 15 1 0 0 0 0
8255 9 15 1 0 0 0 0
8256 15 16 1 1 0 0 0
8257 6 17 1 0 0 0 0
8258 2 17 1 0 0 0 0
8259 17 18 1 1 0 0 0
8260 18 19 1 0 0 0 0
8261 19 20 1 0 0 0 0
8262 2 20 1 0 0 0 0
8263 20 21 1 1 0 0 0
8264 21 22 2 0 0 0 0
8265 21 23 1 0 0 0 0
8266 23 24 1 0 0 0 0
8267 M END
8268 > <Name>
8269 Desoxycortone
8270
8271 > <MolecularFormula>
8272 C21H30O3
8273
8274 > <MolecularWeight>
8275 330.46
8276
8277 > <ExactMass>
8278 330.2195
8279
8280 > <HeavyAtoms>
8281 24
8282
8283 > <Rings>
8284 4
8285
8286 > <AromaticRings>
8287 0
8288
8289 > <MolecularVolume>
8290 340.87
8291
8292 > <RotatableBonds>
8293 2
8294
8295 > <HydrogenBondDonors>
8296 1
8297
8298 > <HydrogenBondAcceptors>
8299 3
8300
8301 > <SLogP>
8302 3.98
8303
8304 > <SMR>
8305 92.78
8306
8307 > <TPSA>
8308 54.37
8309
8310 > <Fsp3Carbons>
8311 0.81
8312
8313 > <Sp3Carbons>
8314 17
8315
8316 > <MolecularComplexity>
8317 44
8318
8319 $$$$
8320 Hydroxyprogesterone caproate
8321 NPC 12051113412D
8322
8323 34 37 0 0 0 0 999 V2000
8324 0.7956 0.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8325 -0.0080 0.2853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8326 1.2737 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8327 1.6313 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8328 0.7956 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8329 -0.0080 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8330 -0.7191 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8331 -0.0080 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8332 0.7956 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8333 2.2259 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8334 0.2009 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8335 1.4264 1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8336 -0.7191 -0.9522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8337 -1.4304 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8338 2.9974 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8339 2.0774 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8340 -1.4304 -0.5464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8341 -0.7191 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8342 3.1380 1.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8343 -2.1416 -0.9522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8344 -1.4304 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8345 3.8813 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8346 -2.1416 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8347 -2.8608 -0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8348 -2.1416 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8349 4.0582 2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8350 -2.8608 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8351 -3.5840 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8352 4.8054 2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8353 -3.5840 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8354 -4.3113 -2.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8355 -0.0080 -1.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8356 -1.4425 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8357 -0.7191 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8358 1 2 1 0 0 0 0
8359 1 3 1 0 0 0 0
8360 1 4 1 6 0 0 0
8361 1 5 1 1 0 0 0
8362 2 6 1 0 0 0 0
8363 2 7 1 0 0 0 0
8364 2 8 1 1 0 0 0
8365 3 9 1 0 0 0 0
8366 4 10 1 0 0 0 0
8367 5 11 1 0 0 0 0
8368 5 12 2 0 0 0 0
8369 6 13 1 0 0 0 0
8370 7 14 1 0 0 0 0
8371 10 15 1 0 0 0 0
8372 10 16 2 0 0 0 0
8373 13 17 1 0 0 0 0
8374 13 18 1 0 0 0 0
8375 15 19 1 0 0 0 0
8376 17 20 1 0 0 0 0
8377 18 21 1 0 0 0 0
8378 19 22 1 0 0 0 0
8379 20 23 1 0 0 0 0
8380 20 24 1 0 0 0 0
8381 20 25 1 1 0 0 0
8382 22 26 1 0 0 0 0
8383 23 27 2 0 0 0 0
8384 24 28 1 0 0 0 0
8385 26 29 1 0 0 0 0
8386 27 30 1 0 0 0 0
8387 30 31 2 0 0 0 0
8388 6 9 1 0 0 0 0
8389 14 17 1 0 0 0 0
8390 21 23 1 0 0 0 0
8391 28 30 1 0 0 0 0
8392 6 32 1 6 0 0 0
8393 17 33 1 6 0 0 0
8394 13 34 1 1 0 0 0
8395 M END
8396 > <Name>
8397 Hydroxyprogesterone caproate
8398
8399 > <MolecularFormula>
8400 C27H40O4
8401
8402 > <MolecularWeight>
8403 428.60
8404
8405 > <ExactMass>
8406 428.2927
8407
8408 > <HeavyAtoms>
8409 31
8410
8411 > <Rings>
8412 4
8413
8414 > <AromaticRings>
8415 0
8416
8417 > <MolecularVolume>
8418 450.82
8419
8420 > <RotatableBonds>
8421 7
8422
8423 > <HydrogenBondDonors>
8424 0
8425
8426 > <HydrogenBondAcceptors>
8427 4
8428
8429 > <SLogP>
8430 6.26
8431
8432 > <SMR>
8433 120.87
8434
8435 > <TPSA>
8436 60.44
8437
8438 > <Fsp3Carbons>
8439 0.81
8440
8441 > <Sp3Carbons>
8442 22
8443
8444 > <MolecularComplexity>
8445 39
8446
8447 $$$$
8448 Triclabendazole
8449 NPC 12051113412D
8450
8451 21 23 0 0 0 0 999 V2000
8452 3.5136 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8453 3.1011 -0.9769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8454 2.2761 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8455 1.7912 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8456 1.0066 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8457 0.2921 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8458 -0.4223 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8459 -1.1368 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8460 -1.1368 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8461 -0.4223 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8462 -0.4223 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8463 -1.1368 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8464 -1.8513 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8465 -2.5658 2.3231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8466 -1.8513 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8467 -2.5658 0.6731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8468 -0.4223 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8469 -1.1368 -1.8019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8470 0.2921 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8471 1.0066 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8472 1.7912 -1.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8473 1 2 1 0 0 0 0
8474 2 3 1 0 0 0 0
8475 3 4 2 0 0 0 0
8476 4 5 1 0 0 0 0
8477 5 6 1 0 0 0 0
8478 6 7 2 0 0 0 0
8479 7 8 1 0 0 0 0
8480 8 9 1 0 0 0 0
8481 9 10 1 0 0 0 0
8482 10 11 2 0 0 0 0
8483 11 12 1 0 0 0 0
8484 12 13 2 0 0 0 0
8485 13 14 1 0 0 0 0
8486 13 15 1 0 0 0 0
8487 9 15 2 0 0 0 0
8488 15 16 1 0 0 0 0
8489 7 17 1 0 0 0 0
8490 17 18 1 0 0 0 0
8491 17 19 2 0 0 0 0
8492 19 20 1 0 0 0 0
8493 5 20 2 0 0 0 0
8494 20 21 1 0 0 0 0
8495 3 21 1 0 0 0 0
8496 M END
8497 > <Name>
8498 Triclabendazole
8499
8500 > <MolecularFormula>
8501 C14H9Cl3N2OS
8502
8503 > <MolecularWeight>
8504 359.66
8505
8506 > <ExactMass>
8507 357.9501
8508
8509 > <HeavyAtoms>
8510 21
8511
8512 > <Rings>
8513 3
8514
8515 > <AromaticRings>
8516 3
8517
8518 > <MolecularVolume>
8519 257.43
8520
8521 > <RotatableBonds>
8522 3
8523
8524 > <HydrogenBondDonors>
8525 1
8526
8527 > <HydrogenBondAcceptors>
8528 3
8529
8530 > <SLogP>
8531 5.88
8532
8533 > <SMR>
8534 89.35
8535
8536 > <TPSA>
8537 37.91
8538
8539 > <Fsp3Carbons>
8540 0.07
8541
8542 > <Sp3Carbons>
8543 1
8544
8545 > <MolecularComplexity>
8546 61
8547
8548 $$$$
8549 Eprosartan
8550 NPC 12051113412D
8551
8552 30 32 0 0 0 0 999 V2000
8553 -4.7391 -3.8584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8554 -5.5629 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8555 -5.7765 -3.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8556 -5.0846 -2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8557 -4.4434 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8558 -2.0527 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8559 -2.1818 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8560 -1.4467 -3.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8561 -0.8634 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8562 -1.2379 -2.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8563 2.4321 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8564 1.6082 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8565 1.1589 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8566 0.3351 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8567 -0.0395 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8568 0.4098 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8569 1.2337 -2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8570 2.8067 -0.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8571 2.8814 -2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8572 -0.8634 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8573 -0.0485 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8574 0.2471 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8575 1.0620 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8576 1.3576 -4.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8577 -2.6361 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8578 -3.4330 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8579 -4.0164 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8580 -3.6465 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8581 -4.8132 -1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8582 -3.8028 -0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8583 1 2 1 0 0 0 0
8584 15 16 1 0 0 0 0
8585 3 4 1 0 0 0 0
8586 16 17 2 0 0 0 0
8587 17 12 1 0 0 0 0
8588 7 8 1 0 0 0 0
8589 11 18 2 0 0 0 0
8590 8 9 2 0 0 0 0
8591 11 19 1 0 0 0 0
8592 9 10 1 0 0 0 0
8593 15 20 1 0 0 0 0
8594 20 10 1 0 0 0 0
8595 10 6 1 0 0 0 0
8596 9 21 1 0 0 0 0
8597 5 1 1 0 0 0 0
8598 21 22 1 0 0 0 0
8599 6 7 2 0 0 0 0
8600 22 23 1 0 0 0 0
8601 11 12 1 0 0 0 0
8602 23 24 1 0 0 0 0
8603 6 25 1 0 0 0 0
8604 12 13 2 0 0 0 0
8605 25 26 2 0 0 0 0
8606 4 5 2 0 0 0 0
8607 26 27 1 0 0 0 0
8608 13 14 1 0 0 0 0
8609 26 28 1 0 0 0 0
8610 2 3 2 0 0 0 0
8611 27 29 1 0 0 0 0
8612 14 15 2 0 0 0 0
8613 27 30 2 0 0 0 0
8614 28 5 1 0 0 0 0
8615 M END
8616 > <Name>
8617 Eprosartan
8618
8619 > <MolecularFormula>
8620 C23H24N2O4S
8621
8622 > <MolecularWeight>
8623 424.51
8624
8625 > <ExactMass>
8626 424.1457
8627
8628 > <HeavyAtoms>
8629 30
8630
8631 > <Rings>
8632 3
8633
8634 > <AromaticRings>
8635 3
8636
8637 > <MolecularVolume>
8638 385.95
8639
8640 > <RotatableBonds>
8641 10
8642
8643 > <HydrogenBondDonors>
8644 2
8645
8646 > <HydrogenBondAcceptors>
8647 6
8648
8649 > <SLogP>
8650 4.74
8651
8652 > <SMR>
8653 116.98
8654
8655 > <TPSA>
8656 92.42
8657
8658 > <Fsp3Carbons>
8659 0.26
8660
8661 > <Sp3Carbons>
8662 6
8663
8664 > <MolecularComplexity>
8665 58
8666
8667 $$$$
8668 Nifurfoline
8669 NPC 12051113412D
8670
8671 24 26 0 0 0 0 999 V2000
8672 6.2729 -0.4099 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8673 5.5585 -0.8224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8674 4.8440 -0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8675 5.5585 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8676 6.2259 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8677 5.9710 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8678 5.1460 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8679 4.8910 -2.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8680 4.6611 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8681 3.8406 -3.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8682 3.3556 -4.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8683 3.6106 -4.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8684 2.9431 -5.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8685 2.9431 -6.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8686 2.2757 -4.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8687 1.4911 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8688 0.8780 -4.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8689 0.0934 -4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8690 -0.5197 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8691 -0.3482 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8692 0.4364 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8693 1.0495 -3.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8694 2.5306 -4.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8695 2.0457 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8696 1 2 1 0 0 0 0
8697 2 3 2 0 0 0 0
8698 2 4 1 0 0 0 0
8699 4 5 2 0 0 0 0
8700 5 6 1 0 0 0 0
8701 6 7 2 0 0 0 0
8702 7 8 1 0 0 0 0
8703 4 8 1 0 0 0 0
8704 7 9 1 0 0 0 0
8705 9 10 2 0 0 0 0
8706 10 11 1 0 0 0 0
8707 11 12 1 0 0 0 0
8708 12 13 1 0 0 0 0
8709 13 14 2 0 0 0 0
8710 13 15 1 0 0 0 0
8711 15 16 1 0 0 0 0
8712 16 17 1 0 0 0 0
8713 17 18 1 0 0 0 0
8714 18 19 1 0 0 0 0
8715 19 20 1 0 0 0 0
8716 20 21 1 0 0 0 0
8717 21 22 1 0 0 0 0
8718 17 22 1 0 0 0 0
8719 15 23 1 0 0 0 0
8720 11 23 1 0 0 0 0
8721 23 24 2 0 0 0 0
8722 M CHG 2 1 -1 2 1
8723 M END
8724 > <Name>
8725 Nifurfoline
8726
8727 > <MolecularFormula>
8728 C13H15N5O6
8729
8730 > <MolecularWeight>
8731 337.29
8732
8733 > <ExactMass>
8734 337.1022
8735
8736 > <HeavyAtoms>
8737 24
8738
8739 > <Rings>
8740 3
8741
8742 > <AromaticRings>
8743 1
8744
8745 > <MolecularVolume>
8746 277.38
8747
8748 > <RotatableBonds>
8749 5
8750
8751 > <HydrogenBondDonors>
8752 0
8753
8754 > <HydrogenBondAcceptors>
8755 11
8756
8757 > <SLogP>
8758 1.50
8759
8760 > <SMR>
8761 81.61
8762
8763 > <TPSA>
8764 123.80
8765
8766 > <Fsp3Carbons>
8767 0.46
8768
8769 > <Sp3Carbons>
8770 6
8771
8772 > <MolecularComplexity>
8773 74
8774
8775 $$$$
8776 Clometocillin
8777 NPC 12051113412D
8778
8779 28 30 0 0 0 0 999 V2000
8780 8.9237 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8781 8.4388 -2.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8782 7.6542 -3.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8783 7.6542 -3.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8784 6.8292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8785 6.8292 -3.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8786 6.2459 -2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8787 9.7274 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8788 9.6759 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8789 8.6636 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8790 8.0884 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8791 9.4634 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8792 7.6569 -4.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8793 6.2458 -4.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8794 5.5250 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8795 4.8083 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8796 4.0917 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8797 5.5276 -3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8798 4.8065 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8799 5.3875 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8800 4.0934 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8801 3.3775 -2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8802 2.6610 -3.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8803 2.6647 -4.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8804 3.3811 -4.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8805 1.9454 -2.7843 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8806 1.9523 -4.4420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8807 8.4388 -4.1132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8808 4 5 1 0 0 0 0
