Mercurial > repos > deepakjadmin > mayatool3_test2

comparison data/Sample.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 Elinogrel
2 NPC 12051113412D
3
4 34 37 0 0 0 0 999 V2000
5 5.1112 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 5.1112 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7 4.3967 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 3.6822 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 2.9678 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 2.2533 1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11 1.5388 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 0.8244 1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 1.5388 0.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14 0.8244 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 0.1099 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 -0.6046 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 -0.6046 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 -1.3191 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19 -2.0335 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 -2.0335 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21 -2.7480 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22 -3.4625 -0.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23 -3.8750 -1.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24 -3.0500 -0.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25 -4.1769 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26 -4.2632 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27 -5.0701 0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28 -5.4826 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29 -6.3031 -0.3512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
30 -4.9306 -0.8781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31 0.1099 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 0.8244 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33 2.2533 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34 2.2533 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35 2.9678 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36 3.6822 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37 4.3967 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38 5.1112 -0.1300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
39 1 2 1 0 0 0 0
40 2 3 1 0 0 0 0
41 3 4 1 0 0 0 0
42 4 5 2 0 0 0 0
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51 13 14 1 0 0 0 0
52 14 15 1 0 0 0 0
53 15 16 2 0 0 0 0
54 15 17 1 0 0 0 0
55 17 18 1 0 0 0 0
56 18 19 2 0 0 0 0
57 18 20 2 0 0 0 0
58 18 21 1 0 0 0 0
59 21 22 2 0 0 0 0
60 22 23 1 0 0 0 0
61 23 24 2 0 0 0 0
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70 29 31 1 0 0 0 0
71 5 31 1 0 0 0 0
72 31 32 2 0 0 0 0
73 32 33 1 0 0 0 0
74 3 33 2 0 0 0 0
75 33 34 1 0 0 0 0
76 M END
77 > <Name>
78 Elinogrel
79
80 > <MolecularFormula>
81 C20H15ClFN5O5S2
82
83 > <MolecularWeight>
84 523.95
85
86 > <ExactMass>
87 523.0187
88
89 > <HeavyAtoms>
90 34
91
92 > <Rings>
93 4
94
95 > <AromaticRings>
96 4
97
98 > <MolecularVolume>
99 389.73
100
101 > <RotatableBonds>
102 6
103
104 > <HydrogenBondDonors>
105 4
106
107 > <HydrogenBondAcceptors>
108 10
109
110 > <SLogP>
111 5.81
112
113 > <SMR>
114 128.53
115
116 > <TPSA>
117 142.16
118
119 > <Fsp3Carbons>
120 0.05
121
122 > <Sp3Carbons>
123 1
124
125 > <MolecularComplexity>
126 86
127
128 $$$$
129 Rolapitant
130 NPC 12051113412D
131
132 35 38 0 0 0 0 999 V2000
133 -2.9758 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
134 -3.6903 -4.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
135 -4.4028 -4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
136 -4.4019 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
137 -3.6827 -6.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
138 -2.9731 -5.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
139 -3.0958 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
140 -3.0958 -3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
141 -2.3838 -4.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
142 -1.6718 -3.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
143 -1.6718 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
144 -1.7528 -4.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
145 -3.0593 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
146 -2.3832 -2.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
147 -1.7174 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
148 -1.9820 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
149 -2.8112 -1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
150 -3.3032 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
151 -1.0359 -4.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
152 -0.3239 -4.7649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
153 0.3930 -4.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
154 -0.3288 -5.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
155 1.1031 -4.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
156 1.8195 -4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
157 1.8249 -3.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
158 1.1078 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
159 0.3943 -3.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
160 1.1098 -2.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
161 1.1042 -1.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
162 1.9333 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
163 0.2833 -2.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
164 2.5313 -4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
165 3.2417 -5.1958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
166 2.1125 -5.4958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
167 2.9375 -4.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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170 2 3 1 0 0 0 0
171 17 18 2 0 0 0 0
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173 3 4 2 0 0 0 0
174 19 20 1 0 0 0 0
175 20 21 1 0 0 0 0
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177 20 22 1 1 0 0 0
178 8 9 1 0 0 0 0
179 21 23 2 0 0 0 0
180 9 10 1 0 0 0 0
181 23 24 1 0 0 0 0
182 10 11 1 0 0 0 0
183 24 25 2 0 0 0 0
184 11 14 1 0 0 0 0
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191 9 12 1 1 0 0 0
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194 28 30 1 0 0 0 0
195 1 2 2 0 0 0 0
196 28 31 1 0 0 0 0
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198 24 32 1 0 0 0 0
199 6 1 1 0 0 0 0
200 32 33 1 0 0 0 0
201 7 8 1 0 0 0 0
202 32 34 1 0 0 0 0
203 32 35 1 0 0 0 0
204 14 15 1 6 0 0 0
205 15 16 1 0 0 0 0
206 M END
207 > <Name>
208 Rolapitant
209
210 > <MolecularFormula>
211 C25H26F6N2O2
212
213 > <MolecularWeight>
214 500.48
215
216 > <ExactMass>
217 500.1898
218
219 > <HeavyAtoms>
220 35
221
222 > <Rings>
223 4
224
225 > <AromaticRings>
226 2
227
228 > <MolecularVolume>
229 427.34
230
231 > <RotatableBonds>
232 7
233
234 > <HydrogenBondDonors>
235 2
236
237 > <HydrogenBondAcceptors>
238 4
239
240 > <SLogP>
241 6.59
242
243 > <SMR>
244 117.77
245
246 > <TPSA>
247 50.36
248
249 > <Fsp3Carbons>
250 0.48
251
252 > <Sp3Carbons>
253 12
254
255 > <MolecularComplexity>
256 67
257
258 $$$$
259 Tozasertib
260 NPC 12051113412D
261
262 33 37 0 0 1 0 999 V2000
263 6.8090 1.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264 6.1321 1.6080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
265 6.2020 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
266 5.5251 2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
267 4.7782 2.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
268 4.7083 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
269 5.3852 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
270 4.1013 3.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
271 4.1713 3.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
272 3.4943 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
273 3.5643 5.1384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
274 4.3112 5.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
275 5.0337 5.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
276 5.6357 5.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
277 6.4459 5.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
278 5.2853 6.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
279 4.4667 6.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
280 2.7475 3.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
281 2.6775 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
282 1.9306 2.7935 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
283 1.2537 3.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
284 1.3237 4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
285 0.6467 4.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
286 -0.1001 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
287 -0.7771 4.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
288 -0.7071 5.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
289 0.0398 5.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
290 -1.3840 5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
291 -1.7344 6.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
292 -2.2060 6.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
293 -0.1701 3.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
294 0.5068 2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
295 3.3544 2.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
296 1 2 1 0 0 0 0
297 2 3 1 0 0 0 0
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329 31 32 1 0 0 0 0
330 21 32 2 0 0 0 0
331 19 33 1 0 0 0 0
332 8 33 2 0 0 0 0
333 M END
334 > <Name>
335 Tozasertib
336
337 > <MolecularFormula>
338 C23H28N8OS
339
340 > <MolecularWeight>
341 464.59
342
343 > <ExactMass>
344 464.2107
345
346 > <HeavyAtoms>
347 33
348
349 > <Rings>
350 5
351
352 > <AromaticRings>
353 3
354
355 > <MolecularVolume>
356 403.50
357
358 > <RotatableBonds>
359 7
360
361 > <HydrogenBondDonors>
362 3
363
364 > <HydrogenBondAcceptors>
365 9
366
367 > <SLogP>
368 4.49
369
370 > <SMR>
371 132.16
372
373 > <TPSA>
374 102.07
375
376 > <Fsp3Carbons>
377 0.39
378
379 > <Sp3Carbons>
380 9
381
382 > <MolecularComplexity>
383 79
384
385 $$$$
386 Coleneuramide
387 NPC 12051113412D
388
389 54 58 0 0 0 0 999 V2000
390 -1.5583 -2.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
391 -1.9750 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
392 -2.7994 -2.1150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
393 -3.2134 -2.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
394 -2.7967 -3.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 -1.9661 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 0.5875 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
397 0.5875 -2.4167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
398 1.2995 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
399 1.2995 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
400 2.0115 -1.5917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
401 2.0080 -2.4167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
402 2.7168 -2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
403 3.4336 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
404 2.7238 -1.1799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
405 3.4332 -1.6002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
406 3.4501 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
407 2.7291 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
408 4.1595 -0.3743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
409 4.1506 -1.1959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
410 4.9292 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
411 5.4194 -0.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
412 4.9436 -0.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
413 4.1458 -2.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
414 3.4250 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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416 2.0042 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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421 -1.1334 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
422 -1.5333 -4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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424 -4.0391 -2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
425 -4.7502 -3.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
426 -5.4680 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
427 -4.7436 -4.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
428 -3.2131 -1.4012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
429 -2.8018 -0.6861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
430 -3.2154 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
431 -2.8041 0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
432 -1.9768 -0.6847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
433 -4.0381 -1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
434 5.2071 0.6528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
435 6.0159 0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
436 4.6617 1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
437 6.5612 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
438 7.3700 0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
439 7.9153 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
440 8.7241 -0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
441 7.6519 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
442 2.7167 -2.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