8809 3 13 1 1 0 0 0
8810 5 6 1 0 0 0 0
8811 6 14 1 6 0 0 0
8812 6 3 1 0 0 0 0
8813 14 15 1 0 0 0 0
8814 15 16 1 0 0 0 0
8815 5 7 2 0 0 0 0
8816 16 17 1 0 0 0 0
8817 15 18 2 0 0 0 0
8818 1 8 1 0 0 0 0
8819 16 19 1 0 0 0 0
8820 19 20 1 0 0 0 0
8821 1 9 1 0 0 0 0
8822 17 21 2 0 0 0 0
8823 21 22 1 0 0 0 0
8824 2 10 1 1 0 0 0
8825 22 23 2 0 0 0 0
8826 23 24 1 0 0 0 0
8827 10 11 1 0 0 0 0
8828 24 25 2 0 0 0 0
8829 25 17 1 0 0 0 0
8830 23 26 1 0 0 0 0
8831 10 12 2 0 0 0 0
8832 24 27 1 0 0 0 0
8833 3 28 1 0 0 0 0
8834 4 3 1 0 0 0 0
8835 2 4 1 0 0 0 0
8836 28 1 1 0 0 0 0
8837 2 1 1 0 0 0 0
8838 M END
8839 > <Name>
8840 Clometocillin
8841
8842 > <MolecularFormula>
8843 C17H18Cl2N2O5S
8844
8845 > <MolecularWeight>
8846 433.31
8847
8848 > <ExactMass>
8849 432.0313
8850
8851 > <HeavyAtoms>
8852 27
8853
8854 > <Rings>
8855 3
8856
8857 > <AromaticRings>
8858 1
8859
8860 > <MolecularVolume>
8861 353.72
8862
8863 > <RotatableBonds>
8864 5
8865
8866 > <HydrogenBondDonors>
8867 2
8868
8869 > <HydrogenBondAcceptors>
8870 7
8871
8872 > <SLogP>
8873 3.46
8874
8875 > <SMR>
8876 103.92
8877
8878 > <TPSA>
8879 95.94
8880
8881 > <Fsp3Carbons>
8882 0.47
8883
8884 > <Sp3Carbons>
8885 8
8886
8887 > <MolecularComplexity>
8888 66
8889
8890 $$$$
8891 Hydrocortamate
8892 NPC 12051113412D
8893
8894 37 40 0 0 0 0 999 V2000
8895 2.5079 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8896 2.5079 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8897 3.3021 -0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8898 1.7959 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8899 2.5046 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8900 1.7959 -2.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8901 3.3021 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8902 3.7909 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8903 3.2955 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8904 4.2045 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8905 1.0935 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8906 1.0935 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8907 1.7959 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8908 3.8665 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8909 2.6358 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8910 0.3684 -0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8911 0.3684 -2.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8912 1.0935 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8913 3.8665 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8914 0.3684 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8915 -0.3471 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8916 0.3684 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8917 4.6147 1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8918 -0.3471 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8919 -1.0591 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8920 5.2513 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8921 4.6147 2.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8922 -1.0591 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8923 5.9470 1.5802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8924 -1.7779 -3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8925 6.5836 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8926 5.9470 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8927 7.2662 1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8928 6.6131 2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8929 1.0865 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8930 1.7884 -1.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8931 2.5020 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8932 1 4 1 0 0 0 0
8933 1 5 1 1 0 0 0
8934 2 6 1 0 0 0 0
8935 2 7 1 0 0 0 0
8936 3 8 1 0 0 0 0
8937 3 9 1 0 0 0 0
8938 3 10 1 6 0 0 0
8939 4 11 1 0 0 0 0
8940 6 12 1 0 0 0 0
8941 6 13 1 0 0 0 0
8942 9 14 1 0 0 0 0
8943 9 15 2 0 0 0 0
8944 11 16 1 1 0 0 0
8945 12 17 1 0 0 0 0
8946 13 18 1 0 0 0 0
8947 14 19 1 0 0 0 0
8948 17 20 1 0 0 0 0
8949 17 21 1 0 0 0 0
8950 17 22 1 1 0 0 0
8951 19 23 1 0 0 0 0
8952 20 24 2 0 0 0 0
8953 21 25 1 0 0 0 0
8954 23 26 1 0 0 0 0
8955 23 27 2 0 0 0 0
8956 24 28 1 0 0 0 0
8957 26 29 1 0 0 0 0
8958 28 30 2 0 0 0 0
8959 29 31 1 0 0 0 0
8960 29 32 1 0 0 0 0
8961 31 33 1 0 0 0 0
8962 32 34 1 0 0 0 0
8963 7 8 1 0 0 0 0
8964 11 12 1 0 0 0 0
8965 18 20 1 0 0 0 0
8966 25 28 1 0 0 0 0
8967 12 35 1 6 0 0 0
8968 6 36 1 1 0 0 0
8969 1 2 1 0 0 0 0
8970 2 37 1 6 0 0 0
8971 1 3 1 0 0 0 0
8972 M END
8973 > <Name>
8974 Hydrocortamate
8975
8976 > <MolecularFormula>
8977 C27H41NO6
8978
8979 > <MolecularWeight>
8980 475.62
8981
8982 > <ExactMass>
8983 475.2934
8984
8985 > <HeavyAtoms>
8986 34
8987
8988 > <Rings>
8989 4
8990
8991 > <AromaticRings>
8992 0
8993
8994 > <MolecularVolume>
8995 479.40
8996
8997 > <RotatableBonds>
8998 8
8999
9000 > <HydrogenBondDonors>
9001 2
9002
9003 > <HydrogenBondAcceptors>
9004 7
9005
9006 > <SLogP>
9007 4.39
9008
9009 > <SMR>
9010 129.79
9011
9012 > <TPSA>
9013 104.14
9014
9015 > <Fsp3Carbons>
9016 0.81
9017
9018 > <Sp3Carbons>
9019 22
9020
9021 > <MolecularComplexity>
9022 59
9023
9024 $$$$
9025 Medrysone
9026 NPC 12051113412D
9027
9028 28 31 0 0 0 0 999 V2000
9029 -0.3301 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9030 0.3728 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9031 -1.0444 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9032 -0.3301 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9033 1.0843 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9034 0.3728 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9035 -1.0444 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9036 -1.7617 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9037 -1.0444 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9038 0.3728 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9039 -1.0444 1.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9040 1.0843 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9041 1.8783 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9042 -0.3301 -1.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9043 -1.7617 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9044 -2.4759 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9045 1.8783 1.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9046 1.0843 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9047 2.3934 0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9048 -0.3301 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9049 -2.4759 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9050 2.1259 1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9051 -3.1788 -1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9052 1.6534 2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9053 2.8487 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9054 0.3728 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9055 1.0843 -0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9056 -0.3301 -0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9057 1 2 1 0 0 0 0
9058 1 3 1 0 0 0 0
9059 1 4 1 0 0 0 0
9060 2 5 1 0 0 0 0
9061 2 6 1 0 0 0 0
9062 3 7 1 0 0 0 0
9063 3 8 1 0 0 0 0
9064 3 9 1 1 0 0 0
9065 4 10 1 0 0 0 0
9066 4 11 1 1 0 0 0
9067 5 12 1 0 0 0 0
9068 5 13 1 0 0 0 0
9069 6 14 1 0 0 0 0
9070 7 15 2 0 0 0 0
9071 8 16 1 0 0 0 0
9072 12 17 1 0 0 0 0
9073 12 18 1 1 0 0 0
9074 13 19 1 0 0 0 0
9075 14 20 1 6 0 0 0
9076 15 21 1 0 0 0 0
9077 17 22 1 1 0 0 0
9078 21 23 2 0 0 0 0
9079 22 24 1 0 0 0 0
9080 22 25 2 0 0 0 0
9081 7 14 1 0 0 0 0
9082 10 12 1 0 0 0 0
9083 16 21 1 0 0 0 0
9084 17 19 1 0 0 0 0
9085 2 26 1 1 0 0 0
9086 5 27 1 6 0 0 0
9087 1 28 1 6 0 0 0
9088 M END
9089 > <Name>
9090 Medrysone
9091
9092 > <MolecularFormula>
9093 C22H32O3
9094
9095 > <MolecularWeight>
9096 344.49
9097
9098 > <ExactMass>
9099 344.2351
9100
9101 > <HeavyAtoms>
9102 25
9103
9104 > <Rings>
9105 4
9106
9107 > <AromaticRings>
9108 0
9109
9110 > <MolecularVolume>
9111 358.17
9112
9113 > <RotatableBonds>
9114 1
9115
9116 > <HydrogenBondDonors>
9117 1
9118
9119 > <HydrogenBondAcceptors>
9120 3
9121
9122 > <SLogP>
9123 4.23
9124
9125 > <SMR>
9126 97.33
9127
9128 > <TPSA>
9129 54.37
9130
9131 > <Fsp3Carbons>
9132 0.82
9133
9134 > <Sp3Carbons>
9135 18
9136
9137 > <MolecularComplexity>
9138 40
9139
9140 $$$$
9141 Desoxycorticosterone acetate
9142 NPC 12051113412D
9143
9144 30 33 0 0 1 0 999 V2000
9145 3.9131 1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9146 3.3610 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9147 3.6160 3.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9148 2.5541 2.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9149 2.2991 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9150 1.4922 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9151 0.9401 1.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9152 1.2372 0.5380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9153 1.7222 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9154 1.2372 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9155 0.4526 -0.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9156 -0.2619 -0.9545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9157 -0.2619 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9158 -0.9763 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9159 -1.6908 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9160 -2.4053 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9161 -3.1197 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9162 -3.8342 -2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9163 -3.1197 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9164 -2.4053 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9165 -1.6908 -0.9545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9166 -1.6908 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9167 -0.9763 -0.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9168 -0.9763 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9169 -0.2619 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9170 0.4526 0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9171 0.3939 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9172 -0.9763 -1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9173 -0.2619 -0.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9174 0.4526 -1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9175 1 2 1 0 0 0 0
9176 2 3 2 0 0 0 0
9177 2 4 1 0 0 0 0
9178 4 5 1 0 0 0 0
9179 5 6 1 0 0 0 0
9180 6 7 2 0 0 0 0
9181 8 6 1 1 0 0 0
9182 8 9 1 0 0 0 0
9183 9 10 1 0 0 0 0
9184 10 11 1 0 0 0 0
9185 11 12 1 0 0 0 0
9186 12 13 1 0 0 0 0
9187 13 14 1 0 0 0 0
9188 14 15 1 0 0 0 0
9189 15 16 2 0 0 0 0
9190 16 17 1 0 0 0 0
9191 17 18 2 0 0 0 0
9192 17 19 1 0 0 0 0
9193 19 20 1 0 0 0 0
9194 20 21 1 0 0 0 0
9195 15 21 1 0 0 0 0
9196 21 22 1 1 0 0 0
9197 21 23 1 0 0 0 0
9198 12 23 1 0 0 0 0
9199 23 24 1 0 0 0 0
9200 24 25 1 0 0 0 0
9201 25 26 1 0 0 0 0
9202 8 26 1 0 0 0 0
9203 11 26 1 0 0 0 0
9204 26 27 1 1 0 0 0
9205 23 28 1 6 0 0 0
9206 12 29 1 1 0 0 0
9207 11 30 1 6 0 0 0
9208 M END
9209 > <Name>
9210 Desoxycorticosterone acetate
9211
9212 > <MolecularFormula>
9213 C23H32O4
9214
9215 > <MolecularWeight>
9216 372.50
9217
9218 > <ExactMass>
9219 372.2301
9220
9221 > <HeavyAtoms>
9222 27
9223
9224 > <Rings>
9225 4
9226
9227 > <AromaticRings>
9228 0
9229
9230 > <MolecularVolume>
9231 381.62
9232
9233 > <RotatableBonds>
9234 4
9235
9236 > <HydrogenBondDonors>
9237 0
9238
9239 > <HydrogenBondAcceptors>
9240 4
9241
9242 > <SLogP>
9243 4.55
9244
9245 > <SMR>
9246 102.33
9247
9248 > <TPSA>
9249 60.44
9250
9251 > <Fsp3Carbons>
9252 0.78
9253
9254 > <Sp3Carbons>
9255 18
9256
9257 > <MolecularComplexity>
9258 40
9259
9260 $$$$
9261 Sitogluside
9262 NPC 12051113412D
9263
9264 44 48 0 0 0 0 999 V2000
9265 -0.7591 -4.8077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9266 0.0661 -4.8036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9267 0.4709 -4.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9268 0.0589 -3.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9269 -0.7663 -3.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9270 -1.1796 -4.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9271 -1.1805 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9272 -1.1661 -5.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9273 1.2962 -4.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9274 -2.0047 -4.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9275 0.4833 -5.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9276 -0.7693 -1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9277 2.0048 -3.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9278 2.7203 -4.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9279 2.7084 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9280 1.9957 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9281 3.4239 -2.8386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9282 3.4259 -3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9283 4.1339 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9284 4.8442 -3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9285 4.1297 -2.4241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9286 4.8397 -2.8376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9287 4.8441 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9288 4.1288 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9289 5.5540 -1.6108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9290 5.5474 -2.4343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9291 6.3406 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9292 7.4286 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9293 6.6115 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9294 7.9685 -1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9295 9.0456 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9296 9.3242 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9297 8.7842 -0.9028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9298 3.4177 -2.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9299 5.5475 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9300 4.1220 -3.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9301 5.7559 -3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9302 4.8348 -2.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9303 6.0734 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9304 9.0594 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9305 10.1359 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9306 9.8707 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9307 6.3300 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9308 6.8202 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9309 21 22 1 0 0 0 0
9310 6 10 1 6 0 0 0
9311 3 4 1 0 0 0 0
9312 2 11 1 6 0 0 0
9313 4 5 1 0 0 0 0
9314 21 24 1 0 0 0 0
9315 22 26 1 0 0 0 0
9316 25 23 1 0 0 0 0
9317 23 24 1 0 0 0 0
9318 7 12 1 0 0 0 0
9319 5 6 1 0 0 0 0
9320 9 13 1 0 0 0 0
9321 13 14 1 0 0 0 0
9322 5 7 1 1 0 0 0
9323 1 2 1 0 0 0 0
9324 27 29 1 0 0 0 0
9325 30 28 1 0 0 0 0
9326 28 29 1 0 0 0 0
9327 13 16 1 0 0 0 0
9328 14 18 1 0 0 0 0
9329 17 15 1 0 0 0 0
9330 15 16 1 0 0 0 0
9331 30 33 1 0 0 0 0
9332 31 32 1 0 0 0 0
9333 32 33 1 0 0 0 0
9334 17 18 1 0 0 0 0
9335 17 34 1 1 0 0 0
9336 1 8 1 1 0 0 0
9337 25 35 1 1 0 0 0
9338 1 6 1 0 0 0 0
9339 21 36 1 6 0 0 0
9340 3 9 1 1 0 0 0
9341 26 37 1 6 0 0 0
9342 2 3 1 0 0 0 0
9343 22 38 1 1 0 0 0
9344 17 21 1 0 0 0 0
9345 29 39 1 6 0 0 0
9346 18 19 2 0 0 0 0
9347 33 40 1 1 0 0 0
9348 19 20 1 0 0 0 0
9349 32 41 1 0 0 0 0
9350 20 22 1 0 0 0 0
9351 40 42 1 0 0 0 0
9352 26 43 1 0 0 0 0
9353 25 26 1 0 0 0 0
9354 27 25 1 0 0 0 0
9355 43 44 1 0 0 0 0
9356 27 44 1 0 0 0 0
9357 M END
9358 > <Name>
9359 Sitogluside
9360
9361 > <MolecularFormula>
9362 C35H60O6
9363
9364 > <MolecularWeight>
9365 576.85
9366
9367 > <ExactMass>
9368 576.4390
9369
9370 > <HeavyAtoms>
9371 41
9372
9373 > <Rings>
9374 5
9375
9376 > <AromaticRings>
9377 0
9378
9379 > <MolecularVolume>
9380 602.36
9381
9382 > <RotatableBonds>
9383 9
9384
9385 > <HydrogenBondDonors>
9386 4
9387
9388 > <HydrogenBondAcceptors>
9389 6
9390
9391 > <SLogP>
9392 7.85
9393
9394 > <SMR>
9395 164.41
9396
9397 > <TPSA>
9398 101.45
9399
9400 > <Fsp3Carbons>
9401 0.94
9402
9403 > <Sp3Carbons>
9404 33
9405
9406 > <MolecularComplexity>
9407 53
9408
9409 $$$$
9410 Quingestrone
9411 NPC 12051113412D
9412
9413 31 35 0 0 0 0 999 V2000
9414 1.8512 0.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9415 1.8512 0.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9416 2.6360 1.1393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9417 1.1259 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9418 1.9296 1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9419 1.1259 -0.3464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9420 2.6360 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9421 3.1232 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9422 2.8877 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9423 0.4195 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9424 0.4195 0.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9425 1.1259 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9426 2.3383 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9427 3.6969 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9428 -0.3005 -0.3464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9429 0.4195 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9430 -0.3005 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9431 -1.0068 0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9432 -0.3005 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9433 -1.0068 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9434 -1.7186 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9435 -1.7186 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9436 -2.4357 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9437 -3.1503 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9438 -3.9108 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9439 -3.2341 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9440 -4.4656 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9441 -4.0434 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9442 1.1259 0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9443 0.4195 -0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9444 1.8512 -0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9445 1 2 1 0 0 0 0
9446 1 3 1 0 0 0 0
9447 1 4 1 0 0 0 0
9448 1 5 1 1 0 0 0
9449 2 6 1 0 0 0 0
9450 2 7 1 0 0 0 0
9451 3 8 1 0 0 0 0
9452 3 9 1 1 0 0 0
9453 4 10 1 0 0 0 0
9454 6 11 1 0 0 0 0
9455 6 12 1 0 0 0 0
9456 9 13 1 0 0 0 0
9457 9 14 2 0 0 0 0
9458 11 15 1 0 0 0 0
9459 12 16 1 0 0 0 0
9460 15 17 1 0 0 0 0
9461 15 18 1 0 0 0 0
9462 15 19 1 1 0 0 0
9463 17 20 1 0 0 0 0
9464 18 21 1 0 0 0 0
9465 20 22 2 0 0 0 0
9466 22 23 1 0 0 0 0
9467 23 24 1 0 0 0 0
9468 24 25 1 0 0 0 0
9469 24 26 1 0 0 0 0
9470 25 27 1 0 0 0 0
9471 26 28 1 0 0 0 0
9472 7 8 1 0 0 0 0
9473 10 11 1 0 0 0 0
9474 16 17 2 0 0 0 0
9475 21 22 1 0 0 0 0
9476 27 28 1 0 0 0 0
9477 6 29 1 1 0 0 0
9478 11 30 1 6 0 0 0
9479 2 31 1 6 0 0 0
9480 M END
9481 > <Name>
9482 Quingestrone
9483
9484 > <MolecularFormula>
9485 C26H38O2
9486
9487 > <MolecularWeight>
9488 382.58
9489
9490 > <ExactMass>
9491 382.2872
9492
9493 > <HeavyAtoms>
9494 28
9495
9496 > <Rings>
9497 5
9498
9499 > <AromaticRings>
9500 0
9501
9502 > <MolecularVolume>
9503 406.22
9504
9505 > <RotatableBonds>
9506 3
9507
9508 > <HydrogenBondDonors>
9509 0
9510
9511 > <HydrogenBondAcceptors>
9512 2
9513
9514 > <SLogP>
9515 6.89
9516
9517 > <SMR>
9518 113.19
9519
9520 > <TPSA>
9521 26.30
9522
9523 > <Fsp3Carbons>
9524 0.81
9525
9526 > <Sp3Carbons>
9527 21
9528
9529 > <MolecularComplexity>
9530 36
9531
9532 $$$$
9533 Clocortolone acetate
9534 NPC 12051113412D
9535
9536 33 36 0 0 0 0 999 V2000
9537 0.4918 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9538 0.4918 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9539 1.2063 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9540 1.2063 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9541 1.9207 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9542 2.6353 -3.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9543 3.3497 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9544 3.3497 -1.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9545 4.0642 -1.3851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9546 4.8488 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9547 5.3337 -0.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9548 4.8488 -0.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9549 5.1037 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9550 4.5204 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9551 4.0642 -0.5601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9552 4.0642 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9553 3.3497 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9554 2.6353 -0.5601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9555 2.6353 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9556 1.9207 -1.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9557 1.9207 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9558 -0.2227 -3.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9559 5.9006 0.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9560 6.1588 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9561 1.9207 -0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9562 2.6353 -3.8602 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9563 2.6353 -2.2102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9564 4.7339 1.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9565 5.5308 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9566 5.7443 2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9567 6.1141 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9568 3.3497 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9569 4.0642 -2.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9570 1 2 1 0 0 0 0
9571 2 3 2 0 0 0 0
9572 1 4 1 0 0 0 0
9573 4 5 2 0 0 0 0
9574 5 6 1 0 0 0 0
9575 6 7 1 0 0 0 0
9576 7 8 1 0 0 0 0
9577 8 9 1 0 0 0 0
9578 9 10 1 0 0 0 0
9579 10 11 1 0 0 0 0
9580 11 12 1 0 0 0 0
9581 12 13 1 1 0 0 0
9582 13 14 1 0 0 0 0
9583 12 15 1 0 0 0 0
9584 9 15 1 0 0 0 0
9585 15 16 1 1 0 0 0
9586 15 17 1 0 0 0 0
9587 17 18 1 0 0 0 0
9588 18 19 1 0 0 0 0
9589 8 19 1 0 0 0 0
9590 19 20 1 0 0 0 0
9591 3 20 1 0 0 0 0
9592 5 20 1 0 0 0 0
9593 20 21 1 1 0 0 0
9594 1 22 2 0 0 0 0
9595 13 23 2 0 0 0 0
9596 11 24 1 6 0 0 0
9597 18 25 1 1 0 0 0
9598 6 26 1 6 0 0 0
9599 19 27 1 0 0 0 0
9600 29 30 2 0 0 0 0
9601 29 31 1 0 0 0 0
9602 28 29 1 0 0 0 0
9603 14 28 1 0 0 0 0
9604 8 32 1 1 0 0 0
9605 9 33 1 6 0 0 0
9606 M END
9607 > <Name>
9608 Clocortolone acetate
9609
9610 > <MolecularFormula>
9611 C24H30ClFO5
9612
9613 > <MolecularWeight>
9614 452.94
9615
9616 > <ExactMass>
9617 452.1766
9618
9619 > <HeavyAtoms>
9620 31
9621
9622 > <Rings>
9623 4
9624
9625 > <AromaticRings>
9626 0
9627
9628 > <MolecularVolume>
9629 426.35
9630
9631 > <RotatableBonds>
9632 4
9633
9634 > <HydrogenBondDonors>
9635 1
9636
9637 > <HydrogenBondAcceptors>
9638 5
9639
9640 > <SLogP>
9641 4.71
9642
9643 > <SMR>
9644 115.08
9645
9646 > <TPSA>
9647 80.67
9648
9649 > <Fsp3Carbons>
9650 0.71
9651
9652 > <Sp3Carbons>
9653 17
9654
9655 > <MolecularComplexity>
9656 48
9657
9658 $$$$
9659 Zorubicin
9660 NPC 12051113412D
9661
9662 48 53 0 0 0 0 999 V2000
9663 0.2375 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9664 0.2375 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9665 0.9520 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9666 -0.4769 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9667 -0.4769 -0.5728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9668 0.9520 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9669 1.6665 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9670 0.9520 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9671 -1.1914 0.6647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9672 -1.1914 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9673 -0.4769 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9674 1.6665 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9675 0.9520 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9676 2.3810 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9677 -1.9959 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9678 -1.7521 1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9679 -0.0644 -2.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9680 2.3810 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9681 3.0954 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9682 2.3810 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9683 -2.2397 1.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9684 -2.5565 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9685 0.7606 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9686 -0.4769 -2.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9687 3.0954 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9688 2.3810 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9689 3.8099 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9690 -3.0441 1.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9691 1.1731 -2.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9692 -0.0644 -3.5412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9693 3.8099 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9694 4.5244 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9695 -3.2879 2.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9696 0.7606 -3.5412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9697 1.9981 -2.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9698 -0.4769 -4.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9699 4.5244 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9700 3.8099 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9701 -4.0924 2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9702 -2.7273 3.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9703 1.1731 -4.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9704 3.0954 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9705 -4.3362 3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9706 -4.6530 2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9707 -5.1407 3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9708 -5.4575 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9709 -5.7013 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9710 -0.8894 -2.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9711 1 2 1 0 0 0 0
9712 1 3 2 0 0 0 0
9713 1 4 1 0 0 0 0
9714 2 5 1 0 0 0 0
9715 2 6 2 0 0 0 0
9716 3 7 1 0 0 0 0
9717 3 8 1 0 0 0 0
9718 4 9 1 0 0 0 0
9719 5 10 1 0 0 0 0
9720 5 11 1 1 0 0 0
9721 6 12 1 0 0 0 0
9722 6 13 1 0 0 0 0
9723 7 14 1 0 0 0 0
9724 9 15 1 6 0 0 0
9725 9 16 1 1 0 0 0
9726 11 17 1 0 0 0 0
9727 12 18 1 0 0 0 0
9728 14 19 1 0 0 0 0
9729 14 20 2 0 0 0 0
9730 15 21 2 0 0 0 0
9731 15 22 1 0 0 0 0
9732 17 23 1 0 0 0 0
9733 17 24 1 0 0 0 0
9734 18 25 1 0 0 0 0
9735 18 26 2 0 0 0 0
9736 19 27 1 0 0 0 0
9737 21 28 1 0 0 0 0
9738 23 29 1 0 0 0 0
9739 24 30 1 0 0 0 0
9740 25 31 1 0 0 0 0
9741 27 32 2 0 0 0 0
9742 28 33 1 0 0 0 0
9743 29 34 1 0 0 0 0
9744 29 35 1 1 0 0 0
9745 30 36 1 1 0 0 0
9746 31 37 2 0 0 0 0
9747 31 38 1 0 0 0 0
9748 33 39 1 0 0 0 0
9749 33 40 2 0 0 0 0
9750 34 41 1 1 0 0 0
9751 38 42 1 0 0 0 0
9752 39 43 2 0 0 0 0
9753 39 44 1 0 0 0 0
9754 43 45 1 0 0 0 0
9755 44 46 2 0 0 0 0
9756 45 47 2 0 0 0 0
9757 7 12 2 0 0 0 0
9758 9 10 1 0 0 0 0
9759 19 25 2 0 0 0 0
9760 30 34 1 0 0 0 0
9761 32 37 1 0 0 0 0
9762 46 47 1 0 0 0 0
9763 17 48 1 1 0 0 0
9764 M END
9765 > <Name>
9766 Zorubicin
9767
9768 > <MolecularFormula>
9769 C34H35N3O10
9770
9771 > <MolecularWeight>
9772 645.66
9773
9774 > <ExactMass>
9775 645.2322
9776
9777 > <HeavyAtoms>
9778 47
9779