443 5.7667 -0.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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502 M END
503 > <Name>
504 Coleneuramide
505
506 > <MolecularFormula>
507 C39H68N2O8
508
509 > <MolecularWeight>
510 692.97
511
512 > <ExactMass>
513 692.4976
514
515 > <HeavyAtoms>
516 49
517
518 > <Rings>
519 5
520
521 > <AromaticRings>
522 0
523
524 > <MolecularVolume>
525 708.50
526
527 > <RotatableBonds>
528 12
529
530 > <HydrogenBondDonors>
531 6
532
533 > <HydrogenBondAcceptors>
534 10
535
536 > <SLogP>
537 6.59
538
539 > <SMR>
540 191.02
541
542 > <TPSA>
543 159.65
544
545 > <Fsp3Carbons>
546 0.95
547
548 > <Sp3Carbons>
549 37
550
551 > <MolecularComplexity>
552 66
553
554 $$$$
555 Esomeprazole
556 NPC 12051113412D
557
558 24 26 0 0 1 0 999 V2000
559 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
560 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
561 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
562 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
563 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
564 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
565 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
566 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
567 -0.1435 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
568 -1.4534 1.5229 0.0000 S 0 0 1 0 0 0 0 0 0 0 0 0
569 -1.8659 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
570 -1.8659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
571 -2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
572 -3.1034 0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
573 -3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
574 -4.3409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
575 -5.1659 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
576 -3.9284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
577 -4.3409 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
578 -3.9284 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
579 -3.1034 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
580 -2.6909 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
581 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
582 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
583 1 2 1 0 0 0 0
584 2 3 1 0 0 0 0
585 3 4 2 0 0 0 0
586 4 5 1 0 0 0 0
587 5 6 2 0 0 0 0
588 6 7 1 0 0 0 0
589 7 8 1 0 0 0 0
590 8 9 2 0 0 0 0
591 5 9 1 0 0 0 0
592 8 10 1 0 0 0 0
593 10 11 2 0 0 0 0
594 10 12 1 6 0 0 0
595 12 13 1 0 0 0 0
596 13 14 2 0 0 0 0
597 14 15 1 0 0 0 0
598 15 16 2 0 0 0 0
599 16 17 1 0 0 0 0
600 16 18 1 0 0 0 0
601 18 19 1 0 0 0 0
602 19 20 1 0 0 0 0
603 18 21 2 0 0 0 0
604 13 21 1 0 0 0 0
605 21 22 1 0 0 0 0
606 6 23 1 0 0 0 0
607 23 24 2 0 0 0 0
608 3 24 1 0 0 0 0
609 M END
610 > <Name>
611 Esomeprazole
612
613 > <MolecularFormula>
614 C17H19N3O3S
615
616 > <MolecularWeight>
617 345.42
618
619 > <ExactMass>
620 345.1147
621
622 > <HeavyAtoms>
623 24
624
625 > <Rings>
626 3
627
628 > <AromaticRings>
629 3
630
631 > <MolecularVolume>
632 292.28
633
634 > <RotatableBonds>
635 5
636
637 > <HydrogenBondDonors>
638 1
639
640 > <HydrogenBondAcceptors>
641 6
642
643 > <SLogP>
644 3.61
645
646 > <SMR>
647 93.09
648
649 > <TPSA>
650 77.10
651
652 > <Fsp3Carbons>
653 0.29
654
655 > <Sp3Carbons>
656 5
657
658 > <MolecularComplexity>
659 74
660
661 $$$$
662 Ertapenem
663 NPC 12051113412D
664
665 35 38 0 0 0 0 999 V2000
666 -0.3301 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
667 -0.3301 0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
668 -1.0463 0.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
669 -1.7542 -0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
670 -1.7588 0.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
671 -2.5883 0.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
672 -2.5837 -0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
673 -3.1749 1.0342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
674 -2.9658 1.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
675 -3.9706 0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
676 -3.4042 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
677 -3.1638 -0.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
678 0.2532 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
679 0.0397 -1.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
680 1.0501 -0.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
681 -1.0453 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
682 0.3850 0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
683 1.0988 0.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
684 1.1814 -0.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
685 1.9881 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
686 2.4018 0.1752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
687 1.8507 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
688 3.2224 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
689 3.7063 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
690 3.5591 1.0133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
691 4.3798 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
692 4.8605 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
693 5.6804 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
694 6.0179 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
695 5.5294 1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
696 4.7112 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
697 5.8635 2.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
698 6.6838 2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
699 5.3773 3.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
700 -1.9792 1.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
701 2 17 1 0 0 0 0
702 6 8 1 0 0 0 0
703 18 17 1 1 0 0 0
704 18 19 1 0 0 0 0
705 4 5 1 0 0 0 0
706 8 9 1 1 0 0 0
707 8 10 1 0 0 0 0
708 19 20 1 0 0 0 0
709 20 21 1 0 0 0 0
710 21 22 1 0 0 0 0
711 22 18 1 0 0 0 0
712 1 2 2 0 0 0 0
713 21 23 1 1 0 0 0
714 6 11 1 1 0 0 0
715 23 24 2 0 0 0 0
716 2 3 1 0 0 0 0
717 23 25 1 0 0 0 0
718 7 12 2 0 0 0 0
719 25 26 1 0 0 0 0
720 3 5 1 0 0 0 0
721 26 27 2 0 0 0 0
722 1 13 1 0 0 0 0
723 27 28 1 0 0 0 0
724 5 6 1 0 0 0 0
725 28 29 2 0 0 0 0
726 13 14 1 0 0 0 0
727 29 30 1 0 0 0 0
728 6 7 1 0 0 0 0
729 30 31 2 0 0 0 0
730 31 26 1 0 0 0 0
731 13 15 2 0 0 0 0
732 30 32 1 0 0 0 0
733 7 4 1 0 0 0 0
734 32 33 1 0 0 0 0
735 3 16 1 1 0 0 0
736 32 34 2 0 0 0 0
737 4 1 1 0 0 0 0
738 5 35 1 6 0 0 0
739 M END
740 > <Name>
741 Ertapenem
742
743 > <MolecularFormula>
744 C22H25N3O7S
745
746 > <MolecularWeight>
747 475.51
748
749 > <ExactMass>
750 475.1413
751
752 > <HeavyAtoms>
753 33
754
755 > <Rings>
756 4
757
758 > <AromaticRings>
759 1
760
761 > <MolecularVolume>
762 420.74
763
764 > <RotatableBonds>
765 7
766
767 > <HydrogenBondDonors>
768 5
769
770 > <HydrogenBondAcceptors>
771 10
772
773 > <SLogP>
774 2.37
775
776 > <SMR>
777 121.99
778
779 > <TPSA>
780 156.27
781
782 > <Fsp3Carbons>
783 0.45
784
785 > <Sp3Carbons>
786 10
787
788 > <MolecularComplexity>
789 70
790
791 $$$$
792 Reboxetine
793 NPC 12051113412D
794
795 23 25 0 0 1 0 999 V2000
796 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
797 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
798 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
799 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
800 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
801 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
802 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
803 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
804 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
805 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
806 -3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
807 -4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
808 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
809 -5.7158 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
810 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
811 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
812 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
813 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
814 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
815 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
816 -3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
817 -4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
818 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
819 1 2 1 0 0 0 0
820 2 3 1 0 0 0 0
821 3 4 1 0 0 0 0
822 4 5 2 0 0 0 0
823 5 6 1 0 0 0 0
824 6 7 2 0 0 0 0
825 7 8 1 0 0 0 0
826 8 9 2 0 0 0 0
827 4 9 1 0 0 0 0
828 9 10 1 0 0 0 0
829 11 10 1 6 0 0 0
830 12 11 1 1 0 0 0
831 12 13 1 0 0 0 0
832 13 14 1 0 0 0 0
833 14 15 1 0 0 0 0
834 15 16 1 0 0 0 0
835 16 17 1 0 0 0 0
836 12 17 1 0 0 0 0
837 11 18 1 0 0 0 0
838 18 19 2 0 0 0 0
839 19 20 1 0 0 0 0
840 20 21 2 0 0 0 0
841 21 22 1 0 0 0 0
842 22 23 2 0 0 0 0
843 18 23 1 0 0 0 0
844 M END
845 > <Name>
846 Reboxetine
847
848 > <MolecularFormula>
849 C19H23NO3
850
851 > <MolecularWeight>
852 313.39
853
854 > <ExactMass>
855 313.1678
856
857 > <HeavyAtoms>
858 23
859
860 > <Rings>
861 3
862
863 > <AromaticRings>
864 2
865
866 > <MolecularVolume>
867 299.91
868
869 > <RotatableBonds>
870 6
871
872 > <HydrogenBondDonors>
873 1
874
875 > <HydrogenBondAcceptors>
876 4
877
878 > <SLogP>
879 4.62
880
881 > <SMR>
882 92.50
883
884 > <TPSA>
885 41.79
886
887 > <Fsp3Carbons>
888 0.37
889
890 > <Sp3Carbons>
891 7
892
893 > <MolecularComplexity>
894 57
895
896 $$$$
897 Vernakalant
898 NPC 12051113412D
899
900 25 27 0 0 1 0 999 V2000
901 -3.4879 2.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
902 -3.4848 1.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
903 -2.7689 1.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
904 -2.0559 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905 -1.3399 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
906 -1.3369 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
907 -0.6209 -0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
908 0.0920 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
909 0.8080 -0.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
910 1.5209 0.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
911 1.5179 1.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
912 2.2309 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
913 2.9469 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
914 2.9499 0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
915 2.2369 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
916 -2.0499 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
917 -2.7658 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
918 -3.4788 -0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
919 -3.4758 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
920 0.8019 1.5243 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
921 0.0269 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
922 -0.4816 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
923 -0.0208 2.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
924 -0.3036 3.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
925 0.7724 2.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
926 1 2 1 0 0 0 0
927 2 3 1 0 0 0 0
928 3 4 1 0 0 0 0
929 4 5 2 0 0 0 0
930 5 6 1 0 0 0 0
931 6 7 1 0 0 0 0
932 7 8 1 0 0 0 0
933 8 9 1 0 0 0 0
934 10 9 1 1 0 0 0
935 10 11 1 0 0 0 0
936 11 12 1 0 0 0 0
937 12 13 1 0 0 0 0
938 13 14 1 0 0 0 0
939 14 15 1 0 0 0 0
940 10 15 1 0 0 0 0
941 6 16 2 0 0 0 0
942 16 17 1 0 0 0 0
943 3 17 2 0 0 0 0
944 17 18 1 0 0 0 0
945 18 19 1 0 0 0 0
946 20 21 1 0 0 0 0
947 21 22 1 0 0 0 0
948 23 22 1 0 0 0 0
949 23 24 1 1 0 0 0
950 23 25 1 0 0 0 0
951 20 25 1 0 0 0 0
952 11 20 1 6 0 0 0
953 M END
954 > <Name>
955 Vernakalant
956
957 > <MolecularFormula>
958 C20H31NO4
959
960 > <MolecularWeight>
961 349.46
962
963 > <ExactMass>
964 349.2253
965
966 > <HeavyAtoms>
967 25
968
969 > <Rings>
970 3
971
972 > <AromaticRings>
973 1
974
975 > <MolecularVolume>
976 344.82
977
978 > <RotatableBonds>
979 7
980
981 > <HydrogenBondDonors>
982 1
983
984 > <HydrogenBondAcceptors>
985 5
986
987 > <SLogP>
988 4.35
989
990 > <SMR>
991 100.45
992
993 > <TPSA>
994 51.16
995
996 > <Fsp3Carbons>
997 0.70
998
999 > <Sp3Carbons>
1000 14
1001
1002 > <MolecularComplexity>
1003 58
1004
1005 $$$$
1006 Solabegron
1007 NPC 12051113412D
1008
1009 29 31 0 0 0 0 999 V2000
1010 4.1624 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011 4.8769 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012 4.8769 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1013 4.1624 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1014 3.4479 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 3.4479 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1016 5.5914 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1017 2.7335 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 2.0190 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1019 2.7335 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 2.0190 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 1.3045 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 1.3045 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1023 -0.1244 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1024 -0.8389 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1025 -2.2678 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1026 -2.9823 0.5014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1027 -3.6968 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 -5.1257 0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1029 -4.4112 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1030 -3.6968 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 -4.4112 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 -5.1257 -0.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 6.3058 0.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1034 5.5914 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1035 -2.9823 1.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1036 -4.4112 -1.9736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1037 0.5901 0.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1038 -1.5534 0.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1039 1 2 2 0 0 0 0