9780 > <Rings>
9781 6
9782
9783 > <AromaticRings>
9784 3
9785
9786 > <MolecularVolume>
9787 576.48
9788
9789 > <RotatableBonds>
9790 6
9791
9792 > <HydrogenBondDonors>
9793 6
9794
9795 > <HydrogenBondAcceptors>
9796 13
9797
9798 > <SLogP>
9799 3.68
9800
9801 > <SMR>
9802 169.24
9803
9804 > <TPSA>
9805 212.30
9806
9807 > <Fsp3Carbons>
9808 0.35
9809
9810 > <Sp3Carbons>
9811 12
9812
9813 > <MolecularComplexity>
9814 74
9815
9816 $$$$
9817 Novobiocin
9818 NPC 12051113412D
9819
9820 44 47 0 0 1 0 999 V2000
9821 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9822 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9823 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9824 -2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9825 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9826 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9827 -4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9828 -3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9829 -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9830 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9831 -2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9832 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9833 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9834 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9835 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9836 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9837 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9838 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9839 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9840 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9841 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9842 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9843 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9844 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9845 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9846 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9847 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9848 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9849 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9850 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9851 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9852 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9853 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9854 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9855 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9856 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9857 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9858 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9859 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9860 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9861 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9862 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9863 -4.0095 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9864 -4.3969 -1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9865 1 2 1 0 0 0 0
9866 3 2 1 6 0 0 0
9867 3 4 1 0 0 0 0
9868 4 5 1 1 0 0 0
9869 5 6 1 0 0 0 0
9870 6 7 1 0 0 0 0
9871 6 8 2 0 0 0 0
9872 4 9 1 0 0 0 0
9873 9 10 1 1 0 0 0
9874 9 11 1 0 0 0 0
9875 11 12 1 6 0 0 0
9876 12 13 1 0 0 0 0
9877 13 14 2 0 0 0 0
9878 14 15 1 0 0 0 0
9879 14 16 1 0 0 0 0
9880 16 17 2 0 0 0 0
9881 17 18 1 0 0 0 0
9882 18 19 2 0 0 0 0
9883 13 19 1 0 0 0 0
9884 17 20 1 0 0 0 0
9885 20 21 2 0 0 0 0
9886 20 22 1 0 0 0 0
9887 22 23 1 0 0 0 0
9888 23 24 1 0 0 0 0
9889 24 25 2 0 0 0 0
9890 24 26 1 0 0 0 0
9891 26 27 2 0 0 0 0
9892 27 28 1 0 0 0 0
9893 28 29 2 0 0 0 0
9894 29 30 1 0 0 0 0
9895 29 31 1 0 0 0 0
9896 31 32 1 0 0 0 0
9897 32 33 1 0 0 0 0
9898 33 34 2 0 0 0 0
9899 34 35 1 0 0 0 0
9900 34 36 1 0 0 0 0
9901 31 37 2 0 0 0 0
9902 26 37 1 0 0 0 0
9903 22 38 2 0 0 0 0
9904 38 39 1 0 0 0 0
9905 38 40 1 0 0 0 0
9906 16 40 1 0 0 0 0
9907 11 41 1 0 0 0 0
9908 41 42 1 0 0 0 0
9909 3 42 1 0 0 0 0
9910 42 43 1 0 0 0 0
9911 42 44 1 0 0 0 0
9912 M END
9913 > <Name>
9914 Novobiocin
9915
9916 > <MolecularFormula>
9917 C31H36N2O11
9918
9919 > <MolecularWeight>
9920 612.62
9921
9922 > <ExactMass>
9923 612.2319
9924
9925 > <HeavyAtoms>
9926 44
9927
9928 > <Rings>
9929 4
9930
9931 > <AromaticRings>
9932 3
9933
9934 > <MolecularVolume>
9935 552.37
9936
9937 > <RotatableBonds>
9938 9
9939
9940 > <HydrogenBondDonors>
9941 5
9942
9943 > <HydrogenBondAcceptors>
9944 13
9945
9946 > <SLogP>
9947 5.96
9948
9949 > <SMR>
9950 161.59
9951
9952 > <TPSA>
9953 202.08
9954
9955 > <Fsp3Carbons>
9956 0.39
9957
9958 > <Sp3Carbons>
9959 12
9960
9961 > <MolecularComplexity>
9962 69
9963
9964 $$$$
9965 Mexrenoate
9966 NPC 12051113412D
9967
9968 33 36 0 0 0 0 999 V2000
9969 -0.7333 -4.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9970 -0.7333 -5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9971 -0.0213 -6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9972 -0.0213 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9973 0.6911 -4.8181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9974 0.6876 -5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9975 1.3963 -6.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9976 2.1135 -5.6491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9977 1.4033 -4.4060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9978 2.1131 -4.8266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9979 2.1300 -3.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9980 1.4087 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9981 2.8394 -3.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9982 2.8256 -4.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9983 3.6282 -3.3552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9984 -1.4476 -6.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9985 0.6837 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9986 1.3961 -5.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9987 2.1049 -4.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9988 2.8174 -5.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9989 2.8266 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990 2.8239 -6.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9991 3.5428 -5.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9992 3.5374 -7.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993 2.8340 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994 3.7566 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995 4.5264 -2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996 4.6550 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997 4.0133 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998 5.4252 -1.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999 4.3969 -3.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000 3.6058 -4.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001 4.1019 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002 5 9 1 0 0 0 0
10003 6 7 1 0 0 0 0
10004 2 16 2 0 0 0 0
10005 7 8 1 0 0 0 0
10006 5 17 1 1 0 0 0
10007 8 10 1 0 0 0 0
10008 9 18 1 6 0 0 0
10009 9 10 1 0 0 0 0
10010 10 19 1 1 0 0 0
10011 2 3 1 0 0 0 0
10012 14 20 1 6 0 0 0
10013 3 6 2 0 0 0 0
10014 8 21 1 6 0 0 0
10015 5 4 1 0 0 0 0
10016 21 22 1 0 0 0 0
10017 5 6 1 0 0 0 0
10018 21 23 2 0 0 0 0
10019 9 12 1 0 0 0 0
10020 22 24 1 0 0 0 0
10021 10 14 1 0 0 0 0
10022 13 25 1 1 0 0 0
10023 13 11 1 0 0 0 0
10024 15 26 1 0 0 0 0
10025 11 12 1 0 0 0 0
10026 26 27 1 0 0 0 0
10027 27 28 1 0 0 0 0
10028 28 29 2 0 0 0 0
10029 1 2 1 0 0 0 0
10030 28 30 1 0 0 0 0
10031 15 31 1 1 0 0 0
10032 1 4 1 0 0 0 0
10033 14 32 1 0 0 0 0
10034 13 14 1 0 0 0 0
10035 15 13 1 0 0 0 0
10036 32 33 1 0 0 0 0
10037 15 33 1 0 0 0 0
10038 M END
10039 > <Name>
10040 Mexrenoate
10041
10042 > <MolecularFormula>
10043 C24H34O6
10044
10045 > <MolecularWeight>
10046 418.52
10047
10048 > <ExactMass>
10049 418.2355
10050
10051 > <HeavyAtoms>
10052 30
10053
10054 > <Rings>
10055 4
10056
10057 > <AromaticRings>
10058 0
10059
10060 > <MolecularVolume>
10061 416.50
10062
10063 > <RotatableBonds>
10064 5
10065
10066 > <HydrogenBondDonors>
10067 2
10068
10069 > <HydrogenBondAcceptors>
10070 6
10071
10072 > <SLogP>
10073 3.80
10074
10075 > <SMR>
10076 109.93
10077
10078 > <TPSA>
10079 100.90
10080
10081 > <Fsp3Carbons>
10082 0.79
10083
10084 > <Sp3Carbons>
10085 19
10086
10087 > <MolecularComplexity>
10088 45
10089
10090 $$$$
10091 Trospium
10092 NPC 12051113412D
10093
10094 29 33 0 0 1 0 999 V2000
10095 4.4910 -2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10096 3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10097 3.3643 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10098 3.7775 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10099 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10100 2.1275 -1.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10101 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10102 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10103 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10104 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10105 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10106 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10107 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10108 -0.3193 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10109 -0.4796 0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10110 0.2406 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10111 0.8459 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10112 4.1879 -3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10113 5.0129 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10114 5.4247 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10115 5.0115 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10116 4.1865 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10117 3.7747 -4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10118 3.0612 -3.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10119 3.0604 -4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10120 2.3455 -4.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10121 1.6315 -4.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10122 1.6323 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10123 2.3471 -2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10124 1 2 1 0 0 0 0
10125 2 3 1 0 0 0 0
10126 3 4 2 0 0 0 0
10127 3 5 1 0 0 0 0
10128 6 5 1 6 0 0 0
10129 6 7 1 0 0 0 0
10130 8 7 1 6 0 0 0
10131 8 9 1 0 0 0 0
10132 9 10 1 0 0 0 0
10133 10 11 1 0 0 0 0
10134 11 12 1 1 0 0 0
10135 6 12 1 0 0 0 0
10136 11 13 1 0 0 0 0
10137 8 13 1 0 0 0 0
10138 13 14 1 0 0 0 0
10139 14 15 1 0 0 0 0
10140 15 16 1 0 0 0 0
10141 16 17 1 0 0 0 0
10142 13 17 1 0 0 0 0
10143 2 18 1 0 0 0 0
10144 18 19 2 0 0 0 0
10145 19 20 1 0 0 0 0
10146 20 21 2 0 0 0 0
10147 21 22 1 0 0 0 0
10148 22 23 2 0 0 0 0
10149 18 23 1 0 0 0 0
10150 2 24 1 0 0 0 0
10151 24 25 2 0 0 0 0
10152 25 26 1 0 0 0 0
10153 26 27 2 0 0 0 0
10154 27 28 1 0 0 0 0
10155 28 29 2 0 0 0 0
10156 24 29 1 0 0 0 0
10157 M CHG 1 13 1
10158 M END
10159 > <Name>
10160 Trospium
10161
10162 > <MolecularFormula>
10163 C25H30NO3+
10164
10165 > <MolecularWeight>
10166 392.51
10167
10168 > <ExactMass>
10169 392.2226
10170
10171 > <HeavyAtoms>
10172 29
10173
10174 > <Rings>
10175 5
10176
10177 > <AromaticRings>
10178 2
10179
10180 > <MolecularVolume>
10181 377.67
10182
10183 > <RotatableBonds>
10184 5
10185
10186 > <HydrogenBondDonors>
10187 1
10188
10189 > <HydrogenBondAcceptors>
10190 4
10191
10192 > <SLogP>
10193 5.20
10194
10195 > <SMR>
10196 113.55
10197
10198 > <TPSA>
10199 46.53
10200
10201 > <Fsp3Carbons>
10202 0.48
10203
10204 > <Sp3Carbons>
10205 12
10206
10207 > <MolecularComplexity>
10208 54
10209
10210 $$$$
10211 Calcipotriol
10212 NPC 12051113412D
10213
10214 30 33 0 0 1 0 999 V2000
10215 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10216 -0.3984 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10217 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10218 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10219 -2.2673 1.8818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10220 -2.8194 1.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10221 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10222 -3.1354 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10223 -2.3507 3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10224 -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10225 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10226 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10227 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10228 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10229 0.5549 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10230 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10231 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10232 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10233 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10234 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10235 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10236 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10237 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10238 2.7845 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10239 3.4990 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10240 2.0701 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10241 1.3556 -4.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10242 0.6411 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10243 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10244 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10245 2 1 1 1 0 0 0
10246 2 3 1 0 0 0 0
10247 3 4 2 0 0 0 0
10248 4 5 1 0 0 0 0
10249 5 6 1 1 0 0 0
10250 5 7 1 0 0 0 0
10251 7 8 1 0 0 0 0
10252 8 9 1 0 0 0 0
10253 7 9 1 0 0 0 0
10254 10 2 1 6 0 0 0
10255 10 11 1 0 0 0 0
10256 11 12 1 0 0 0 0
10257 13 12 1 6 0 0 0
10258 13 14 1 0 0 0 0
10259 10 14 1 0 0 0 0
10260 14 15 1 6 0 0 0
10261 14 16 1 0 0 0 0
10262 16 17 1 0 0 0 0
10263 17 18 1 0 0 0 0
10264 18 19 1 0 0 0 0
10265 13 19 1 0 0 0 0
10266 19 20 2 0 0 0 0
10267 20 21 1 0 0 0 0
10268 21 22 2 0 0 0 0
10269 22 23 1 0 0 0 0
10270 23 24 1 0 0 0 0
10271 24 25 1 1 0 0 0
10272 24 26 1 0 0 0 0
10273 26 27 1 0 0 0 0
10274 27 28 1 6 0 0 0
10275 27 29 1 0 0 0 0
10276 22 29 1 0 0 0 0
10277 29 30 2 0 0 0 0
10278 M END
10279 > <Name>
10280 Calcipotriol
10281
10282 > <MolecularFormula>
10283 C27H40O3
10284