1040 1 6 1 0 0 0 0
1041 2 3 1 0 0 0 0
1042 3 4 2 0 0 0 0
1043 4 5 1 0 0 0 0
1044 5 6 2 0 0 0 0
1045 3 7 1 0 0 0 0
1046 7 25 1 0 0 0 0
1047 7 24 2 0 0 0 0
1048 5 8 1 0 0 0 0
1049 9 8 2 0 0 0 0
1050 8 10 1 0 0 0 0
1051 9 13 1 0 0 0 0
1052 10 11 2 0 0 0 0
1053 11 12 1 0 0 0 0
1054 12 13 2 0 0 0 0
1055 13 28 1 0 0 0 0
1056 28 14 1 0 0 0 0
1057 14 15 1 0 0 0 0
1058 15 29 1 0 0 0 0
1059 29 16 1 0 0 0 0
1060 16 17 1 0 0 0 0
1061 17 18 1 0 0 0 0
1062 20 18 2 0 0 0 0
1063 18 21 1 0 0 0 0
1064 19 20 1 0 0 0 0
1065 19 23 2 0 0 0 0
1066 21 22 2 0 0 0 0
1067 22 23 1 0 0 0 0
1068 17 26 1 1 0 0 0
1069 22 27 1 0 0 0 0
1070 M END
1071 > <Name>
1072 Solabegron
1073
1074 > <MolecularFormula>
1075 C23H23ClN2O3
1076
1077 > <MolecularWeight>
1078 410.89
1079
1080 > <ExactMass>
1081 410.1397
1082
1083 > <HeavyAtoms>
1084 29
1085
1086 > <Rings>
1087 3
1088
1089 > <AromaticRings>
1090 3
1091
1092 > <MolecularVolume>
1093 373.86
1094
1095 > <RotatableBonds>
1096 9
1097
1098 > <HydrogenBondDonors>
1099 4
1100
1101 > <HydrogenBondAcceptors>
1102 5
1103
1104 > <SLogP>
1105 5.29
1106
1107 > <SMR>
1108 118.08
1109
1110 > <TPSA>
1111 81.59
1112
1113 > <Fsp3Carbons>
1114 0.17
1115
1116 > <Sp3Carbons>
1117 4
1118
1119 > <MolecularComplexity>
1120 54
1121
1122 $$$$
1123 Rotigaptide
1124 NPC 12051113412D
1125
1126 44 46 0 0 0 0 999 V2000
1127 2.0000 -15.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1128 1.3326 -16.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1129 1.5875 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1130 2.4125 -17.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 2.6674 -16.3769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1132 2.0000 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1133 3.4521 -16.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1134 2.7145 -14.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1135 1.2855 -14.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1136 0.5711 -15.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1137 1.2855 -13.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1138 -0.1434 -14.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1139 -0.8579 -15.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1140 -0.1434 -13.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1141 0.8217 -13.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 -0.4650 -12.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1143 -0.0011 -13.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 1.1806 -12.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 0.7167 -11.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 -0.1060 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 -0.5699 -11.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1148 3.6236 -15.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1149 4.0651 -16.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1150 3.4932 -13.9865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1151 3.0758 -14.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1152 4.3795 -14.9846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1153 4.2989 -14.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1154 5.0912 -15.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1155 5.8085 -14.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1156 5.0855 -16.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1157 6.5201 -15.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1158 7.2374 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1159 7.9490 -15.4215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1160 7.2430 -14.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1161 8.6663 -15.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1162 9.3779 -15.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1163 8.6719 -14.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1164 10.0952 -15.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1165 9.3723 -16.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1166 10.8068 -15.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1167 11.5241 -15.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1168 12.2357 -15.4509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1169 11.5297 -14.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1170 3.1628 -13.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1171 1 2 1 0 0 0 0
1172 2 3 1 0 0 0 0
1173 3 4 1 0 0 0 0
1174 4 5 1 0 0 0 0
1175 1 5 1 0 0 0 0
1176 1 6 1 0 0 0 0
1177 5 7 1 1 0 0 0
1178 6 8 2 0 0 0 0
1179 6 9 1 0 0 0 0
1180 9 10 1 0 0 0 0
1181 9 11 1 6 0 0 0
1182 10 12 1 0 0 0 0
1183 12 13 1 0 0 0 0
1184 12 14 2 0 0 0 0
1185 11 15 1 0 0 0 0
1186 17 15 1 0 0 0 0
1187 15 18 2 0 0 0 0
1188 16 17 2 0 0 0 0
1189 18 19 1 0 0 0 0
1190 19 20 2 0 0 0 0
1191 16 20 1 0 0 0 0
1192 20 21 1 0 0 0 0
1193 7 22 1 0 0 0 0
1194 7 23 2 0 0 0 0
1195 25 22 1 0 0 0 0
1196 22 26 1 0 0 0 0
1197 24 25 1 0 0 0 0
1198 26 27 1 0 0 0 0
1199 24 27 1 0 0 0 0
1200 26 28 1 6 0 0 0
1201 28 29 1 0 0 0 0
1202 28 30 2 0 0 0 0
1203 29 31 1 0 0 0 0
1204 31 32 1 0 0 0 0
1205 32 33 1 0 0 0 0
1206 32 34 2 0 0 0 0
1207 33 35 1 0 0 0 0
1208 35 36 1 0 0 0 0
1209 35 37 1 6 0 0 0
1210 36 38 1 0 0 0 0
1211 36 39 2 0 0 0 0
1212 38 40 1 0 0 0 0
1213 40 41 1 0 0 0 0
1214 41 42 1 0 0 0 0
1215 41 43 2 0 0 0 0
1216 24 44 1 1 0 0 0
1217 M END
1218 > <Name>
1219 Rotigaptide
1220
1221 > <MolecularFormula>
1222 C28H39N7O9
1223
1224 > <MolecularWeight>
1225 617.65
1226
1227 > <ExactMass>
1228 617.2809
1229
1230 > <HeavyAtoms>
1231 44
1232
1233 > <Rings>
1234 3
1235
1236 > <AromaticRings>
1237 1
1238
1239 > <MolecularVolume>
1240 574.69
1241
1242 > <RotatableBonds>
1243 12
1244
1245 > <HydrogenBondDonors>
1246 7
1247
1248 > <HydrogenBondAcceptors>
1249 16
1250
1251 > <SLogP>
1252 -0.81
1253
1254 > <SMR>
1255 157.61
1256
1257 > <TPSA>
1258 240.57
1259
1260 > <Fsp3Carbons>
1261 0.54
1262
1263 > <Sp3Carbons>
1264 15
1265
1266 > <MolecularComplexity>
1267 61
1268
1269 $$$$
1270 Methynodiol diacetate
1271 NPC 12051113412D
1272
1273 33 36 0 0 0 0 999 V2000
1274 -0.4946 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1275 -0.4946 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1276 0.2198 -0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1277 0.2198 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1278 0.9344 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1279 1.6488 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1280 2.3633 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1281 2.3633 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1282 3.0777 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1283 3.8624 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 4.3473 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 3.8624 0.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1286 4.6101 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 5.3577 1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 3.0777 0.5867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1289 3.0777 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 2.3633 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 1.6488 0.5867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1292 1.6488 -0.2383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1293 0.9344 -0.6508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1294 0.9344 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1295 -1.9236 -1.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 -2.6380 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 -1.9236 -0.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1298 -1.2091 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1299 4.2543 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 4.0566 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 5.0512 1.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1302 3.6628 1.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1303 0.9344 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1304 1.6488 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1305 2.3633 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1306 3.0777 -1.0633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1307 1 2 1 0 0 0 0
1308 2 3 1 0 0 0 0
1309 1 4 1 0 0 0 0
1310 4 5 2 0 0 0 0
1311 5 6 1 0 0 0 0
1312 6 7 1 0 0 0 0
1313 7 8 1 0 0 0 0
1314 8 9 1 0 0 0 0
1315 9 10 1 0 0 0 0
1316 10 11 1 0 0 0 0
1317 11 12 1 0 0 0 0
1318 12 13 1 6 0 0 0
1319 13 14 3 0 0 0 0
1320 12 15 1 0 0 0 0
1321 9 15 1 0 0 0 0
1322 15 16 1 1 0 0 0
1323 15 17 1 0 0 0 0
1324 17 18 1 0 0 0 0
1325 18 19 1 0 0 0 0
1326 8 19 1 0 0 0 0
1327 19 20 1 0 0 0 0
1328 3 20 1 0 0 0 0
1329 5 20 1 0 0 0 0
1330 20 21 1 1 0 0 0
1331 22 23 1 0 0 0 0
1332 22 24 2 0 0 0 0
1333 22 25 1 0 0 0 0
1334 1 25 1 0 0 0 0
1335 26 27 1 0 0 0 0
1336 26 28 2 0 0 0 0
1337 26 29 1 0 0 0 0
1338 12 29 1 1 0 0 0
1339 18 30 1 1 0 0 0
1340 19 31 1 6 0 0 0
1341 8 32 1 1 0 0 0
1342 9 33 1 6 0 0 0
1343 M END
1344 > <Name>
1345 Methynodiol diacetate
1346
1347 > <MolecularFormula>
1348 C25H34O4
1349
1350 > <MolecularWeight>
1351 398.54
1352
1353 > <ExactMass>
1354 398.2457
1355
1356 > <HeavyAtoms>
1357 29
1358
1359 > <Rings>
1360 4
1361
1362 > <AromaticRings>
1363 0
1364
1365 > <MolecularVolume>
1366 413.58
1367
1368 > <RotatableBonds>
1369 4
1370
1371 > <HydrogenBondDonors>
1372 0
1373
1374 > <HydrogenBondAcceptors>
1375 4
1376
1377 > <SLogP>
1378 5.24
1379
1380 > <SMR>
1381 111.54
1382
1383 > <TPSA>
1384 52.60
1385
1386 > <Fsp3Carbons>
1387 0.76
1388
1389 > <Sp3Carbons>
1390 19
1391
1392 > <MolecularComplexity>
1393 38
1394
1395 $$$$
1396 Phytic acid
1397 NPC 12051113412D
1398
1399 36 36 0 0 1 0 999 V2000
1400 1.1459 -2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1401 0.4284 -2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1402 -0.2891 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1403 0.0213 -2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1404 0.8356 -1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1405 0.4178 -0.7114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1406 0.8250 0.0061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1407 1.6499 0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1408 2.0677 -0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1409 2.7791 -0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1410 1.3563 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1411 2.4855 -1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1412 0.4072 0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1413 0.8143 1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1414 1.6393 1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1415 1.6332 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1416 1.6455 0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1417 2.4643 1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1418 -0.4178 0.7114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1419 -0.8356 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1420 -0.4284 2.1403 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1421 -1.1459 2.5475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1422 0.2891 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1423 -0.0213 2.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1424 -0.8250 -0.0061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1425 -1.6499 -0.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1426 -2.0677 0.6991 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1427 -2.7791 0.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1428 -1.3563 1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1429 -2.4855 1.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1430 -0.4072 -0.7175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1431 -0.8143 -1.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1432 -1.6393 -1.4412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1433 -1.6332 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1434 -1.6455 -0.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1435 -2.4643 -1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1436 1 2 1 0 0 0 0
1437 2 3 1 0 0 0 0
1438 2 4 2 0 0 0 0
1439 2 5 1 0 0 0 0
1440 6 5 1 6 0 0 0
1441 6 7 1 0 0 0 0
1442 7 8 1 1 0 0 0
1443 8 9 1 0 0 0 0
1444 9 10 1 0 0 0 0
1445 9 11 1 0 0 0 0
1446 9 12 2 0 0 0 0
1447 7 13 1 0 0 0 0
1448 13 14 1 6 0 0 0
1449 14 15 1 0 0 0 0
1450 15 16 1 0 0 0 0
1451 15 17 1 0 0 0 0
1452 15 18 2 0 0 0 0
1453 13 19 1 0 0 0 0
1454 19 20 1 1 0 0 0
1455 20 21 1 0 0 0 0
1456 21 22 1 0 0 0 0
1457 21 23 1 0 0 0 0
1458 21 24 2 0 0 0 0
1459 19 25 1 0 0 0 0
1460 25 26 1 6 0 0 0
1461 26 27 1 0 0 0 0
1462 27 28 1 0 0 0 0
1463 27 29 1 0 0 0 0
1464 27 30 2 0 0 0 0
1465 25 31 1 0 0 0 0
1466 6 31 1 0 0 0 0
1467 31 32 1 6 0 0 0
1468 32 33 1 0 0 0 0
1469 33 34 1 0 0 0 0
1470 33 35 1 0 0 0 0
1471 33 36 2 0 0 0 0
1472 M END
1473 > <Name>
1474 Phytic acid
1475
1476 > <MolecularFormula>
1477 C6H18O24P6
1478
1479 > <MolecularWeight>
1480 660.04
1481
1482 > <ExactMass>
1483 659.8614
1484
1485 > <HeavyAtoms>
1486 36
1487
1488 > <Rings>
1489 1
1490
1491 > <AromaticRings>
1492 0
1493
1494 > <MolecularVolume>
1495 429.94
1496
1497 > <RotatableBonds>
1498 12
1499
1500 > <HydrogenBondDonors>
1501 12
1502
1503 > <HydrogenBondAcceptors>
1504 24
1505
1506 > <SLogP>
1507 0.63
1508
1509 > <SMR>
1510 102.93
1511
1512 > <TPSA>
1513 400.56
1514
1515 > <Fsp3Carbons>
1516 1.00
1517
1518 > <Sp3Carbons>
1519 6
1520
1521 > <MolecularComplexity>
1522 28
1523
1524 $$$$
1525 Lubiprostone
1526 NPC 12051113412D
1527
1528 29 30 0 0 0 0 999 V2000
1529 -1.5546 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1530 -0.9415 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1531 -0.1569 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1532 0.4562 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1533 1.2408 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1534 1.8540 -2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1535 2.6386 -2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1536 -2.3249 -1.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1537 -1.4255 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1538 4.4711 -3.3131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1539 4.0586 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1540 4.4711 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1541 5.2961 -1.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1542 5.7087 -2.5986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1543 5.2961 -3.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1544 3.2516 -2.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1545 3.1655 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1546 3.9191 -3.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1547 2.4509 -4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1548 6.3407 -3.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1549 6.3407 -2.0683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1550 5.8104 -1.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1551 6.0925 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 5.5622 -0.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1553 5.8444 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 6.9726 -1.5380 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1555 6.8709 -2.7003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1556 3.5737 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1557 4.8067 -4.0668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1558 1 2 1 0 0 0 0
1559 2 3 1 0 0 0 0
1560 3 4 1 0 0 0 0
1561 4 5 1 0 0 0 0
1562 5 6 1 0 0 0 0
1563 6 7 1 0 0 0 0
1564 1 8 1 0 0 0 0
1565 1 9 2 0 0 0 0
1566 10 11 1 0 0 0 0
1567 11 12 1 0 0 0 0
1568 12 13 1 0 0 0 0
1569 13 14 1 0 0 0 0
1570 14 15 1 0 0 0 0
1571 10 15 1 0 0 0 0
1572 16 17 1 0 0 0 0
1573 17 18 1 0 0 0 0
1574 10 18 1 0 0 0 0
1575 11 16 1 0 0 0 0
1576 17 19 2 0 0 0 0
1577 14 20 1 1 0 0 0
1578 21 22 1 0 0 0 0
1579 22 23 1 0 0 0 0
1580 23 24 1 0 0 0 0
1581 24 25 1 0 0 0 0
1582 21 26 1 0 0 0 0
1583 21 27 1 0 0 0 0
1584 14 21 1 6 0 0 0
1585 16 7 1 6 0 0 0
1586 11 28 1 6 0 0 0
1587 10 29 1 1 0 0 0
1588 M END
1589 > <Name>
1590 Lubiprostone
1591
1592 > <MolecularFormula>
1593 C20H32F2O5
1594
1595 > <MolecularWeight>
1596 390.46
1597
1598 > <ExactMass>
1599 390.2218
1600
1601 > <HeavyAtoms>
1602 27
1603
1604 > <Rings>
1605 2
1606
1607 > <AromaticRings>
1608 0
1609
1610 > <MolecularVolume>
1611 380.65
1612
1613 > <RotatableBonds>
1614 11
1615
1616 > <HydrogenBondDonors>
1617 2
1618
1619 > <HydrogenBondAcceptors>
1620 5
1621
1622 > <SLogP>
1623 5.17
1624
1625 > <SMR>
1626 97.01
1627
1628 > <TPSA>
1629 85.90
1630
1631 > <Fsp3Carbons>
1632 0.90
1633
1634 > <Sp3Carbons>
1635 18
1636
1637 > <MolecularComplexity>
1638 45
1639
1640 $$$$
1641 Fluperolone acetate
1642 NPC 12051113412D
1643
1644 33 36 0 0 0 0 999 V2000
1645 -1.9304 -3.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1646 -1.9304 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1647 -1.2177 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1648 -1.2177 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1649 -0.5055 -3.4937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1650 -0.5045 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1651 0.2072 -4.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1652 0.9219 -4.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1653 0.2051 -3.0777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1654 0.9166 -3.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1655 0.9244 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1656 0.2059 -2.2556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1657 1.6362 -2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1658 1.6256 -3.0847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1659 2.4241 -2.0153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1660 -2.6472 -4.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1661 2.5982 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1662 1.9871 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1663 1.1986 -0.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1664 3.3843 -0.9514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1665 -0.5129 -2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1666 0.9087 -2.6681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1667 -0.5129 -1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1668 1.6301 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1669 0.2002 -3.9024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1670 1.6176 -3.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1671 2.1611 0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1672 3.2103 -1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1673 1.5498 0.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1674 0.7616 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1675 1.7238 1.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1676 2.4069 -3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1677 2.9000 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1678 6 7 1 0 0 0 0
1679 7 8 1 0 0 0 0
1680 2 16 2 0 0 0 0
1681 8 10 1 0 0 0 0
1682 15 17 1 1 0 0 0
1683 9 10 1 0 0 0 0
1684 17 18 1 0 0 0 0
1685 3 6 2 0 0 0 0
1686 18 19 1 1 0 0 0
1687 5 4 1 0 0 0 0
1688 17 20 2 0 0 0 0
1689 5 6 1 0 0 0 0
1690 5 21 1 1 0 0 0
1691 10 22 1 1 0 0 0
1692 9 12 1 0 0 0 0
1693 12 23 1 1 0 0 0
1694 10 14 1 0 0 0 0
1695 13 24 1 1 0 0 0
1696 13 11 1 0 0 0 0
1697 9 25 1 6 0 0 0
1698 11 12 1 0 0 0 0
1699 14 26 1 6 0 0 0
1700 18 27 1 0 0 0 0
1701 1 2 1 0 0 0 0
1702 15 28 1 6 0 0 0
1703 1 4 2 0 0 0 0
1704 27 29 1 0 0 0 0
1705 2 3 1 0 0 0 0
1706 29 30 1 0 0 0 0
1707 5 9 1 0 0 0 0
1708 29 31 2 0 0 0 0
1709 14 32 1 0 0 0 0
1710 13 14 1 0 0 0 0
1711 15 13 1 0 0 0 0
1712 32 33 1 0 0 0 0
1713 15 33 1 0 0 0 0
1714 M END
1715 > <Name>
1716 Fluperolone acetate
1717
1718 > <MolecularFormula>
1719 C24H31FO6
1720
1721 > <MolecularWeight>
1722 434.50
1723
1724 > <ExactMass>
1725 434.2105
1726
1727 > <HeavyAtoms>
1728 31
1729
1730 > <Rings>
1731 4
1732
1733 > <AromaticRings>
1734 0
1735
1736 > <MolecularVolume>
1737 419.93
1738
1739 > <RotatableBonds>
1740 4
1741
1742 > <HydrogenBondDonors>
1743 2
1744
1745 > <HydrogenBondAcceptors>
1746 6
1747
1748 > <SLogP>
1749 3.75
1750
1751 > <SMR>
1752 111.59
1753
1754 > <TPSA>
1755 100.90
1756
1757 > <Fsp3Carbons>
1758 0.71
1759
1760 > <Sp3Carbons>
1761 17
1762
1763 > <MolecularComplexity>
1764 48
1765
1766 $$$$
1767 Oxytetracycline
1768 NPC 12051113412D
1769
1770 33 36 0 0 1 0 999 V2000
1771 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1772 2.8579 -4.9500 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
1773 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1774 2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1775 3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1776 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1777 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1778 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1779 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1780 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1781 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1782 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1783 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1784 7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1785 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1786 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1787 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1788 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1789 5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1790 6.1031 -4.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1791 5.3285 -4.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1792 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1793 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1794 3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1795 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1796 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1797 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1798 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1799 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1800 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1801 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1802 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1803 1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1804 1 2 1 0 0 0 0
1805 2 3 1 0 0 0 0
1806 4 2 1 6 0 0 0
1807 4 5 1 0 0 0 0
1808 5 6 1 0 0 0 0
1809 6 7 1 6 0 0 0
1810 6 8 1 0 0 0 0
1811 8 9 1 1 0 0 0
1812 9 10 1 0 0 0 0
1813 10 11 2 0 0 0 0
1814 10 12 1 0 0 0 0
1815 12 13 2 0 0 0 0
1816 13 14 1 0 0 0 0
1817 13 15 1 0 0 0 0
1818 15 16 2 0 0 0 0
1819 16 17 1 0 0 0 0
1820 17 18 2 0 0 0 0
1821 12 18 1 0 0 0 0
1822 18 19 1 0 0 0 0
1823 8 19 1 0 0 0 0
1824 19 20 1 6 0 0 0
1825 19 21 1 1 0 0 0
1826 9 22 2 0 0 0 0
1827 22 23 1 0 0 0 0
1828 22 24 1 0 0 0 0
1829 5 24 1 1 0 0 0
1830 24 25 1 6 0 0 0
1831 24 26 1 0 0 0 0
1832 26 27 2 0 0 0 0
1833 26 28 1 0 0 0 0
1834 28 29 1 0 0 0 0
1835 29 30 1 0 0 0 0
1836 29 31 2 0 0 0 0
1837 28 32 2 0 0 0 0
1838 4 32 1 0 0 0 0
1839 32 33 1 0 0 0 0
1840 M END
1841 > <Name>
1842 Oxytetracycline
1843
1844 > <MolecularFormula>
1845 C22H24N2O9
1846
1847 > <MolecularWeight>
1848 460.43
1849
1850 > <ExactMass>
1851 460.1482
1852
1853 > <HeavyAtoms>
1854 33
1855
1856 > <Rings>
1857 4
1858
1859 > <AromaticRings>
1860 1
1861
1862 > <MolecularVolume>
1863 408.81
1864
1865 > <RotatableBonds>
1866 2
1867
1868 > <HydrogenBondDonors>
1869 7
1870
1871 > <HydrogenBondAcceptors>
1872 11
1873
1874 > <SLogP>
1875 -0.38
1876
1877 > <SMR>
1878 112.47
1879
1880 > <TPSA>
1881 201.85
1882
1883 > <Fsp3Carbons>
1884 0.41
1885
1886 > <Sp3Carbons>
1887 9
1888
1889 > <MolecularComplexity>
1890 60
1891
1892 $$$$
1893 Suloctidil
1894 NPC 12051113412D
1895
1896 23 23 0 0 0 0 999 V2000
1897 1.5731 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1898 1.5982 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1899 2.2748 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1900 0.8465 -0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1901 2.3249 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1902 3.0014 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1903 0.1449 -0.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1904 0.8214 -1.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1905 3.0265 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1906 -0.5818 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1907 0.1699 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1908 3.7532 0.7829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1909 -1.2834 -0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1910 3.7783 1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1911 -2.0101 -0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1912 3.0767 2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1913 4.5050 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1914 -2.7117 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1915 -3.4384 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1916 -4.1400 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1917 -4.8667 -0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1918 -5.5682 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1919 -6.2949 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1920 1 2 2 0 0 0 0
1921 1 3 1 0 0 0 0
1922 1 4 1 0 0 0 0
1923 2 5 1 0 0 0 0
1924 3 6 2 0 0 0 0
1925 4 7 1 0 0 0 0
1926 4 8 1 6 0 0 0
1927 5 9 2 0 0 0 0
1928 7 10 1 0 0 0 0
1929 7 11 1 6 0 0 0
1930 9 12 1 0 0 0 0
1931 10 13 1 0 0 0 0
1932 12 14 1 0 0 0 0
1933 13 15 1 0 0 0 0
1934 14 16 1 0 0 0 0
1935 14 17 1 0 0 0 0
1936 15 18 1 0 0 0 0
1937 18 19 1 0 0 0 0
1938 19 20 1 0 0 0 0
1939 20 21 1 0 0 0 0
1940 21 22 1 0 0 0 0
1941 22 23 1 0 0 0 0
1942 6 9 1 0 0 0 0
1943 M END
1944 > <Name>
1945 Suloctidil
1946
1947 > <MolecularFormula>
1948 C20H35NOS
1949
1950 > <MolecularWeight>
1951 337.56
1952
1953 > <ExactMass>
1954 337.2439
1955
1956 > <HeavyAtoms>
1957 23
1958
1959 > <Rings>
1960 1
1961
1962 > <AromaticRings>
1963 1
1964
1965 > <MolecularVolume>
1966 361.68
1967
1968 > <RotatableBonds>
1969 12
1970
1971 > <HydrogenBondDonors>
1972 2
1973
1974 > <HydrogenBondAcceptors>
1975 2
1976
1977 > <SLogP>
1978 6.42
1979
1980 > <SMR>
1981 104.75
1982
1983 > <TPSA>
1984 32.26
1985
1986 > <Fsp3Carbons>
1987 0.70
1988
1989 > <Sp3Carbons>
1990 14
1991
1992 > <MolecularComplexity>
1993 50
1994
1995 $$$$
1996 Hetacillin
1997 NPC 12051113412D
1998
1999 28 31 0 0 0 0 999 V2000
2000 -0.5375 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2001 -0.5375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2002 -1.5034 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2003 -2.3283 -1.0563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2004 -2.5810 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2005 -1.9091 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2006 -1.2466 -1.8347 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