10285 > <MolecularWeight>
10286 412.60
10287
10288 > <ExactMass>
10289 412.2977
10290
10291 > <HeavyAtoms>
10292 30
10293
10294 > <Rings>
10295 4
10296
10297 > <AromaticRings>
10298 0
10299
10300 > <MolecularVolume>
10301 442.03
10302
10303 > <RotatableBonds>
10304 5
10305
10306 > <HydrogenBondDonors>
10307 3
10308
10309 > <HydrogenBondAcceptors>
10310 3
10311
10312 > <SLogP>
10313 5.95
10314
10315 > <SMR>
10316 123.30
10317
10318 > <TPSA>
10319 60.69
10320
10321 > <Fsp3Carbons>
10322 0.70
10323
10324 > <Sp3Carbons>
10325 19
10326
10327 > <MolecularComplexity>
10328 42
10329
10330 $$$$
10331 Nandrolone decanoate
10332 NPC 12051113412D
10333
10334 35 38 0 0 0 0 999 V2000
10335 3.5053 -0.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10336 2.8817 -1.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10337 3.5417 0.1431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10338 4.3914 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10339 2.1853 -0.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10340 2.8817 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10341 2.8598 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10342 4.3622 0.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10343 3.3301 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10344 4.8690 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10345 1.4705 -1.0638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10346 2.1853 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10347 2.2071 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10348 4.3248 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10349 1.4851 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10350 0.7705 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10351 0.7960 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10352 0.0776 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10353 0.0776 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10354 -0.6225 -2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10355 4.0230 -1.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10356 2.8817 -0.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10357 2.1853 -1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10358 1.4705 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10359 5.1156 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10360 5.9086 1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10361 6.7017 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10362 7.4948 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10363 8.2879 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10364 9.0810 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10365 9.8741 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10366 10.6672 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10367 11.4603 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10368 12.2534 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10369 5.1122 2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10370 5 12 1 0 0 0 0
10371 6 13 1 0 0 0 0
10372 8 14 1 1 0 0 0
10373 11 15 1 0 0 0 0
10374 11 16 1 0 0 0 0
10375 15 17 2 0 0 0 0
10376 16 18 1 0 0 0 0
10377 17 19 1 0 0 0 0
10378 19 20 2 0 0 0 0
10379 7 12 1 0 0 0 0
10380 8 10 1 0 0 0 0
10381 13 15 1 0 0 0 0
10382 18 19 1 0 0 0 0
10383 1 21 1 6 0 0 0
10384 2 22 1 1 0 0 0
10385 5 23 1 6 0 0 0
10386 11 24 1 1 0 0 0
10387 14 25 1 0 0 0 0
10388 1 2 1 0 0 0 0
10389 25 26 1 0 0 0 0
10390 1 3 1 0 0 0 0
10391 26 27 1 0 0 0 0
10392 1 4 1 0 0 0 0
10393 27 28 1 0 0 0 0
10394 2 5 1 0 0 0 0
10395 28 29 1 0 0 0 0
10396 2 6 1 0 0 0 0
10397 29 30 1 0 0 0 0
10398 3 7 1 0 0 0 0
10399 30 31 1 0 0 0 0
10400 3 8 1 0 0 0 0
10401 31 32 1 0 0 0 0
10402 3 9 1 1 0 0 0
10403 32 33 1 0 0 0 0
10404 4 10 1 0 0 0 0
10405 33 34 1 0 0 0 0
10406 5 11 1 0 0 0 0
10407 25 35 2 0 0 0 0
10408 M END
10409 > <Name>
10410 Nandrolone decanoate
10411
10412 > <MolecularFormula>
10413 C28H44O3
10414
10415 > <MolecularWeight>
10416 428.65
10417
10418 > <ExactMass>
10419 428.3290
10420
10421 > <HeavyAtoms>
10422 31
10423
10424 > <Rings>
10425 4
10426
10427 > <AromaticRings>
10428 0
10429
10430 > <MolecularVolume>
10431 461.97
10432
10433 > <RotatableBonds>
10434 10
10435
10436 > <HydrogenBondDonors>
10437 0
10438
10439 > <HydrogenBondAcceptors>
10440 3
10441
10442 > <SLogP>
10443 7.47
10444
10445 > <SMR>
10446 125.10
10447
10448 > <TPSA>
10449 43.37
10450
10451 > <Fsp3Carbons>
10452 0.86
10453
10454 > <Sp3Carbons>
10455 24
10456
10457 > <MolecularComplexity>
10458 38
10459
10460 $$$$
10461 Estradiol valerate
10462 NPC 12051113412D
10463
10464 29 32 0 0 0 0 999 V2000
10465 0.2882 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10466 -0.4151 -0.9743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10467 0.2882 0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10468 1.0704 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10469 -1.1390 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10470 -0.4151 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10471 1.0704 0.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10472 -0.4151 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10473 0.3053 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10474 1.5611 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10475 -1.8424 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10476 -1.1390 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10477 -1.1390 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10478 1.3277 1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10479 -1.8424 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10480 -2.5594 -0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10481 2.1374 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10482 -2.5594 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10483 -3.2730 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10484 2.3844 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10485 2.6795 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10486 -3.2730 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10487 3.1872 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10488 -3.9832 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10489 3.4446 3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10490 4.2577 3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10491 0.2813 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10492 -0.4219 -0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10493 -1.1459 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10494 1 2 1 0 0 0 0
10495 1 3 1 0 0 0 0
10496 1 4 1 0 0 0 0
10497 2 5 1 0 0 0 0
10498 2 6 1 0 0 0 0
10499 3 7 1 0 0 0 0
10500 3 8 1 0 0 0 0
10501 3 9 1 1 0 0 0
10502 4 10 1 0 0 0 0
10503 5 11 1 0 0 0 0
10504 5 12 1 0 0 0 0
10505 6 13 1 0 0 0 0
10506 7 14 1 1 0 0 0
10507 11 15 2 0 0 0 0
10508 11 16 1 0 0 0 0
10509 14 17 1 0 0 0 0
10510 15 18 1 0 0 0 0
10511 16 19 2 0 0 0 0
10512 17 20 1 0 0 0 0
10513 17 21 2 0 0 0 0
10514 18 22 2 0 0 0 0
10515 20 23 1 0 0 0 0
10516 22 24 1 0 0 0 0
10517 23 25 1 0 0 0 0
10518 25 26 1 0 0 0 0
10519 7 10 1 0 0 0 0
10520 8 12 1 0 0 0 0
10521 13 15 1 0 0 0 0
10522 19 22 1 0 0 0 0
10523 1 27 1 6 0 0 0
10524 2 28 1 1 0 0 0
10525 5 29 1 6 0 0 0
10526 M END
10527 > <Name>
10528 Estradiol valerate
10529
10530 > <MolecularFormula>
10531 C23H32O3
10532
10533 > <MolecularWeight>
10534 356.50
10535
10536 > <ExactMass>
10537 356.2351
10538
10539 > <HeavyAtoms>
10540 26
10541
10542 > <Rings>
10543 4
10544
10545 > <AromaticRings>
10546 1
10547
10548 > <MolecularVolume>
10549 361.93
10550
10551 > <RotatableBonds>
10552 5
10553
10554 > <HydrogenBondDonors>
10555 1
10556
10557 > <HydrogenBondAcceptors>
10558 3
10559
10560 > <SLogP>
10561 5.64
10562
10563 > <SMR>
10564 102.64
10565
10566 > <TPSA>
10567 46.53
10568
10569 > <Fsp3Carbons>
10570 0.70
10571
10572 > <Sp3Carbons>
10573 16
10574
10575 > <MolecularComplexity>
10576 43
10577
10578 $$$$
10579 Cinmetacin
10580 NPC 12051113412D
10581
10582 26 28 0 0 0 0 999 V2000
10583 -1.2447 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10584 -1.2447 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10585 -0.4601 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10586 -1.9274 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10587 -0.4601 -0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10588 -1.9274 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10589 0.0248 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10590 -0.2174 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10591 -2.6270 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10592 -0.2357 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10593 -2.6270 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10594 0.8602 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10595 0.6219 -2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10596 -3.3603 -1.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10597 0.5234 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10598 -0.8007 1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10599 0.8765 -3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10600 1.1588 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10601 -4.1081 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10602 1.0723 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10603 1.8682 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10604 2.1207 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10605 2.4360 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10606 2.9630 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10607 3.2966 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10608 3.5393 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10609 1 4 1 0 0 0 0
10610 2 6 1 0 0 0 0
10611 3 8 1 0 0 0 0
10612 4 9 2 0 0 0 0
10613 5 10 1 0 0 0 0
10614 6 11 2 0 0 0 0
10615 7 12 1 0 0 0 0
10616 8 13 1 0 0 0 0
10617 9 14 1 0 0 0 0
10618 10 15 1 0 0 0 0
10619 10 16 2 0 0 0 0
10620 13 17 1 0 0 0 0
10621 13 18 2 0 0 0 0
10622 14 19 1 0 0 0 0
10623 15 20 2 0 0 0 0
10624 20 21 1 0 0 0 0
10625 21 22 1 0 0 0 0
10626 21 23 2 0 0 0 0
10627 22 24 2 0 0 0 0
10628 23 25 1 0 0 0 0
10629 24 26 1 0 0 0 0
10630 9 11 1 0 0 0 0
10631 25 26 2 0 0 0 0
10632 1 3 1 0 0 0 0
10633 1 2 2 0 0 0 0
10634 5 2 1 0 0 0 0
10635 3 7 2 0 0 0 0
10636 5 7 1 0 0 0 0
10637 M END
10638 > <Name>
10639 Cinmetacin
10640
10641 > <MolecularFormula>
10642 C21H19NO4
10643
10644 > <MolecularWeight>
10645 349.38
10646
10647 > <ExactMass>
10648 349.1314
10649
10650 > <HeavyAtoms>
10651 26
10652
10653 > <Rings>
10654 3
10655
10656 > <AromaticRings>
10657 3
10658
10659 > <MolecularVolume>
10660 321.84
10661
10662 > <RotatableBonds>
10663 5
10664
10665 > <HydrogenBondDonors>
10666 1
10667
10668 > <HydrogenBondAcceptors>
10669 5
10670
10671 > <SLogP>
10672 3.94
10673
10674 > <SMR>
10675 100.67
10676
10677 > <TPSA>
10678 68.53
10679
10680 > <Fsp3Carbons>
10681 0.14
10682
10683 > <Sp3Carbons>
10684 3
10685
10686 > <MolecularComplexity>
10687 59
10688
10689 $$$$
10690 Dimoxaprost
10691 NPC 12051113412D
10692
10693 27 27 0 0 0 0 999 V2000
10694 0.3875 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10695 1.2125 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10696 1.4693 -2.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10697 0.8000 -2.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10698 0.1349 -2.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10699 1.6167 -4.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10700 -0.5833 -2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10701 2.1792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10702 0.7917 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10703 0.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10704 0.0708 -0.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10705 -0.6458 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10706 -1.3625 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10707 -2.0792 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10708 -2.7958 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10709 -3.5125 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10710 -1.0625 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10711 -0.2375 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10712 0.7833 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10713 2.8917 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10714 3.7167 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10715 4.4292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10716 5.1417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10717 5.8542 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10718 6.5667 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10719 6.5625 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10720 7.2792 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10721 13 14 1 0 0 0 0
10722 5 7 1 6 0 0 0
10723 14 15 1 0 0 0 0
10724 2 3 1 0 0 0 0
10725 15 16 1 0 0 0 0
10726 3 8 1 6 0 0 0
10727 12 17 1 0 0 0 0
10728 3 4 1 0 0 0 0
10729 12 18 1 0 0 0 0
10730 4 9 1 1 0 0 0
10731 11 19 1 1 0 0 0
10732 4 5 1 0 0 0 0
10733 8 20 1 0 0 0 0
10734 9 10 2 0 0 0 0
10735 20 21 2 0 0 0 0
10736 5 1 1 0 0 0 0
10737 21 22 1 0 0 0 0
10738 10 11 1 0 0 0 0
10739 22 23 1 0 0 0 0
10740 1 2 1 0 0 0 0
10741 23 24 1 0 0 0 0
10742 11 12 1 0 0 0 0
10743 24 25 1 0 0 0 0
10744 2 6 2 0 0 0 0
10745 25 26 2 0 0 0 0
10746 12 13 1 0 0 0 0
10747 25 27 1 0 0 0 0
10748 M END
10749 > <Name>
10750 Dimoxaprost
10751
10752 > <MolecularFormula>
10753 C21H34O6
10754
10755 > <MolecularWeight>
10756 382.49
10757
10758 > <ExactMass>
10759 382.2355
10760
10761 > <HeavyAtoms>
10762 27
10763
10764 > <Rings>
10765 1
10766
10767 > <AromaticRings>
10768 0
10769
10770 > <MolecularVolume>
10771 401.68
10772
10773 > <RotatableBonds>
10774 12
10775
10776 > <HydrogenBondDonors>
10777 3
10778
10779 > <HydrogenBondAcceptors>
10780 6
10781
10782 > <SLogP>
10783 3.88
10784
10785 > <SMR>
10786 105.28
10787
10788 > <TPSA>
10789 104.06
10790
10791 > <Fsp3Carbons>
10792 0.71
10793
10794 > <Sp3Carbons>
10795 15
10796
10797 > <MolecularComplexity>
10798 44
10799
10800 $$$$
10801 Moxestrol
10802 NPC 12051113412D
10803
10804 27 30 0 0 0 0 999 V2000