2007 -1.0958 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2008 -2.7458 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2009 -2.3291 0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2010 -2.7459 1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2011 -3.5780 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2012 -3.9917 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2013 -3.5725 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2014 -2.3292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2015 -1.5042 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2016 -1.1250 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2017 0.2875 -2.2458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2018 0.2875 -3.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2019 1.0721 -3.3257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2020 1.5570 -2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2021 2.3173 -2.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2022 2.3338 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2023 0.2833 -1.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2024 1.4066 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2025 2.2282 -4.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2026 0.9213 -4.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2027 1.0721 -1.9909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2028 12 13 1 0 0 0 0
2029 4 5 1 0 0 0 0
2030 13 14 2 0 0 0 0
2031 14 9 1 0 0 0 0
2032 5 6 1 0 0 0 0
2033 6 15 1 0 0 0 0
2034 6 7 1 0 0 0 0
2035 6 16 1 0 0 0 0
2036 7 3 1 0 0 0 0
2037 2 17 2 0 0 0 0
2038 3 4 1 0 0 0 0
2039 3 8 2 0 0 0 0
2040 7 1 1 1 0 0 0
2041 1 2 1 0 0 0 0
2042 4 9 1 6 0 0 0
2043 21 22 1 0 0 0 0
2044 9 10 2 0 0 0 0
2045 21 23 1 0 0 0 0
2046 18 24 1 6 0 0 0
2047 10 11 1 0 0 0 0
2048 20 25 1 6 0 0 0
2049 2 19 1 0 0 0 0
2050 25 26 1 0 0 0 0
2051 11 12 2 0 0 0 0
2052 25 27 2 0 0 0 0
2053 18 1 1 0 0 0 0
2054 19 20 1 0 0 0 0
2055 18 19 1 0 0 0 0
2056 28 18 1 0 0 0 0
2057 20 21 1 0 0 0 0
2058 28 21 1 0 0 0 0
2059 M END
2060 > <Name>
2061 Hetacillin
2062
2063 > <MolecularFormula>
2064 C19H23N3O4S
2065
2066 > <MolecularWeight>
2067 389.47
2068
2069 > <ExactMass>
2070 389.1409
2071
2072 > <HeavyAtoms>
2073 27
2074
2075 > <Rings>
2076 4
2077
2078 > <AromaticRings>
2079 1
2080
2081 > <MolecularVolume>
2082 347.75
2083
2084 > <RotatableBonds>
2085 3
2086
2087 > <HydrogenBondDonors>
2088 2
2089
2090 > <HydrogenBondAcceptors>
2091 7
2092
2093 > <SLogP>
2094 2.84
2095
2096 > <SMR>
2097 103.32
2098
2099 > <TPSA>
2100 89.95
2101
2102 > <Fsp3Carbons>
2103 0.53
2104
2105 > <Sp3Carbons>
2106 10
2107
2108 > <MolecularComplexity>
2109 64
2110
2111 $$$$
2112 Levopropoxyphene
2113 NPC 12051113412D
2114
2115 25 26 0 0 0 0 999 V2000
2116 0.6250 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2117 -0.0895 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2118 -0.0895 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2119 0.6250 -11.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2120 1.3395 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2121 1.3395 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2122 2.0539 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2123 2.7684 -9.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2124 3.4829 -9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2125 3.4829 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2126 4.1973 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2127 4.9118 -9.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2128 4.9118 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2129 5.6263 -9.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2130 2.4962 -10.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2131 3.0383 -10.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2132 1.6901 -10.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2133 1.4390 -11.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2134 1.9941 -12.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2135 2.8002 -12.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2136 3.0512 -11.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2137 3.8351 -10.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2138 4.0487 -11.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2139 4.4185 -10.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2140 4.8456 -11.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2141 1 2 1 0 0 0 0
2142 2 3 2 0 0 0 0
2143 3 4 1 0 0 0 0
2144 4 5 2 0 0 0 0
2145 5 6 1 0 0 0 0
2146 1 6 2 0 0 0 0
2147 6 7 1 0 0 0 0
2148 7 8 1 0 0 0 0
2149 8 9 1 0 0 0 0
2150 9 10 1 1 0 0 0
2151 9 11 1 0 0 0 0
2152 11 12 1 0 0 0 0
2153 12 13 1 0 0 0 0
2154 12 14 1 0 0 0 0
2155 8 15 1 1 0 0 0
2156 8 16 1 6 0 0 0
2157 15 17 1 0 0 0 0
2158 15 21 2 0 0 0 0
2159 17 18 2 0 0 0 0
2160 18 19 1 0 0 0 0
2161 19 20 2 0 0 0 0
2162 20 21 1 0 0 0 0
2163 16 22 1 0 0 0 0
2164 22 23 1 0 0 0 0
2165 22 24 2 0 0 0 0
2166 23 25 1 0 0 0 0
2167 M END
2168 > <Name>
2169 Levopropoxyphene
2170
2171 > <MolecularFormula>
2172 C22H29NO2
2173
2174 > <MolecularWeight>
2175 339.47
2176
2177 > <ExactMass>
2178 339.2198
2179
2180 > <HeavyAtoms>
2181 25
2182
2183 > <Rings>
2184 2
2185
2186 > <AromaticRings>
2187 2
2188
2189 > <MolecularVolume>
2190 352.74
2191
2192 > <RotatableBonds>
2193 9
2194
2195 > <HydrogenBondDonors>
2196 0
2197
2198 > <HydrogenBondAcceptors>
2199 3
2200
2201 > <SLogP>
2202 4.56
2203
2204 > <SMR>
2205 102.86
2206
2207 > <TPSA>
2208 29.54
2209
2210 > <Fsp3Carbons>
2211 0.41
2212
2213 > <Sp3Carbons>
2214 9
2215
2216 > <MolecularComplexity>
2217 49
2218
2219 $$$$
2220 Quinidine
2221 NPC 12051113412D
2222
2223 26 29 0 0 0 0 999 V2000
2224 0.3731 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2225 1.1410 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2226 0.3539 -5.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2227 -0.3174 -4.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2228 1.1024 -3.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2229 1.7893 -4.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2230 -0.3599 -5.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2231 1.0408 -5.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2232 -1.0314 -4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2233 2.1213 -2.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2234 0.2497 -2.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2235 1.7701 -5.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2236 -1.0545 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2237 -1.8031 -4.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2238 3.2209 -2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2239 2.5187 -1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2240 -2.5826 -4.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2241 3.1747 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2242 4.3747 -2.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2243 3.7341 -1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2244 3.7573 -0.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2245 4.6719 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2246 3.1129 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2247 2.3296 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2248 2.7964 -3.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2249 4.5753 0.0097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2250 1 2 2 0 0 0 0
2251 1 3 1 0 0 0 0
2252 1 4 1 0 0 0 0
2253 2 5 1 0 0 0 0
2254 2 6 1 0 0 0 0
2255 3 7 1 0 0 0 0
2256 3 8 2 0 0 0 0
2257 4 9 2 0 0 0 0
2258 5 10 1 0 0 0 0
2259 5 11 1 6 0 0 0
2260 6 12 2 0 0 0 0
2261 7 13 2 0 0 0 0
2262 9 14 1 0 0 0 0
2263 10 15 1 0 0 0 0
2264 10 16 1 0 0 0 0
2265 14 17 1 0 0 0 0
2266 15 18 1 0 0 0 0
2267 15 19 1 0 0 0 0
2268 16 20 1 0 0 0 0
2269 18 21 1 0 0 0 0
2270 19 22 1 0 0 0 0
2271 21 23 1 0 0 0 0
2272 23 24 2 0 0 0 0
2273 8 12 1 0 0 0 0
2274 9 13 1 0 0 0 0
2275 20 21 1 0 0 0 0
2276 20 22 1 0 0 0 0
2277 10 25 1 6 0 0 0
2278 21 26 1 1 0 0 0
2279 M END
2280 > <Name>
2281 Quinidine
2282
2283 > <MolecularFormula>
2284 C20H24N2O2
2285
2286 > <MolecularWeight>
2287 324.42
2288
2289 > <ExactMass>
2290 324.1838
2291
2292 > <HeavyAtoms>
2293 24
2294
2295 > <Rings>
2296 5
2297
2298 > <AromaticRings>
2299 2
2300
2301 > <MolecularVolume>
2302 303.26
2303
2304 > <RotatableBonds>
2305 4
2306
2307 > <HydrogenBondDonors>
2308 1
2309
2310 > <HydrogenBondAcceptors>
2311 4
2312
2313 > <SLogP>
2314 4.03
2315
2316 > <SMR>
2317 96.52
2318
2319 > <TPSA>
2320 45.59
2321
2322 > <Fsp3Carbons>
2323 0.45
2324
2325 > <Sp3Carbons>
2326 9
2327
2328 > <MolecularComplexity>
2329 59
2330
2331 $$$$
2332 Levomethadyl acetate
2333 NPC 12051113412D
2334
2335 26 27 0 0 1 0 999 V2000
2336 13.0224 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2337 13.0224 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2338 13.7338 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2339 14.4452 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2340 14.4452 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2341 13.7338 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2342 15.8676 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2343 15.8676 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2344 15.1562 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2345 16.5372 -14.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2346 17.2482 -13.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2347 17.2482 -13.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2348 16.5372 -12.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2349 15.5606 -11.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2350 16.5391 -11.5791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2351 14.5085 -11.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2352 17.0669 -12.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2353 16.7871 -10.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2354 17.5505 -10.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2355 16.1917 -10.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2356 14.7440 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2357 13.7051 -11.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2358 13.1898 -11.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2359 14.1886 -10.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2360 12.3791 -11.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2361 13.4617 -10.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2362 1 2 2 0 0 0 0
2363 2 3 1 0 0 0 0
2364 3 4 2 0 0 0 0
2365 4 5 1 0 0 0 0
2366 5 6 2 0 0 0 0
2367 1 6 1 0 0 0 0
2368 7 8 1 0 0 0 0
2369 8 9 1 0 0 0 0
2370 5 9 1 0 0 0 0
2371 7 10 2 0 0 0 0
2372 10 11 1 0 0 0 0
2373 11 12 2 0 0 0 0
2374 12 13 1 0 0 0 0
2375 8 13 2 0 0 0 0
2376 9 14 1 0 0 0 0
2377 14 15 1 0 0 0 0
2378 9 16 1 0 0 0 0
2379 15 17 1 1 0 0 0
2380 15 18 1 0 0 0 0
2381 18 19 1 0 0 0 0
2382 18 20 1 0 0 0 0
2383 16 21 1 0 0 0 0
2384 16 22 1 1 0 0 0
2385 22 23 1 0 0 0 0
2386 21 24 1 0 0 0 0
2387 23 25 1 0 0 0 0
2388 23 26 2 0 0 0 0
2389 M END
2390 > <Name>
2391 Levomethadyl acetate
2392
2393 > <MolecularFormula>
2394 C23H31NO2
2395
2396 > <MolecularWeight>
2397 353.50
2398
2399 > <ExactMass>
2400 353.2355
2401
2402 > <HeavyAtoms>
2403 26
2404
2405 > <Rings>
2406 2
2407
2408 > <AromaticRings>
2409 2
2410
2411 > <MolecularVolume>
2412 370.04
2413
2414 > <RotatableBonds>
2415 9
2416
2417 > <HydrogenBondDonors>
2418 0
2419
2420 > <HydrogenBondAcceptors>
2421 3
2422
2423 > <SLogP>
2424 5.23
2425
2426 > <SMR>
2427 108.30
2428
2429 > <TPSA>
2430 29.54
2431
2432 > <Fsp3Carbons>
2433 0.43
2434
2435 > <Sp3Carbons>
2436 10
2437
2438 > <MolecularComplexity>
2439 48
2440
2441 $$$$
2442 Talampicillin
2443 NPC 12051113412D
2444
2445 34 38 0 0 1 0 999 V2000
2446 1.8375 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2447 1.0493 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2448 1.8375 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2449 0.5644 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2450 -0.2202 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2451 -1.0452 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2452 -1.6286 1.2784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2453 -1.4151 2.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2454 -0.6182 2.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2455 -1.9984 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2456 -2.7953 2.4452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2457 -1.7849 3.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2458 -0.9880 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2459 -0.7745 4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2460 -1.3578 5.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2461 -2.1547 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2462 -2.3683 4.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2463 -1.0452 -0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2464 -1.6286 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2465 -0.2202 -0.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2466 0.5644 -0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2467 0.8193 -1.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2468 1.6263 -1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2469 0.2673 -1.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2470 0.5222 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2471 0.0373 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2472 0.5222 -3.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2473 0.2673 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2474 1.3069 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2475 2.0213 -4.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2476 2.7358 -3.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2477 2.7358 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2478 2.0213 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2479 1.3069 -2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2480 1 2 1 0 0 0 0
2481 2 3 1 0 0 0 0
2482 2 4 1 0 0 0 0
2483 5 4 1 6 0 0 0
2484 5 6 1 0 0 0 0
2485 6 7 1 6 0 0 0
2486 7 8 1 0 0 0 0
2487 8 9 2 0 0 0 0
2488 8 10 1 0 0 0 0
2489 10 11 1 6 0 0 0
2490 10 12 1 0 0 0 0
2491 12 13 1 0 0 0 0
2492 13 14 2 0 0 0 0
2493 14 15 1 0 0 0 0
2494 15 16 2 0 0 0 0
2495 16 17 1 0 0 0 0
2496 12 17 2 0 0 0 0
2497 6 18 1 0 0 0 0
2498 18 19 2 0 0 0 0
2499 18 20 1 0 0 0 0
2500 5 20 1 0 0 0 0
2501 20 21 1 0 0 0 0
2502 2 21 1 0 0 0 0
2503 21 22 1 6 0 0 0
2504 22 23 2 0 0 0 0
2505 22 24 1 0 0 0 0
2506 24 25 1 0 0 0 0
2507 25 26 1 0 0 0 0
2508 26 27 1 0 0 0 0
2509 27 28 2 0 0 0 0
2510 27 29 1 0 0 0 0
2511 29 30 1 0 0 0 0
2512 30 31 2 0 0 0 0
2513 31 32 1 0 0 0 0
2514 32 33 2 0 0 0 0
2515 33 34 1 0 0 0 0
2516 25 34 1 0 0 0 0
2517 29 34 2 0 0 0 0
2518 M END
2519 > <Name>
2520 Talampicillin
2521
2522 > <MolecularFormula>
2523 C24H23N3O6S
2524
2525 > <MolecularWeight>
2526 481.52
2527
2528 > <ExactMass>
2529 481.1308
2530
2531 > <HeavyAtoms>
2532 34
2533
2534 > <Rings>
2535 5
2536
2537 > <AromaticRings>
2538 2
2539
2540 > <MolecularVolume>
2541 418.01
2542
2543 > <RotatableBonds>
2544 6
2545
2546 > <HydrogenBondDonors>
2547 2
2548
2549 > <HydrogenBondAcceptors>
2550 9
2551
2552 > <SLogP>
2553 2.79
2554
2555 > <SMR>
2556 124.13
2557
2558 > <TPSA>
2559 130.10
2560
2561 > <Fsp3Carbons>
2562 0.33
2563
2564 > <Sp3Carbons>
2565 8
2566
2567 > <MolecularComplexity>
2568 62
2569
2570 $$$$
2571 Fusidic acid
2572 NPC 12051113412D
2573
2574 37 40 0 0 1 0 999 V2000
2575 2.5226 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2576 2.5226 -2.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2577 3.2370 -1.9991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2578 3.9515 -2.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2579 3.2370 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2580 2.5226 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2581 1.8081 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2582 1.8081 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2583 1.8081 -1.9991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2584 1.0936 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2585 0.3791 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2586 0.3791 -1.1741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2587 -0.0334 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2588 1.0936 -0.7616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2589 1.0936 0.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2590 1.8081 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2591 0.3791 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2592 -0.3353 0.0634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2593 -1.1200 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2594 -1.6049 -0.3491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2595 -1.1200 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2596 -0.3353 -0.7616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2597 -0.2766 -1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2598 -2.4299 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2599 -2.8424 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2600 -2.1279 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2601 -3.6674 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2602 -1.3749 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2603 -0.8229 1.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2604 -1.0778 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2605 -0.5258 3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2606 -0.7807 3.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2607 -1.5877 4.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2608 -0.2287 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2609 -2.1819 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2610 -2.4368 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2611 -2.7339 0.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2612 2 1 1 6 0 0 0
2613 2 3 1 0 0 0 0
2614 3 4 1 6 0 0 0
2615 3 5 1 0 0 0 0
2616 5 6 1 0 0 0 0
2617 7 6 1 0 0 0 0
2618 7 8 1 6 0 0 0
2619 7 9 1 0 0 0 0
2620 9 2 1 0 0 0 0
2621 9 10 1 1 0 0 0
2622 10 11 1 0 0 0 0
2623 12 11 1 0 0 0 0
2624 12 13 1 1 0 0 0
2625 14 12 1 1 0 0 0
2626 14 7 1 0 0 0 0
2627 14 15 1 0 0 0 0
2628 15 16 1 6 0 0 0
2629 15 17 1 0 0 0 0
2630 18 17 1 1 0 0 0
2631 18 19 1 0 0 0 0
2632 20 19 1 0 0 0 0
2633 20 21 1 0 0 0 0
2634 22 21 1 0 0 0 0
2635 12 22 1 0 0 0 0
2636 22 18 1 0 0 0 0
2637 22 23 1 6 0 0 0
2638 20 24 1 6 0 0 0
2639 24 25 1 0 0 0 0
2640 25 26 1 0 0 0 0
2641 25 27 2 0 0 0 0
2642 19 28 2 0 0 0 0
2643 28 29 1 0 0 0 0
2644 29 30 1 0 0 0 0
2645 30 31 1 0 0 0 0
2646 31 32 2 0 0 0 0
2647 32 33 1 0 0 0 0
2648 32 34 1 0 0 0 0
2649 28 35 1 0 0 0 0
2650 35 36 1 0 0 0 0
2651 35 37 2 0 0 0 0
2652 M END
2653 > <Name>
2654 Fusidic acid
2655
2656 > <MolecularFormula>
2657 C31H48O6
2658
2659 > <MolecularWeight>
2660 516.71
2661
2662 > <ExactMass>
2663 516.3451
2664
2665 > <HeavyAtoms>
2666 37
2667
2668 > <Rings>
2669 4
2670
2671 > <AromaticRings>
2672 0
2673
2674 > <MolecularVolume>
2675 537.60
2676
2677 > <RotatableBonds>
2678 6
2679
2680 > <HydrogenBondDonors>
2681 3
2682
2683 > <HydrogenBondAcceptors>
2684 6
2685
2686 > <SLogP>
2687 6.53
2688
2689 > <SMR>
2690 144.09
2691
2692 > <TPSA>
2693 104.06
2694
2695 > <Fsp3Carbons>
2696 0.81
2697
2698 > <Sp3Carbons>
2699 25
2700
2701 > <MolecularComplexity>
2702 42
2703
2704 $$$$
2705 Metoserpate
2706 NPC 12051113412D
2707
2708 34 38 0 0 1 0 999 V2000
2709 -3.4918 -7.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2710 -3.9820 -7.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2711 -3.6525 -8.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2712 -2.8327 -8.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2713 -2.3425 -8.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2714 -2.6721 -7.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2715 -1.5213 -8.0677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2716 -1.3434 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2717 -2.0546 -6.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2718 -1.3303 -5.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2719 -2.0480 -6.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2720 -0.6257 -6.8553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2721 -0.6192 -6.0303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2722 0.0855 -7.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2723 0.8032 -6.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2724 0.0986 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2725 0.8098 -6.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2726 1.5144 -7.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2727 2.2321 -6.8780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2728 2.2387 -6.0530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2729 1.5275 -5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2730 -4.1427 -9.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2731 -4.9624 -9.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2732 -0.6257 -7.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2733 0.8098 -5.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2734 0.8032 -7.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2735 1.5079 -8.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2736 2.2190 -8.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2737 0.7901 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2738 2.9433 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2739 2.9564 -5.6462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2740 2.9629 -4.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2741 2.9368 -8.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2742 2.2125 -9.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2743 1 2 1 0 0 0 0
2744 2 3 2 0 0 0 0
2745 3 4 1 0 0 0 0
2746 4 5 2 0 0 0 0
2747 1 6 2 0 0 0 0
2748 7 5 1 0 0 0 0
2749 6 5 1 0 0 0 0
2750 9 6 1 0 0 0 0
2751 7 8 1 0 0 0 0
2752 11 9 1 0 0 0 0
2753 9 8 2 0 0 0 0
2754 8 12 1 0 0 0 0
2755 10 11 1 0 0 0 0
2756 10 13 1 0 0 0 0
2757 12 14 1 0 0 0 0
2758 14 15 1 0 0 0 0
2759 17 16 1 0 0 0 0
2760 13 16 1 0 0 0 0
2761 13 12 1 0 0 0 0
2762 15 18 1 0 0 0 0
2763 18 19 1 0 0 0 0
2764 19 20 1 0 0 0 0
2765 20 21 1 0 0 0 0
2766 17 21 1 0 0 0 0
2767 17 15 1 0 0 0 0
2768 3 22 1 0 0 0 0
2769 22 23 1 0 0 0 0
2770 12 24 1 1 0 0 0
2771 17 25 1 6 0 0 0
2772 15 26 1 6 0 0 0
2773 18 27 1 1 0 0 0
2774 27 28 1 0 0 0 0
2775 27 29 2 0 0 0 0
2776 19 30 1 6 0 0 0
2777 20 31 1 6 0 0 0
2778 31 32 1 0 0 0 0
2779 30 33 1 0 0 0 0
2780 28 34 1 0 0 0 0
2781 M END
2782 > <Name>
2783 Metoserpate
2784
2785 > <MolecularFormula>
2786 C24H32N2O5
2787
2788 > <MolecularWeight>
2789 428.52
2790
2791 > <ExactMass>
2792 428.2311
2793
2794 > <HeavyAtoms>
2795 31
2796
2797 > <Rings>
2798 5
2799
2800 > <AromaticRings>
2801 1
2802
2803 > <MolecularVolume>
2804 403.81
2805
2806 > <RotatableBonds>
2807 5
2808
2809 > <HydrogenBondDonors>
2810 1
2811
2812 > <HydrogenBondAcceptors>
2813 7
2814
2815 > <SLogP>
2816 4.19
2817
2818 > <SMR>
2819 119.34
2820
2821 > <TPSA>
2822 69.26
2823
2824 > <Fsp3Carbons>
2825 0.62
2826
2827 > <Sp3Carbons>
2828 15
2829
2830 > <MolecularComplexity>
2831 67
2832
2833 $$$$
2834 Epitetracycline
2835 NPC 12051113412D
2836
2837 34 37 0 0 0 0 999 V2000
2838 -1.0353 -2.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2839 -1.0364 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2840 -0.3212 -3.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2841 -0.3230 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2842 0.3927 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2843 0.3915 -3.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2844 1.1048 -3.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2845 1.1071 -1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2846 1.8249 -2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2847 1.8214 -3.0720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2848 2.5318 -3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2849 2.5387 -1.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2850 3.2537 -2.2512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2851 3.2471 -3.0762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2852 3.9543 -3.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2853 3.9676 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2854 4.6794 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2855 4.6685 -3.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2856 5.3707 -3.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2857 6.0993 -2.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2858 5.3925 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2859 5.3857 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2860 3.9601 -1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2861 3.9476 -4.3145 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
2862 3.2723 -1.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2863 2.5344 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2864 1.1005 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2865 -0.3293 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2866 3.2295 -4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2867 4.6590 -4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2868 3.2390 -3.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2869 1.8133 -3.8935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2870 0.3877 -3.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2871 1.3173 -4.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2872 14 15 1 0 0 0 0
2873 15 18 1 0 0 0 0
2874 17 16 1 0 0 0 0
2875 17 18 2 0 0 0 0
2876 5 8 1 0 0 0 0
2877 6 7 1 0 0 0 0
2878 7 10 1 0 0 0 0
2879 9 8 1 0 0 0 0
2880 9 10 1 0 0 0 0
2881 17 21 1 0 0 0 0
2882 18 19 1 0 0 0 0
2883 20 21 1 0 0 0 0
2884 21 22 2 0 0 0 0
2885 5 4 2 0 0 0 0
2886 16 23 2 0 0 0 0
2887 4 1 1 0 0 0 0
2888 15 24 1 6 0 0 0
2889 5 6 1 0 0 0 0
2890 13 25 1 1 0 0 0
2891 9 12 2 0 0 0 0
2892 12 26 1 0 0 0 0
2893 10 11 1 0 0 0 0
2894 8 27 2 0 0 0 0
2895 11 14 1 0 0 0 0
2896 4 28 1 0 0 0 0
2897 13 12 1 0 0 0 0
2898 24 29 1 0 0 0 0
2899 13 14 1 0 0 0 0
2900 24 30 1 0 0 0 0
2901 1 2 2 0 0 0 0
2902 14 31 1 1 0 0 0
2903 10 32 1 1 0 0 0
2904 2 3 1 0 0 0 0
2905 7 33 1 1 0 0 0
2906 3 6 2 0 0 0 0
2907 7 34 1 0 0 0 0
2908 13 16 1 0 0 0 0
2909 M END
2910 > <Name>
2911 Epitetracycline
2912
2913 > <MolecularFormula>
2914 C22H24N2O8
2915
2916 > <MolecularWeight>
2917 444.43
2918
2919 > <ExactMass>
2920 444.1533
2921
2922 > <HeavyAtoms>
2923 32
2924
2925 > <Rings>
2926 4
2927
2928 > <AromaticRings>
2929 1
2930
2931 > <MolecularVolume>
2932 400.02
2933
2934 > <RotatableBonds>
2935 2
2936
2937 > <HydrogenBondDonors>
2938 6
2939
2940 > <HydrogenBondAcceptors>
2941 10
2942
2943 > <SLogP>
2944 0.36
2945
2946 > <SMR>
2947 110.56
2948
2949 > <TPSA>
2950 181.62
2951
2952 > <Fsp3Carbons>
2953 0.41
2954
2955 > <Sp3Carbons>
2956 9
2957
2958 > <MolecularComplexity>
2959 64
2960
2961 $$$$
2962 Quinidine
2963 NPC 12051113412D
2964
2965 25 28 0 0 0 0 999 V2000
2966 4.5928 -5.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2967 5.3087 -5.7629 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