10805 4.0168 -4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10806 4.0156 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10807 4.7291 -6.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10808 4.7272 -4.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10809 5.4414 -4.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10810 5.4402 -5.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10811 6.1517 -6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10812 6.8693 -5.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10813 6.1542 -4.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10814 6.8661 -4.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10815 6.8776 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10816 6.1566 -3.5444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10817 7.5895 -3.5564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10818 7.5779 -4.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10819 8.3779 -3.3134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10820 3.3022 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10821 5.4462 -3.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10822 7.5824 -2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10823 8.3882 -2.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10824 9.1956 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10825 10.0310 -2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10826 5.4516 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10827 6.8661 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10828 7.5779 -5.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10829 6.1542 -5.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10830 8.3592 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10831 8.8536 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10832 9 12 1 0 0 0 0
10833 10 14 1 0 0 0 0
10834 13 11 1 0 0 0 0
10835 11 12 1 0 0 0 0
10836 2 3 1 0 0 0 0
10837 3 6 2 0 0 0 0
10838 1 2 2 0 0 0 0
10839 5 9 1 0 0 0 0
10840 6 7 1 0 0 0 0
10841 7 8 1 0 0 0 0
10842 2 16 1 0 0 0 0
10843 8 10 1 0 0 0 0
10844 12 17 1 1 0 0 0
10845 9 10 1 0 0 0 0
10846 13 18 1 1 0 0 0
10847 5 4 2 0 0 0 0
10848 15 19 1 1 0 0 0
10849 4 1 1 0 0 0 0
10850 15 20 1 6 0 0 0
10851 5 6 1 0 0 0 0
10852 20 21 3 0 0 0 0
10853 17 22 1 0 0 0 0
10854 10 23 1 1 0 0 0
10855 14 24 1 6 0 0 0
10856 9 25 1 6 0 0 0
10857 14 26 1 0 0 0 0
10858 13 14 1 0 0 0 0
10859 15 13 1 0 0 0 0
10860 26 27 1 0 0 0 0
10861 15 27 1 0 0 0 0
10862 M END
10863 > <Name>
10864 Moxestrol
10865
10866 > <MolecularFormula>
10867 C21H26O3
10868
10869 > <MolecularWeight>
10870 326.43
10871
10872 > <ExactMass>
10873 326.1882
10874
10875 > <HeavyAtoms>
10876 24
10877
10878 > <Rings>
10879 4
10880
10881 > <AromaticRings>
10882 1
10883
10884 > <MolecularVolume>
10885 324.69
10886
10887 > <RotatableBonds>
10888 1
10889
10890 > <HydrogenBondDonors>
10891 2
10892
10893 > <HydrogenBondAcceptors>
10894 3
10895
10896 > <SLogP>
10897 3.81
10898
10899 > <SMR>
10900 93.71
10901
10902 > <TPSA>
10903 49.69
10904
10905 > <Fsp3Carbons>
10906 0.62
10907
10908 > <Sp3Carbons>
10909 13
10910
10911 > <MolecularComplexity>
10912 45
10913
10914 $$$$
10915 Piriqualone
10916 NPC 12051113412D
10917
10918 26 29 0 0 0 0 999 V2000
10919 1.2229 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10920 0.5131 -1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10921 0.5171 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10922 1.2301 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10923 1.9330 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10924 1.9392 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10925 2.6495 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10926 3.3542 -1.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10927 3.3440 -1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10928 2.6332 -0.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10929 2.6558 -3.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10930 4.0745 -2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10931 4.0814 -3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10932 4.8009 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10933 5.5136 -3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10934 5.5022 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10935 4.7822 -1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10936 4.0548 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10937 4.7760 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10938 4.0444 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10939 4.7551 0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10940 5.4746 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10941 6.1849 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10942 6.1748 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10943 5.4486 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10944 4.7413 1.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10945 5 6 2 0 0 0 0
10946 12 13 2 0 0 0 0
10947 1 2 2 0 0 0 0
10948 13 14 1 0 0 0 0
10949 6 7 1 0 0 0 0
10950 14 15 2 0 0 0 0
10951 3 4 2 0 0 0 0
10952 15 16 1 0 0 0 0
10953 7 8 1 0 0 0 0
10954 16 17 2 0 0 0 0
10955 17 12 1 0 0 0 0
10956 17 19 1 0 0 0 0
10957 4 6 1 0 0 0 0
10958 9 18 1 0 0 0 0
10959 8 9 1 0 0 0 0
10960 5 1 1 0 0 0 0
10961 18 20 2 0 0 0 0
10962 9 10 2 0 0 0 0
10963 20 21 1 0 0 0 0
10964 10 5 1 0 0 0 0
10965 21 22 2 0 0 0 0
10966 22 23 1 0 0 0 0
10967 7 11 2 0 0 0 0
10968 23 24 2 0 0 0 0
10969 2 3 1 0 0 0 0
10970 24 25 1 0 0 0 0
10971 8 12 1 0 0 0 0
10972 25 26 2 0 0 0 0
10973 26 21 1 0 0 0 0
10974 M END
10975 > <Name>
10976 Piriqualone
10977
10978 > <MolecularFormula>
10979 C22H17N3O
10980
10981 > <MolecularWeight>
10982 339.39
10983
10984 > <ExactMass>
10985 339.1372
10986
10987 > <HeavyAtoms>
10988 26
10989
10990 > <Rings>
10991 4
10992
10993 > <AromaticRings>
10994 4
10995
10996 > <MolecularVolume>
10997 306.23
10998
10999 > <RotatableBonds>
11000 3
11001
11002 > <HydrogenBondDonors>
11003 0
11004
11005 > <HydrogenBondAcceptors>
11006 4
11007
11008 > <SLogP>
11009 5.16
11010
11011 > <SMR>
11012 105.35
11013
11014 > <TPSA>
11015 47.78
11016
11017 > <Fsp3Carbons>
11018 0.05
11019
11020 > <Sp3Carbons>
11021 1
11022
11023 > <MolecularComplexity>
11024 52
11025
11026 $$$$
11027 Phenazocine
11028 NPC 12051113412D
11029
11030 24 27 0 0 1 0 999 V2000
11031 2.1310 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11032 1.7132 -0.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11033 1.1634 -0.5574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11034 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11035 0.8127 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11036 0.5633 -2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11037 1.1196 -3.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11038 1.9253 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11039 2.4817 -3.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11040 2.1748 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11041 1.6184 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11042 1.5820 -0.9250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11043 2.1512 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11044 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11045 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11046 0.2444 -0.5581 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
11047 -0.2917 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11048 -1.1028 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11049 -1.6389 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11050 -2.4500 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11051 -2.9861 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11052 -2.7110 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11053 -1.8999 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11054 -1.3638 1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11055 2 1 1 6 0 0 0
11056 2 3 1 0 0 0 0
11057 3 4 1 0 0 0 0
11058 4 5 1 0 0 0 0
11059 5 6 2 0 0 0 0
11060 6 7 1 0 0 0 0
11061 7 8 2 0 0 0 0
11062 8 9 1 0 0 0 0
11063 8 10 1 0 0 0 0
11064 10 11 2 0 0 0 0
11065 5 11 1 0 0 0 0
11066 11 12 1 0 0 0 0
11067 2 12 1 0 0 0 0
11068 12 13 1 1 0 0 0
11069 12 14 1 0 0 0 0
11070 14 15 1 0 0 0 0
11071 15 16 1 0 0 0 0
11072 3 16 1 1 0 0 0
11073 16 17 1 0 0 0 0
11074 17 18 1 0 0 0 0
11075 18 19 1 0 0 0 0
11076 19 20 2 0 0 0 0
11077 20 21 1 0 0 0 0
11078 21 22 2 0 0 0 0
11079 22 23 1 0 0 0 0
11080 23 24 2 0 0 0 0
11081 19 24 1 0 0 0 0
11082 M END
11083 > <Name>
11084 Phenazocine
11085
11086 > <MolecularFormula>
11087 C22H27NO
11088
11089 > <MolecularWeight>
11090 321.46
11091
11092 > <ExactMass>
11093 321.2093
11094
11095 > <HeavyAtoms>
11096 24
11097
11098 > <Rings>
11099 4
11100
11101 > <AromaticRings>
11102 2
11103
11104 > <MolecularVolume>
11105 321.87
11106
11107 > <RotatableBonds>
11108 3
11109
11110 > <HydrogenBondDonors>
11111 1
11112
11113 > <HydrogenBondAcceptors>
11114 2
11115
11116 > <SLogP>
11117 5.02
11118
11119 > <SMR>
11120 99.94
11121
11122 > <TPSA>
11123 23.47
11124
11125 > <Fsp3Carbons>
11126 0.45
11127
11128 > <Sp3Carbons>
11129 10
11130
11131 > <MolecularComplexity>
11132 54
11133
11134 $$$$
11135 Carsatrin
11136 NPC 12051113412D
11137
11138 35 39 0 0 0 0 999 V2000
11139 -1.5111 -4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11140 -0.7967 -3.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11141 -0.7967 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11142 -0.0822 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11143 -0.0822 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11144 -1.5111 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11145 -2.2958 -5.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11146 -2.7807 -4.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11147 -2.2958 -3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11148 0.6323 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11149 0.6323 1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11150 1.3467 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11151 -0.0822 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11152 -0.0822 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11153 1.3467 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11154 2.0612 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11155 1.3467 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11156 -0.0822 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11157 -0.7967 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11158 -0.0822 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11159 1.3467 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11160 2.7757 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11161 2.0612 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11162 -0.7967 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11163 -1.5111 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11164 0.6323 -0.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11165 2.7757 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11166 -1.5111 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11167 0.6323 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11168 3.4902 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11169 -2.2256 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11170 -0.0822 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11171 -0.0822 -2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11172 -0.7967 -1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11173 -0.7967 -2.7814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11174 5 2 2 0 0 0 0
11175 3 4 2 0 0 0 0
11176 1 6 2 0 0 0 0
11177 6 7 1 0 0 0 0
11178 7 8 1 0 0 0 0
11179 8 9 2 0 0 0 0
11180 9 1 1 0 0 0 0
11181 2 1 1 0 0 0 0
11182 4 5 1 0 0 0 0
11183 6 3 1 0 0 0 0
11184 10 11 1 0 0 0 0
11185 10 12 1 0 0 0 0
11186 10 13 1 0 0 0 0
11187 11 14 1 0 0 0 0
11188 11 15 1 0 0 0 0
11189 12 16 1 0 0 0 0
11190 12 17 2 0 0 0 0
11191 13 18 2 0 0 0 0
11192 13 19 1 0 0 0 0
11193 14 20 1 0 0 0 0
11194 15 21 1 0 0 0 0
11195 16 22 2 0 0 0 0
11196 17 23 1 0 0 0 0
11197 18 24 1 0 0 0 0
11198 19 25 2 0 0 0 0
11199 20 26 1 0 0 0 0
11200 22 27 1 0 0 0 0
11201 24 28 2 0 0 0 0
11202 26 29 1 0 0 0 0
11203 27 30 1 0 0 0 0
11204 28 31 1 0 0 0 0
11205 29 32 1 0 0 0 0
11206 32 33 1 0 0 0 0
11207 32 34 1 1 0 0 0
11208 33 35 1 0 0 0 0
11209 21 26 1 0 0 0 0
11210 23 27 2 0 0 0 0
11211 25 28 1 0 0 0 0
11212 35 2 1 0 0 0 0
11213 M END
11214 > <Name>
11215 Carsatrin
11216
11217 > <MolecularFormula>
11218 C25H26F2N6OS
11219
11220 > <MolecularWeight>
11221 496.58
11222
11223 > <ExactMass>
11224 496.1857
11225
11226 > <HeavyAtoms>
11227 35
11228
11229 > <Rings>
11230 5
11231
11232 > <AromaticRings>
11233 4
11234
11235 > <MolecularVolume>
11236 414.70
11237
11238 > <RotatableBonds>
11239 8
11240
11241 > <HydrogenBondDonors>
11242 2
11243
11244 > <HydrogenBondAcceptors>
11245 7
11246
11247 > <SLogP>
11248 5.33
11249
11250 > <SMR>
11251 134.45
11252
11253 > <TPSA>
11254 81.17
11255
11256 > <Fsp3Carbons>
11257 0.32
11258
11259 > <Sp3Carbons>
11260 8
11261
11262 > <MolecularComplexity>
11263 69
11264
11265 $$$$
11266 Hydrocortisone cypionate
11267 NPC 12051113412D
11268
11269 35 39 0 0 1 0 999 V2000
11270 4.0984 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11271 3.5399 0.3219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11272 4.3218 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11273 4.4849 1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11274 5.2668 1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11275 3.8661 1.9394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11276 3.0842 1.6762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11277 2.4653 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11278 2.6284 3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11279 3.4103 3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11280 3.5734 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11281 4.3553 4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11282 4.5183 5.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11283 4.9741 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11284 4.8110 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11285 4.0291 2.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11286 4.6480 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11287 2.9211 0.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11288 2.2110 0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11289 2.3909 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11290 3.2123 -0.4352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11291 3.2296 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11292 3.9268 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11293 3.9268 -1.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11294 4.6412 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11295 5.3557 -0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11296 6.0702 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11297 6.0702 0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11298 6.7846 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11299 7.4991 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11300 8.2136 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11301 8.9673 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11302 9.5193 -1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11303 9.1068 -1.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11304 8.2998 -1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11305 2 1 1 1 0 0 0