2968 6.0235 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2969 6.0201 -4.5201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2970 5.3000 -4.1099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2971 4.5913 -4.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2972 2.4626 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2973 1.7462 -4.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2974 1.7496 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2975 2.4653 -5.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2976 3.1777 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2977 3.1785 -4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2978 3.8934 -4.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2979 3.8900 -3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2980 4.6031 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2981 5.3045 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2982 3.1698 -2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2983 2.4611 -3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2984 3.8854 -5.7575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2985 6.7315 -4.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2986 7.3405 -4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2987 3.8751 -4.9315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2988 5.5890 -4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2989 5.0967 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2990 3.8819 -6.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2991 4 20 1 1 0 0 0
2992 5 6 1 0 0 0 0
2993 20 21 2 0 0 0 0
2994 6 1 1 0 0 0 0
2995 1 22 1 6 0 0 0
2996 5 23 1 6 0 0 0
2997 23 24 1 0 0 0 0
2998 2 24 1 6 0 0 0
2999 2 1 1 0 0 0 0
3000 19 25 1 1 0 0 0
3001 2 3 1 0 0 0 0
3002 7 8 1 0 0 0 0
3003 8 9 2 0 0 0 0
3004 9 10 1 0 0 0 0
3005 10 11 2 0 0 0 0
3006 11 12 1 0 0 0 0
3007 12 7 1 0 0 0 0
3008 12 13 2 0 0 0 0
3009 13 14 1 0 0 0 0
3010 14 15 1 0 0 0 0
3011 15 16 1 0 0 0 0
3012 14 17 2 0 0 0 0
3013 17 18 1 0 0 0 0
3014 18 7 2 0 0 0 0
3015 3 4 1 0 0 0 0
3016 11 19 1 0 0 0 0
3017 19 1 1 0 0 0 0
3018 4 5 1 0 0 0 0
3019 M END
3020 > <Name>
3021 Quinidine
3022
3023 > <MolecularFormula>
3024 C20H24N2O2
3025
3026 > <MolecularWeight>
3027 324.42
3028
3029 > <ExactMass>
3030 324.1838
3031
3032 > <HeavyAtoms>
3033 24
3034
3035 > <Rings>
3036 5
3037
3038 > <AromaticRings>
3039 2
3040
3041 > <MolecularVolume>
3042 303.26
3043
3044 > <RotatableBonds>
3045 4
3046
3047 > <HydrogenBondDonors>
3048 1
3049
3050 > <HydrogenBondAcceptors>
3051 4
3052
3053 > <SLogP>
3054 4.03
3055
3056 > <SMR>
3057 96.52
3058
3059 > <TPSA>
3060 45.59
3061
3062 > <Fsp3Carbons>
3063 0.45
3064
3065 > <Sp3Carbons>
3066 9
3067
3068 > <MolecularComplexity>
3069 59
3070
3071 $$$$
3072 Boceprevir
3073 NPC 12051113412D
3074
3075 41 43 0 0 1 0 999 V2000
3076 0.4688 -8.4518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3077 1.1362 -7.9668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3078 0.8813 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3079 0.0562 -7.1823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3080 -0.1987 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3081 0.4687 -6.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3082 -0.2457 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3083 1.1832 -6.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3084 1.6349 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3085 -0.6974 -6.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3086 1.8495 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3087 2.5651 -7.9707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3088 3.2785 -8.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3089 3.9941 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3090 4.7074 -8.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3091 5.4230 -7.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3092 4.7052 -9.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3093 3.9963 -7.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3094 3.2763 -9.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3095 1.8473 -9.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3096 3.9899 -9.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3097 4.7710 -9.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3098 4.2551 -10.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3099 5.0363 -10.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3100 0.4687 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3101 1.1832 -9.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3102 -0.2457 -9.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3103 -0.9602 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3104 -1.6747 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3105 -2.3891 -9.2768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3106 -3.1036 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3107 -3.8181 -9.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3108 -3.5161 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3109 -2.6911 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3110 -1.6747 -10.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3111 0.1668 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3112 -0.6582 -10.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3113 0.9918 -10.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3114 -0.2457 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3115 0.5793 -11.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3116 1.7195 -7.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3117 1 2 1 0 0 0 0
3118 2 3 1 0 0 0 0
3119 4 5 1 0 0 0 0
3120 1 5 1 0 0 0 0
3121 6 4 1 0 0 0 0
3122 4 3 1 0 0 0 0
3123 3 6 1 0 0 0 0
3124 6 7 1 0 0 0 0
3125 6 8 1 0 0 0 0
3126 3 9 1 1 0 0 0
3127 4 10 1 1 0 0 0
3128 2 11 1 0 0 0 0
3129 11 12 1 0 0 0 0
3130 12 13 1 0 0 0 0
3131 13 14 1 0 0 0 0
3132 14 15 1 0 0 0 0
3133 15 16 1 0 0 0 0
3134 15 17 2 0 0 0 0
3135 14 18 2 0 0 0 0
3136 13 19 1 0 0 0 0
3137 11 20 2 0 0 0 0
3138 19 21 1 0 0 0 0
3139 22 21 1 0 0 0 0
3140 21 23 1 0 0 0 0
3141 23 24 1 0 0 0 0
3142 24 22 1 0 0 0 0
3143 1 25 1 0 0 0 0
3144 25 26 2 0 0 0 0
3145 25 27 1 0 0 0 0
3146 27 28 1 0 0 0 0
3147 28 29 1 0 0 0 0
3148 29 30 1 0 0 0 0
3149 30 31 1 0 0 0 0
3150 31 32 1 0 0 0 0
3151 31 33 1 0 0 0 0
3152 31 34 1 0 0 0 0
3153 29 35 2 0 0 0 0
3154 27 36 1 0 0 0 0
3155 27 37 1 1 0 0 0
3156 36 38 1 0 0 0 0
3157 36 39 1 0 0 0 0
3158 36 40 1 0 0 0 0
3159 2 41 1 6 0 0 0
3160 M END
3161 > <Name>
3162 Boceprevir
3163
3164 > <MolecularFormula>
3165 C27H45N5O5
3166
3167 > <MolecularWeight>
3168 519.68
3169
3170 > <ExactMass>
3171 519.3421
3172
3173 > <HeavyAtoms>
3174 37
3175
3176 > <Rings>
3177 3
3178
3179 > <AromaticRings>
3180 0
3181
3182 > <MolecularVolume>
3183 524.33
3184
3185 > <RotatableBonds>
3186 12
3187
3188 > <HydrogenBondDonors>
3189 4
3190
3191 > <HydrogenBondAcceptors>
3192 10
3193
3194 > <SLogP>
3195 3.14
3196
3197 > <SMR>
3198 141.55
3199
3200 > <TPSA>
3201 150.70
3202
3203 > <Fsp3Carbons>
3204 0.81
3205
3206 > <Sp3Carbons>
3207 22
3208
3209 > <MolecularComplexity>
3210 62
3211
3212 $$$$
3213 Amrubicin
3214 NPC 12051113412D
3215
3216 36 40 0 0 0 0 999 V2000
3217 2.1187 -5.5360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3218 2.3057 -4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3219 1.7437 -4.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3220 0.9455 -4.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3221 0.7381 -5.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3222 1.3247 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3223 -2.5321 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3224 -2.5333 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3225 -1.8139 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3226 -1.8157 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3227 -1.1041 -1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3228 -1.1048 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3229 -0.3892 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3230 -0.3918 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3231 0.3285 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3232 0.3268 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3233 1.0413 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3234 1.0406 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3235 1.7556 -1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3236 1.7592 -2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3237 2.4703 -2.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3238 3.1866 -2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3239 3.1873 -1.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3240 2.4715 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3241 3.7189 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3242 4.5277 -1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3243 3.8371 -2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3244 2.9184 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3245 1.9124 -3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3246 1.1235 -6.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3247 2.7037 -6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3248 3.4313 -0.3419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3249 1.0382 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3250 -0.3920 -0.5086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3251 -0.3920 -3.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3252 1.0186 -3.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3253 17 20 2 0 0 0 0
3254 8 9 1 0 0 0 0
3255 19 18 2 0 0 0 0
3256 18 15 1 0 0 0 0
3257 19 20 1 0 0 0 0
3258 9 12 2 0 0 0 0
3259 2 3 1 0 0 0 0
3260 11 10 2 0 0 0 0
3261 10 7 1 0 0 0 0
3262 11 12 1 0 0 0 0
3263 3 4 1 0 0 0 0
3264 19 24 1 0 0 0 0
3265 20 21 1 0 0 0 0
3266 21 22 1 0 0 0 0
3267 22 23 1 0 0 0 0
3268 23 24 1 0 0 0 0
3269 4 5 1 0 0 0 0
3270 23 25 1 1 0 0 0
3271 5 6 1 0 0 0 0
3272 25 26 1 0 0 0 0
3273 23 27 1 6 0 0 0
3274 11 14 1 0 0 0 0
3275 21 28 1 1 0 0 0
3276 12 13 1 0 0 0 0
3277 13 16 1 0 0 0 0
3278 6 30 1 6 0 0 0
3279 15 14 1 0 0 0 0
3280 1 31 1 6 0 0 0
3281 1 2 1 0 0 0 0
3282 25 32 2 0 0 0 0
3283 7 8 2 0 0 0 0
3284 18 33 1 0 0 0 0
3285 15 16 2 0 0 0 0
3286 14 34 2 0 0 0 0
3287 1 6 1 0 0 0 0
3288 13 35 2 0 0 0 0
3289 16 17 1 0 0 0 0
3290 17 36 1 0 0 0 0
3291 21 29 1 6 0 0 0
3292 3 29 1 1 0 0 0
3293 M END
3294 > <Name>
3295 Amrubicin
3296
3297 > <MolecularFormula>
3298 C25H25NO9
3299
3300 > <MolecularWeight>
3301 483.47
3302
3303 > <ExactMass>
3304 483.1529
3305
3306 > <HeavyAtoms>
3307 35
3308
3309 > <Rings>
3310 5
3311
3312 > <AromaticRings>
3313 2
3314
3315 > <MolecularVolume>
3316 423.81
3317
3318 > <RotatableBonds>
3319 3
3320
3321 > <HydrogenBondDonors>
3322 5
3323
3324 > <HydrogenBondAcceptors>
3325 10
3326
3327 > <SLogP>
3328 2.06
3329
3330 > <SMR>
3331 121.73
3332
3333 > <TPSA>
3334 178.68
3335
3336 > <Fsp3Carbons>
3337 0.40
3338
3339 > <Sp3Carbons>
3340 10
3341
3342 > <MolecularComplexity>
3343 62
3344
3345 $$$$
3346 Clentiazem
3347 NPC 12051113412D
3348
3349 30 32 0 0 1 0 999 V2000
3350 2.0818 3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3351 2.3832 3.2118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3352 1.8688 2.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3353 1.0531 2.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3354 0.5387 2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3355 0.8401 1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3356 1.6559 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3357 2.1702 1.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3358 0.3257 0.6317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3359 -0.4786 0.8153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3360 -1.1236 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3361 -1.8381 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3362 -2.5526 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3363 -3.2670 0.7134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3364 -2.5526 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3365 -1.8381 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3366 -1.1236 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3367 -0.4786 -1.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3368 -0.6622 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3369 -1.4505 -2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3370 -1.6341 -2.8903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3371 -1.0294 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3372 -2.4225 -3.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3373 0.3257 -0.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3374 0.8401 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3375 0.6837 -0.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3376 1.5087 -0.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3377 1.9212 -0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3378 1.5087 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3379 2.7462 -0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3380 1 2 1 0 0 0 0
3381 2 3 1 0 0 0 0
3382 3 4 1 0 0 0 0
3383 4 5 2 0 0 0 0
3384 5 6 1 0 0 0 0
3385 6 7 2 0 0 0 0
3386 7 8 1 0 0 0 0
3387 3 8 2 0 0 0 0
3388 9 6 1 1 0 0 0
3389 9 10 1 0 0 0 0
3390 10 11 1 0 0 0 0
3391 11 12 1 0 0 0 0
3392 12 13 2 0 0 0 0
3393 13 14 1 0 0 0 0
3394 13 15 1 0 0 0 0
3395 15 16 2 0 0 0 0
3396 16 17 1 0 0 0 0
3397 11 17 2 0 0 0 0
3398 17 18 1 0 0 0 0
3399 18 19 1 0 0 0 0
3400 19 20 1 0 0 0 0
3401 20 21 1 0 0 0 0
3402 21 22 1 0 0 0 0
3403 21 23 1 0 0 0 0
3404 18 24 1 0 0 0 0
3405 24 25 2 0 0 0 0
3406 24 26 1 0 0 0 0