11306 2 3 1 0 0 0 0
11307 3 4 1 0 0 0 0
11308 4 5 1 1 0 0 0
11309 4 6 1 0 0 0 0
11310 6 7 1 0 0 0 0
11311 7 8 1 6 0 0 0
11312 8 9 1 0 0 0 0
11313 9 10 1 0 0 0 0
11314 10 11 2 0 0 0 0
11315 11 12 1 0 0 0 0
11316 12 13 2 0 0 0 0
11317 12 14 1 0 0 0 0
11318 14 15 1 0 0 0 0
11319 15 16 1 0 0 0 0
11320 6 16 1 1 0 0 0
11321 10 16 1 0 0 0 0
11322 16 17 1 1 0 0 0
11323 7 18 1 0 0 0 0
11324 2 18 1 0 0 0 0
11325 18 19 1 1 0 0 0
11326 19 20 1 0 0 0 0
11327 20 21 1 0 0 0 0
11328 2 21 1 0 0 0 0
11329 21 22 1 6 0 0 0
11330 21 23 1 1 0 0 0
11331 23 24 2 0 0 0 0
11332 23 25 1 0 0 0 0
11333 25 26 1 0 0 0 0
11334 26 27 1 0 0 0 0
11335 27 28 2 0 0 0 0
11336 27 29 1 0 0 0 0
11337 29 30 1 0 0 0 0
11338 30 31 1 0 0 0 0
11339 31 32 1 0 0 0 0
11340 32 33 1 0 0 0 0
11341 33 34 1 0 0 0 0
11342 34 35 1 0 0 0 0
11343 31 35 1 0 0 0 0
11344 M END
11345 > <Name>
11346 Hydrocortisone cypionate
11347
11348 > <MolecularFormula>
11349 C29H42O6
11350
11351 > <MolecularWeight>
11352 486.64
11353
11354 > <ExactMass>
11355 486.2981
11356
11357 > <HeavyAtoms>
11358 35
11359
11360 > <Rings>
11361 5
11362
11363 > <AromaticRings>
11364 0
11365
11366 > <MolecularVolume>
11367 490.64
11368
11369 > <RotatableBonds>
11370 7
11371
11372 > <HydrogenBondDonors>
11373 2
11374
11375 > <HydrogenBondAcceptors>
11376 6
11377
11378 > <SLogP>
11379 5.16
11380
11381 > <SMR>
11382 131.72
11383
11384 > <TPSA>
11385 100.90
11386
11387 > <Fsp3Carbons>
11388 0.83
11389
11390 > <Sp3Carbons>
11391 24
11392
11393 > <MolecularComplexity>
11394 47
11395
11396 $$$$
11397 Chlormadinone
11398 NPC 12051113412D
11399
11400 25 28 0 0 1 0 999 V2000
11401 1.8580 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11402 2.2042 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11403 3.0259 -1.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11404 1.7288 -1.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11405 1.7405 -1.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11406 2.2137 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11407 1.7288 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11408 0.9442 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11409 0.2297 0.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11410 0.2297 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11411 -0.4847 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11412 -0.4847 2.5411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11413 -1.1992 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11414 -1.9137 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11415 -2.6282 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11416 -3.3426 1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11417 -2.6282 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11418 -1.9137 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11419 -1.1992 0.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11420 -1.1992 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11421 -0.4847 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11422 -0.4847 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11423 0.2297 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11424 0.9442 -0.7589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11425 0.8854 -1.5818 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 2 0 0 0 0
11428 2 4 1 0 0 0 0
11429 4 5 1 1 0 0 0
11430 4 6 1 0 0 0 0
11431 6 7 1 0 0 0 0
11432 8 7 1 6 0 0 0
11433 8 9 1 0 0 0 0
11434 9 10 1 1 0 0 0
11435 10 11 2 0 0 0 0
11436 11 12 1 0 0 0 0
11437 11 13 1 0 0 0 0
11438 13 14 2 0 0 0 0
11439 14 15 1 0 0 0 0
11440 15 16 2 0 0 0 0
11441 15 17 1 0 0 0 0
11442 17 18 1 0 0 0 0
11443 18 19 1 0 0 0 0
11444 13 19 1 0 0 0 0
11445 19 20 1 6 0 0 0
11446 19 21 1 0 0 0 0
11447 9 21 1 0 0 0 0
11448 21 22 1 6 0 0 0
11449 22 23 1 0 0 0 0
11450 23 24 1 0 0 0 0
11451 4 24 1 0 0 0 0
11452 8 24 1 0 0 0 0
11453 24 25 1 6 0 0 0
11454 M END
11455 > <Name>
11456 Chlormadinone
11457
11458 > <MolecularFormula>
11459 C21H27ClO3
11460
11461 > <MolecularWeight>
11462 362.89
11463
11464 > <ExactMass>
11465 362.1649
11466
11467 > <HeavyAtoms>
11468 25
11469
11470 > <Rings>
11471 4
11472
11473 > <AromaticRings>
11474 0
11475
11476 > <MolecularVolume>
11477 353.44
11478
11479 > <RotatableBonds>
11480 1
11481
11482 > <HydrogenBondDonors>
11483 1
11484
11485 > <HydrogenBondAcceptors>
11486 3
11487
11488 > <SLogP>
11489 4.47
11490
11491 > <SMR>
11492 97.55
11493
11494 > <TPSA>
11495 54.37
11496
11497 > <Fsp3Carbons>
11498 0.71
11499
11500 > <Sp3Carbons>
11501 15
11502
11503 > <MolecularComplexity>
11504 46
11505
11506 $$$$
11507 Melengestrol
11508 NPC 12051113412D
11509
11510 32 35 0 0 0 0 999 V2000
11511 1.3521 0.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11512 0.5612 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11513 1.8441 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11514 1.9171 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11515 1.2209 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11516 0.5612 -0.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11517 -0.1421 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11518 0.5612 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11519 1.3521 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11520 2.6714 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11521 2.6204 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11522 0.5358 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11523 1.7603 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11524 -0.1421 -0.6633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11525 -0.8528 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11526 3.0286 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11527 2.8609 1.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11528 -0.8528 -0.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11529 -0.1421 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11530 -1.5708 -0.6633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11531 -0.8528 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11532 -1.5708 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11533 -2.2779 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11534 -1.5708 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11535 -0.8528 -2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11536 -2.2779 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11537 -3.0067 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11538 -3.0067 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11539 -3.7211 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11540 -0.1421 0.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11541 0.5612 -1.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11542 -0.6393 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11543 1 2 1 0 0 0 0
11544 1 3 1 0 0 0 0
11545 1 4 1 6 0 0 0
11546 1 5 1 1 0 0 0
11547 2 6 1 0 0 0 0
11548 2 7 1 0 0 0 0
11549 2 8 1 1 0 0 0
11550 3 9 1 0 0 0 0
11551 3 10 2 0 0 0 0
11552 4 11 1 0 0 0 0
11553 5 12 1 0 0 0 0
11554 5 13 2 0 0 0 0
11555 6 14 1 0 0 0 0
11556 7 15 1 0 0 0 0
11557 11 16 1 0 0 0 0
11558 11 17 2 0 0 0 0
11559 14 18 1 0 0 0 0
11560 14 19 1 0 0 0 0
11561 18 20 1 0 0 0 0
11562 19 21 2 0 0 0 0
11563 20 22 1 0 0 0 0
11564 20 23 1 0 0 0 0
11565 20 24 1 1 0 0 0
11566 21 25 1 0 0 0 0
11567 22 26 2 0 0 0 0
11568 23 27 1 0 0 0 0
11569 26 28 1 0 0 0 0
11570 28 29 2 0 0 0 0
11571 6 9 1 0 0 0 0
11572 15 18 1 0 0 0 0
11573 21 22 1 0 0 0 0
11574 27 28 1 0 0 0 0
11575 14 30 1 1 0 0 0
11576 6 31 1 6 0 0 0
11577 18 32 1 6 0 0 0
11578 M END
11579 > <Name>
11580 Melengestrol
11581
11582 > <MolecularFormula>
11583 C25H32O4
11584
11585 > <MolecularWeight>
11586 396.52
11587
11588 > <ExactMass>
11589 396.2301
11590
11591 > <HeavyAtoms>
11592 29
11593
11594 > <Rings>
11595 4
11596
11597 > <AromaticRings>
11598 0
11599
11600 > <MolecularVolume>
11601 410.94
11602
11603 > <RotatableBonds>
11604 3
11605
11606 > <HydrogenBondDonors>
11607 0
11608
11609 > <HydrogenBondAcceptors>
11610 4
11611
11612 > <SLogP>
11613 5.03
11614
11615 > <SMR>
11616 111.45
11617
11618 > <TPSA>
11619 60.44
11620
11621 > <Fsp3Carbons>
11622 0.64
11623
11624 > <Sp3Carbons>
11625 16
11626
11627 > <MolecularComplexity>
11628 39
11629
11630 $$$$
11631 Ceftezole
11632 NPC 12051113412D
11633
11634 28 31 0 0 1 0 999 V2000
11635 0.8011 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11636 0.0866 -2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11637 -0.6278 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11638 0.0866 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11639 0.8011 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11640 1.5156 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11641 2.2301 -0.8603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11642 2.9445 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11643 3.0308 -2.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11644 3.8377 -2.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11645 4.2502 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11646 3.6982 -0.9372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11647 0.8011 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11648 0.0866 0.3772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11649 -0.6278 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11650 -1.4528 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11651 -2.0362 0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11652 -1.8227 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11653 -1.0258 1.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11654 -2.4060 1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11655 -2.1925 2.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11656 -1.4223 3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11657 -1.4655 3.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11658 -2.2624 4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11659 -2.7117 3.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11660 -1.4528 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11661 -2.0362 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11662 -0.6278 -0.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11663 1 2 1 0 0 0 0
11664 2 3 2 0 0 0 0
11665 2 4 1 0 0 0 0
11666 4 5 2 0 0 0 0
11667 5 6 1 0 0 0 0
11668 6 7 1 0 0 0 0
11669 7 8 1 0 0 0 0
11670 8 9 2 0 0 0 0
11671 9 10 1 0 0 0 0
11672 10 11 2 0 0 0 0
11673 11 12 1 0 0 0 0
11674 8 12 1 0 0 0 0
11675 5 13 1 0 0 0 0
11676 13 14 1 0 0 0 0
11677 15 14 1 1 0 0 0
11678 15 16 1 0 0 0 0
11679 16 17 1 1 0 0 0
11680 17 18 1 0 0 0 0
11681 18 19 2 0 0 0 0
11682 18 20 1 0 0 0 0
11683 20 21 1 0 0 0 0
11684 21 22 1 0 0 0 0
11685 22 23 2 0 0 0 0
11686 23 24 1 0 0 0 0
11687 24 25 2 0 0 0 0
11688 21 25 1 0 0 0 0
11689 16 26 1 0 0 0 0
11690 26 27 2 0 0 0 0
11691 26 28 1 0 0 0 0
11692 4 28 1 0 0 0 0
11693 15 28 1 0 0 0 0
11694 M END
11695 > <Name>
11696 Ceftezole
11697
11698 > <MolecularFormula>
11699 C13H12N8O4S3
11700
11701 > <MolecularWeight>
11702 440.48
11703
11704 > <ExactMass>
11705 440.0144
11706
11707 > <HeavyAtoms>
11708 28
11709
11710 > <Rings>
11711 4
11712
11713 > <AromaticRings>
11714 2
11715
11716 > <MolecularVolume>
11717 319.79
11718
11719 > <RotatableBonds>
11720 7
11721
11722 > <HydrogenBondDonors>
11723 2
11724
11725 > <HydrogenBondAcceptors>
11726 12
11727
11728 > <SLogP>
11729 0.20
11730
11731 > <SMR>
11732 100.14
11733
11734 > <TPSA>
11735 156.09
11736
11737 > <Fsp3Carbons>
11738 0.38
11739
11740 > <Sp3Carbons>
11741 5
11742
11743 > <MolecularComplexity>
11744 74
11745
11746 $$$$
11747 Enviradene
11748 NPC 12051113412D
11749
11750 25 27 0 0 0 0 999 V2000
11751 0.9114 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11752 1.7063 0.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11753 0.9114 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11754 0.2243 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11755 2.2004 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11756 1.9704 0.7978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11757 1.7063 -1.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11758 0.1931 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11759 -0.4742 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11760 3.0351 -0.6161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11761 1.2833 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11762 2.7256 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11763 2.3765 1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11764 -0.4998 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11765 -1.1896 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11766 0.5310 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11767 1.2749 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11768 -1.9278 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11769 -1.1868 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11770 -2.6150 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11771 -1.9165 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11772 -1.8881 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11773 -3.3475 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11774 -2.6462 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11775 -3.3560 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11776 1 2 1 0 0 0 0
11777 1 3 2 0 0 0 0
11778 1 4 1 0 0 0 0
11779 2 5 1 0 0 0 0
11780 2 6 1 0 0 0 0
11781 3 7 1 0 0 0 0
11782 3 8 1 0 0 0 0
11783 4 9 2 0 0 0 0
11784 5 10 1 0 0 0 0
11785 6 11 1 0 0 0 0
11786 6 12 2 0 0 0 0
11787 6 13 2 0 0 0 0
11788 8 14 2 0 0 0 0
11789 9 15 1 0 0 0 0
11790 11 16 1 0 0 0 0
11791 11 17 1 0 0 0 0
11792 15 18 1 0 0 0 0
11793 15 19 2 0 0 0 0
11794 18 20 2 0 0 0 0
11795 18 21 1 0 0 0 0
11796 19 22 1 0 0 0 0
11797 20 23 1 0 0 0 0
11798 21 24 2 0 0 0 0
11799 23 25 2 0 0 0 0
11800 5 7 2 0 0 0 0
11801 9 14 1 0 0 0 0
11802 24 25 1 0 0 0 0
11803 M END
11804 > <Name>
11805 Enviradene
11806
11807 > <MolecularFormula>
11808 C19H21N3O2S
11809
11810 > <MolecularWeight>
11811 355.45
11812
11813 > <ExactMass>
11814 355.1354
11815
11816 > <HeavyAtoms>
11817 25
11818
11819 > <Rings>
11820 3
11821
11822 > <AromaticRings>
11823 3
11824
11825 > <MolecularVolume>
11826 315.45
11827
11828 > <RotatableBonds>
11829 3
11830
11831 > <HydrogenBondDonors>
11832 1
11833
11834 > <HydrogenBondAcceptors>
11835 5
11836
11837 > <SLogP>
11838 5.02
11839
11840 > <SMR>
11841 103.35
11842
11843 > <TPSA>
11844 77.98
11845
11846 > <Fsp3Carbons>
11847 0.21
11848
11849 > <Sp3Carbons>
11850 4
11851
11852 > <MolecularComplexity>
11853 68
11854
11855 $$$$
11856 Hydroxyprogesterone
11857 NPC 12051113412D
11858
11859 27 30 0 0 0 0 999 V2000
11860 0.2316 -0.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11861 0.9471 -0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11862 -0.4886 -0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11863 0.2316 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11864 0.9471 0.7087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11865 1.7276 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11866 -1.2020 -0.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11867 -0.4886 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11868 -0.4886 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11869 1.7276 0.9611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11870 0.2316 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11871 0.9471 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11872 2.2116 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11873 -1.2020 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11874 -1.9175 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11875 -1.2020 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11876 1.8272 1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11877 2.7350 0.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11878 -1.9175 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11879 -2.6239 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11880 1.3501 2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11881 2.3992 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11882 -2.6239 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11883 -3.3510 -1.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11884 0.2408 0.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11885 1.0467 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11886 -0.4980 -0.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11887 1 2 1 0 0 0 0
11888 1 3 1 0 0 0 0
11889 1 4 1 0 0 0 0
11890 2 5 1 0 0 0 0
11891 2 6 1 0 0 0 0
11892 3 7 1 0 0 0 0
11893 3 8 1 0 0 0 0
11894 4 9 1 0 0 0 0
11895 5 10 1 0 0 0 0
11896 5 11 1 0 0 0 0
11897 5 12 1 1 0 0 0
11898 6 13 1 0 0 0 0
11899 7 14 1 0 0 0 0
11900 7 15 1 0 0 0 0
11901 7 16 1 1 0 0 0
11902 10 17 1 1 0 0 0
11903 10 18 1 6 0 0 0
11904 14 19 2 0 0 0 0
11905 15 20 1 0 0 0 0
11906 17 21 1 0 0 0 0
11907 17 22 2 0 0 0 0
11908 19 23 1 0 0 0 0
11909 23 24 2 0 0 0 0
11910 8 11 1 0 0 0 0
11911 9 14 1 0 0 0 0
11912 10 13 1 0 0 0 0
11913 20 23 1 0 0 0 0
11914 1 25 1 1 0 0 0
11915 2 26 1 6 0 0 0
11916 3 27 1 6 0 0 0
11917 M END
11918 > <Name>
11919 Hydroxyprogesterone
11920
11921 > <MolecularFormula>
11922 C21H30O3
11923
11924 > <MolecularWeight>
11925 330.46
11926
11927 > <ExactMass>
11928 330.2195
11929
11930 > <HeavyAtoms>
11931 24
11932
11933 > <Rings>
11934 4
11935
11936 > <AromaticRings>
11937 0
11938
11939 > <MolecularVolume>
11940 340.87
11941
11942 > <RotatableBonds>
11943 1
11944
11945 > <HydrogenBondDonors>
11946 1
11947
11948 > <HydrogenBondAcceptors>
11949 3
11950
11951 > <SLogP>
11952 4.12
11953
11954 > <SMR>
11955 92.85
11956
11957 > <TPSA>
11958 54.37
11959
11960 > <Fsp3Carbons>
11961 0.81
11962
11963 > <Sp3Carbons>
11964 17
11965
11966 > <MolecularComplexity>
11967 42
11968
11969 $$$$
11970 Finrozole
11971 NPC 12051113412D
11972
11973 26 28 0 0 0 0 999 V2000
11974 2.0690 -2.5541 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
11975 1.2501 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11976 1.1193 -3.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11977 1.8553 -3.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11978 2.4417 -3.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11979 2.4816 -1.8423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11980 2.8919 -2.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11981 1.7659 -1.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11982 2.1803 -0.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11983 1.3576 -0.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11984 3.2082 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11985 3.2071 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11986 3.9198 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11987 4.6344 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11988 4.6316 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11989 3.9180 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11990 -1.0901 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11991 -1.0913 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11992 -0.3784 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11993 -0.3802 -0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11994 0.3332 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11995 0.3320 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11996 1.0469 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11997 5.3425 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11998 -1.8029 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11999 6.0533 0.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12000 13 14 2 0 0 0 0
12001 14 15 1 0 0 0 0
12002 9 8 1 0 0 0 0
12003 15 16 2 0 0 0 0
12004 16 11 1 0 0 0 0
12005 8 10 1 1 0 0 0
12006 1 2 1 0 0 0 0
12007 17 18 2 0 0 0 0
12008 3 4 1 0 0 0 0
12009 18 19 1 0 0 0 0
12010 19 22 2 0 0 0 0
12011 4 5 2 0 0 0 0
12012 21 20 2 0 0 0 0
12013 20 17 1 0 0 0 0
12014 21 22 1 0 0 0 0
12015 5 1 1 0 0 0 0
12016 6 1 1 1 0 0 0
12017 11 12 2 0 0 0 0
12018 22 23 1 0 0 0 0
12019 23 8 1 0 0 0 0
12020 8 6 1 0 0 0 0
12021 6 12 1 0 0 0 0
12022 6 7 1 6 0 0 0
12023 15 24 1 0 0 0 0
12024 12 13 1 0 0 0 0
12025 17 25 1 0 0 0 0
12026 2 3 2 0 0 0 0
12027 24 26 3 0 0 0 0
12028 M END
12029 > <Name>
12030 Finrozole
12031
12032 > <MolecularFormula>
12033 C18H15FN4O
12034
12035 > <MolecularWeight>
12036 322.34
12037
12038 > <ExactMass>
12039 322.1230
12040
12041 > <HeavyAtoms>
12042 24
12043
12044 > <Rings>
12045 3
12046
12047 > <AromaticRings>
12048 3
12049
12050 > <MolecularVolume>
12051 282.64
12052
12053 > <RotatableBonds>
12054 5
12055
12056 > <HydrogenBondDonors>
12057 1
12058
12059 > <HydrogenBondAcceptors>
12060 5
12061
12062 > <SLogP>
12063 2.77
12064
12065 > <SMR>
12066 85.94
12067
12068 > <TPSA>
12069 74.73
12070
12071 > <Fsp3Carbons>
12072 0.17
12073
12074 > <Sp3Carbons>
12075 3
12076
12077 > <MolecularComplexity>
12078 52
12079
12080 $$$$
12081 Pentagestrone
12082 NPC 12051113412D
12083
12084 29 33 0 0 1 0 999 V2000
12085 2.4176 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12086 2.7638 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12087 3.5855 -2.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12088 2.2884 -1.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12089 2.3001 -2.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12090 2.7733 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12091 2.2884 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12092 1.5038 -0.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12093 0.7893 0.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12094 0.7893 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12095 0.0749 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12096 -0.6396 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12097 -1.3541 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12098 -2.0686 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12099 -2.0686 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12100 -1.3541 -0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12101 -0.6396 0.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12102 -0.6396 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12103 0.0749 -0.4054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12104 0.0749 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12105 0.7893 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12106 1.5038 -1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12107 1.4450 -2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12108 -2.7830 1.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12109 -2.7830 2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12110 -2.1156 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12111 -2.3705 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12112 -3.1955 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12113 -3.4505 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12114 1 2 1 0 0 0 0
12115 2 3 2 0 0 0 0
12116 2 4 1 0 0 0 0
12117 4 5 1 6 0 0 0
12118 4 6 1 0 0 0 0
12119 6 7 1 0 0 0 0
12120 8 7 1 1 0 0 0
12121 8 9 1 0 0 0 0
12122 9 10 1 6 0 0 0
12123 10 11 1 0 0 0 0
12124 11 12 2 0 0 0 0
12125 12 13 1 0 0 0 0
12126 13 14 2 0 0 0 0
12127 14 15 1 0 0 0 0
12128 15 16 1 0 0 0 0
12129 16 17 1 0 0 0 0
12130 12 17 1 0 0 0 0
12131 17 18 1 1 0 0 0
12132 17 19 1 0 0 0 0
12133 9 19 1 0 0 0 0
12134 19 20 1 6 0 0 0
12135 20 21 1 0 0 0 0
12136 21 22 1 0 0 0 0
12137 4 22 1 0 0 0 0
12138 8 22 1 0 0 0 0
12139 22 23 1 6 0 0 0
12140 14 24 1 0 0 0 0
12141 24 25 1 0 0 0 0
12142 25 26 1 0 0 0 0
12143 26 27 1 0 0 0 0
12144 27 28 1 0 0 0 0
12145 28 29 1 0 0 0 0
12146 25 29 1 0 0 0 0
12147 M END
12148 > <Name>
12149 Pentagestrone
12150
12151 > <MolecularFormula>
12152 C26H38O3
12153
12154 > <MolecularWeight>
12155 398.58
12156
12157 > <ExactMass>
12158 398.2821
12159
12160 > <HeavyAtoms>
12161 29
12162
12163 > <Rings>
12164 5
12165
12166 > <AromaticRings>
12167 0
12168
12169 > <MolecularVolume>
12170 415.01
12171
12172 > <RotatableBonds>
12173 3
12174
12175 > <HydrogenBondDonors>
12176 1
12177
12178 > <HydrogenBondAcceptors>
12179 3
12180
12181 > <SLogP>
12182 6.30
12183
12184 > <SMR>
12185 115.16
12186
12187 > <TPSA>
12188 46.53
12189
12190 > <Fsp3Carbons>
12191 0.81
12192
12193 > <Sp3Carbons>
12194 21
12195
12196 > <MolecularComplexity>
12197 42
12198
12199 $$$$
12200 Mepitiostane
12201 NPC 12051113412D
12202
12203 34 39 0 0 0 0 999 V2000
12204 -0.3052 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12205 -1.0241 -0.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12206 0.4190 -0.5586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12207 -0.3052 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12208 -1.7457 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12209 -1.0241 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12210 0.4009 0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12211 1.1948 -0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12212 -1.0241 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12213 -1.7457 -1.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12214 -2.4491 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12215 -1.9552 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12216 -0.3207 0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12217 1.1793 0.5198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12218 0.6077 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12219 1.6577 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12220 -2.4491 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12221 -3.1707 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12222 1.4509 1.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12223 -3.1707 -1.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12224 -3.8923 -1.3991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12225 2.2577 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12226 2.9043 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12227 2.5293 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12228 1.8931 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12229 3.5793 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12230 3.3543 2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12231 1.1302 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12232 -0.0957 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12233 -1.2311 -1.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12234 0.6259 -1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12235 -1.5311 -2.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12236 -3.1707 -0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12237 -3.1707 -2.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12238 1 2 1 0 0 0 0
12239 1 3 1 0 0 0 0
12240 1 4 1 0 0 0 0
12241 2 5 1 0 0 0 0
12242 2 6 1 0 0 0 0
12243 3 7 1 0 0 0 0
12244 3 8 1 0 0 0 0
12245 4 9 1 0 0 0 0
12246 5 10 1 0 0 0 0
12247 5 11 1 0 0 0 0
12248 5 12 1 1 0 0 0
12249 6 13 1 0 0 0 0
12250 7 14 1 0 0 0 0
12251 7 15 1 1 0 0 0
12252 8 16 1 0 0 0 0
12253 10 17 1 0 0 0 0
12254 11 18 1 0 0 0 0
12255 14 19 1 1 0 0 0
12256 17 20 1 0 0 0 0
12257 18 21 1 0 0 0 0
12258 19 22 1 0 0 0 0
12259 22 23 1 0 0 0 0
12260 22 24 1 0 0 0 0
12261 22 25 1 0 0 0 0
12262 23 26 1 0 0 0 0
12263 24 27 1 0 0 0 0
12264 25 28 1 0 0 0 0
12265 7 13 1 0 0 0 0
12266 9 10 1 0 0 0 0
12267 14 16 1 0 0 0 0
12268 18 20 1 0 0 0 0
12269 20 21 1 0 0 0 0
12270 26 27 1 0 0 0 0
12271 1 29 1 1 0 0 0
12272 2 30 1 6 0 0 0
12273 3 31 1 6 0 0 0
12274 10 32 1 6 0 0 0
12275 18 33 1 1 0 0 0
12276 20 34 1 1 0 0 0
12277 M END
12278 > <Name>
12279 Mepitiostane
12280
12281 > <MolecularFormula>
12282 C25H40O2S
12283
12284 > <MolecularWeight>
12285 404.65
12286
12287 > <ExactMass>
12288 404.2749
12289
12290 > <HeavyAtoms>
12291 28
12292
12293 > <Rings>
12294 6
12295
12296 > <AromaticRings>
12297 0
12298
12299 > <MolecularVolume>
12300 402.99
12301
12302 > <RotatableBonds>
12303 3
12304
12305 > <HydrogenBondDonors>
12306 0
12307
12308 > <HydrogenBondAcceptors>
12309 2
12310
12311 > <SLogP>
12312 7.57
12313
12314 > <SMR>
12315 117.41
12316
12317 > <TPSA>
12318 18.46
12319
12320 > <Fsp3Carbons>
12321 1.00
12322
12323 > <Sp3Carbons>
12324 25
12325
12326 > <MolecularComplexity>
12327 41
12328
12329 $$$$