3407 9 26 1 0 0 0 0
3408 26 27 1 1 0 0 0
3409 27 28 1 0 0 0 0
3410 28 29 1 0 0 0 0
3411 28 30 2 0 0 0 0
3412 M END
3413 > <Name>
3414 Clentiazem
3415
3416 > <MolecularFormula>
3417 C22H25ClN2O4S
3418
3419 > <MolecularWeight>
3420 448.96
3421
3422 > <ExactMass>
3423 448.1224
3424
3425 > <HeavyAtoms>
3426 30
3427
3428 > <Rings>
3429 3
3430
3431 > <AromaticRings>
3432 2
3433
3434 > <MolecularVolume>
3435 400.04
3436
3437 > <RotatableBonds>
3438 7
3439
3440 > <HydrogenBondDonors>
3441 0
3442
3443 > <HydrogenBondAcceptors>
3444 6
3445
3446 > <SLogP>
3447 4.88
3448
3449 > <SMR>
3450 121.00
3451
3452 > <TPSA>
3453 59.08
3454
3455 > <Fsp3Carbons>
3456 0.36
3457
3458 > <Sp3Carbons>
3459 8
3460
3461 > <MolecularComplexity>
3462 73
3463
3464 $$$$
3465 Quinidine
3466 NPC 12051113412D
3467
3468 24 27 0 0 1 0 999 V2000
3469 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3470 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3471 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3472 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3473 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3474 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3475 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3476 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3477 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3478 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3479 2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3480 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3481 2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3482 2.4956 2.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3483 2.1209 3.4744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3484 2.7050 4.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3485 2.5224 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3486 1.7700 2.7981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3487 0.8886 3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3488 1.2717 3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3489 0.9542 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3490 0.1360 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3491 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3492 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3493 1 2 1 0 0 0 0
3494 2 3 1 0 0 0 0
3495 3 4 2 0 0 0 0
3496 4 5 1 0 0 0 0
3497 5 6 2 0 0 0 0
3498 6 7 1 0 0 0 0
3499 7 8 2 0 0 0 0
3500 8 9 1 0 0 0 0
3501 9 10 2 0 0 0 0
3502 10 11 1 0 0 0 0
3503 11 12 1 1 0 0 0
3504 13 11 1 6 0 0 0
3505 13 14 1 0 0 0 0
3506 15 14 1 1 0 0 0
3507 15 16 1 0 0 0 0
3508 16 17 1 0 0 0 0
3509 17 18 1 0 0 0 0
3510 13 18 1 0 0 0 0
3511 18 19 1 0 0 0 0
3512 19 20 1 0 0 0 0
3513 15 20 1 0 0 0 0
3514 20 21 1 6 0 0 0
3515 21 22 2 0 0 0 0
3516 10 23 1 0 0 0 0
3517 6 23 1 0 0 0 0
3518 23 24 2 0 0 0 0
3519 3 24 1 0 0 0 0
3520 M END
3521 > <Name>
3522 Quinidine
3523
3524 > <MolecularFormula>
3525 C20H24N2O2
3526
3527 > <MolecularWeight>
3528 324.42
3529
3530 > <ExactMass>
3531 324.1838
3532
3533 > <HeavyAtoms>
3534 24
3535
3536 > <Rings>
3537 5
3538
3539 > <AromaticRings>
3540 2
3541
3542 > <MolecularVolume>
3543 303.26
3544
3545 > <RotatableBonds>
3546 4
3547
3548 > <HydrogenBondDonors>
3549 1
3550
3551 > <HydrogenBondAcceptors>
3552 4
3553
3554 > <SLogP>
3555 4.03
3556
3557 > <SMR>
3558 96.52
3559
3560 > <TPSA>
3561 45.59
3562
3563 > <Fsp3Carbons>
3564 0.45
3565
3566 > <Sp3Carbons>
3567 9
3568
3569 > <MolecularComplexity>
3570 60
3571
3572 $$$$
3573 Trandolapril
3574 NPC 12051113412D
3575
3576 31 33 0 0 1 0 999 V2000
3577 -4.2561 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3578 -3.4460 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3579 -2.9059 -1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3580 -2.0957 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3581 -1.8257 -2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3582 -1.5556 -0.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3583 -1.8257 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3584 -2.6358 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3585 -2.9059 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3586 -3.7160 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3587 -3.9860 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3588 -3.4460 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3589 -2.6358 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3590 -2.3658 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3591 -0.7455 -0.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3592 -0.4755 -1.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3593 -1.0156 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3594 0.3347 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3595 0.6047 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3596 0.8748 -1.1359 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
3597 0.6877 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3598 -0.0346 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3599 -0.0506 0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3600 0.6558 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3601 1.3781 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3602 1.3941 0.0938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3603 2.0177 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3604 1.6968 -1.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3605 2.1230 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3606 1.7243 -2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3607 2.9478 -1.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3608 1 2 1 0 0 0 0
3609 2 3 1 0 0 0 0
3610 3 4 1 0 0 0 0
3611 4 5 2 0 0 0 0
3612 4 6 1 0 0 0 0
3613 6 7 1 0 0 0 0
3614 7 8 1 0 0 0 0
3615 8 9 1 0 0 0 0
3616 9 10 2 0 0 0 0
3617 10 11 1 0 0 0 0
3618 11 12 2 0 0 0 0
3619 12 13 1 0 0 0 0
3620 13 14 2 0 0 0 0
3621 9 14 1 0 0 0 0
3622 6 15 1 6 0 0 0
3623 15 16 1 0 0 0 0
3624 16 17 1 6 0 0 0
3625 16 18 1 0 0 0 0
3626 18 19 2 0 0 0 0
3627 18 20 1 0 0 0 0
3628 21 20 1 1 0 0 0
3629 21 22 1 0 0 0 0
3630 22 23 1 0 0 0 0
3631 23 24 1 0 0 0 0
3632 24 25 1 0 0 0 0
3633 25 26 1 0 0 0 0
3634 21 26 1 0 0 0 0
3635 26 27 1 6 0 0 0
3636 27 28 1 0 0 0 0
3637 20 28 1 0 0 0 0
3638 28 29 1 1 0 0 0
3639 29 30 1 0 0 0 0
3640 29 31 2 0 0 0 0
3641 M END
3642 > <Name>
3643 Trandolapril
3644
3645 > <MolecularFormula>
3646 C24H34N2O5
3647
3648 > <MolecularWeight>
3649 430.54
3650
3651 > <ExactMass>
3652 430.2468
3653
3654 > <HeavyAtoms>
3655 31
3656
3657 > <Rings>
3658 3
3659
3660 > <AromaticRings>
3661 1
3662
3663 > <MolecularVolume>
3664 425.89
3665
3666 > <RotatableBonds>
3667 10
3668
3669 > <HydrogenBondDonors>
3670 2
3671
3672 > <HydrogenBondAcceptors>
3673 7
3674
3675 > <SLogP>
3676 4.20
3677
3678 > <SMR>
3679 118.95
3680
3681 > <TPSA>
3682 95.94
3683
3684 > <Fsp3Carbons>
3685 0.62
3686
3687 > <Sp3Carbons>
3688 15
3689
3690 > <MolecularComplexity>
3691 60
3692
3693 $$$$
3694 Chlorhexidine
3695 NPC 12051113412D
3696
3697 34 35 0 0 0 0 999 V2000
3698 2.1434 -8.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3699 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3700 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3701 4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3702 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3703 5.0013 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3704 5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3705 5.7158 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3706 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3707 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3708 7.1447 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3709 7.8592 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3710 8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3711 9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3712 10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3713 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3714 11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3715 12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3716 12.8605 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3717 13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3718 13.5749 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3719 14.2894 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3720 15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3721 15.0039 -11.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3722 15.7184 -9.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3723 16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3724 17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3725 17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3726 17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3727 18.5762 -11.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3728 17.1473 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3729 16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3730 3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3731 2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3732 1 2 1 0 0 0 0
3733 2 3 2 0 0 0 0
3734 3 4 1 0 0 0 0
3735 4 5 2 0 0 0 0
3736 5 6 1 0 0 0 0
3737 6 7 1 0 0 0 0
3738 7 8 2 0 0 0 0
3739 7 9 1 0 0 0 0
3740 9 10 1 0 0 0 0
3741 10 11 2 0 0 0 0
3742 10 12 1 0 0 0 0
3743 12 13 1 0 0 0 0
3744 13 14 1 0 0 0 0
3745 14 15 1 0 0 0 0
3746 15 16 1 0 0 0 0
3747 16 17 1 0 0 0 0
3748 17 18 1 0 0 0 0
3749 18 19 1 0 0 0 0
3750 19 20 1 0 0 0 0
3751 20 21 2 0 0 0 0
3752 20 22 1 0 0 0 0
3753 22 23 1 0 0 0 0
3754 23 24 2 0 0 0 0
3755 23 25 1 0 0 0 0
3756 25 26 1 0 0 0 0
3757 26 27 2 0 0 0 0
3758 27 28 1 0 0 0 0
3759 28 29 2 0 0 0 0
3760 29 30 1 0 0 0 0
3761 29 31 1 0 0 0 0
3762 31 32 2 0 0 0 0
3763 26 32 1 0 0 0 0
3764 5 33 1 0 0 0 0
3765 33 34 2 0 0 0 0
3766 2 34 1 0 0 0 0
3767 M END
3768 > <Name>
3769 Chlorhexidine
3770
3771 > <MolecularFormula>
3772 C22H30Cl2N10
3773
3774 > <MolecularWeight>
3775 505.45
3776
3777 > <ExactMass>
3778 504.2032
3779
3780 > <HeavyAtoms>
3781 34
3782
3783 > <Rings>
3784 2
3785
3786 > <AromaticRings>
3787 2
3788
3789 > <MolecularVolume>
3790 456.66
3791
3792 > <RotatableBonds>
3793 17
3794
3795 > <HydrogenBondDonors>
3796 10
3797
3798 > <HydrogenBondAcceptors>
3799 10
3800
3801 > <SLogP>
3802 4.74
3803
3804 > <SMR>
3805 142.78
3806
3807 > <TPSA>
3808 167.58
3809
3810 > <Fsp3Carbons>
3811 0.27
3812
3813 > <Sp3Carbons>
3814 6
3815
3816 > <MolecularComplexity>
3817 46
3818
3819 $$$$
3820 Trestolone acetate
3821 NPC 12051113412D
3822
3823 28 31 0 0 1 0 999 V2000
3824 0.9639 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3825 0.2495 -1.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3826 -0.4650 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3827 -1.1795 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3828 -1.8940 -1.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3829 -2.6084 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3830 -3.3229 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3831 -2.6084 -0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3832 -1.8940 -0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3833 -1.1795 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3834 -0.4650 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3835 -0.4650 0.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3836 0.2495 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3837 0.9639 0.6528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3838 0.9052 1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3839 1.7485 0.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3840 2.2335 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3841 1.7485 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3842 0.9639 -0.1722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3843 0.2495 -0.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3844 2.0035 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3845 1.4515 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3846 0.6445 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3847 1.7064 3.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3848 1.0501 -0.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3849 -0.4650 -0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3850 0.2495 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3851 -1.1795 0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3852 2 1 1 6 0 0 0
3853 2 3 1 0 0 0 0
3854 3 4 1 0 0 0 0
3855 4 5 2 0 0 0 0
3856 5 6 1 0 0 0 0
3857 6 7 2 0 0 0 0
3858 6 8 1 0 0 0 0
3859 8 9 1 0 0 0 0
3860 9 10 1 0 0 0 0
3861 4 10 1 0 0 0 0
3862 10 11 1 0 0 0 0
3863 11 12 1 0 0 0 0
3864 12 13 1 0 0 0 0
3865 13 14 1 0 0 0 0
3866 14 15 1 1 0 0 0
3867 14 16 1 0 0 0 0
3868 16 17 1 0 0 0 0
3869 17 18 1 0 0 0 0
3870 19 18 1 0 0 0 0
3871 14 19 1 0 0 0 0
3872 19 20 1 0 0 0 0
3873 2 20 1 0 0 0 0
3874 11 20 1 0 0 0 0
3875 16 21 1 1 0 0 0
3876 21 22 1 0 0 0 0
3877 22 23 1 0 0 0 0
3878 22 24 2 0 0 0 0
3879 19 25 1 6 0 0 0
3880 11 26 1 6 0 0 0
3881 20 27 1 1 0 0 0
3882 10 28 1 1 0 0 0
3883 M END
3884 > <Name>
3885 Trestolone acetate
3886
3887 > <MolecularFormula>
3888 C21H30O3
3889
3890 > <MolecularWeight>
3891 330.46
3892
3893 > <ExactMass>
3894 330.2195
3895
3896 > <HeavyAtoms>
3897 24
3898
3899 > <Rings>
3900 4
3901
3902 > <AromaticRings>
3903 0
3904
3905 > <MolecularVolume>
3906 340.87
3907
3908 > <RotatableBonds>
3909 2
3910
3911 > <HydrogenBondDonors>
3912 0
3913
3914 > <HydrogenBondAcceptors>
3915 3
3916
3917 > <SLogP>
3918 4.59
3919
3920 > <SMR>
3921 92.71
3922
3923 > <TPSA>
3924 43.37
3925
3926 > <Fsp3Carbons>
3927 0.81
3928
3929 > <Sp3Carbons>
3930 17
3931
3932 > <MolecularComplexity>
3933 37
3934
3935 $$$$
3936 Tixocortol pivalate
3937 NPC 12051113412D
3938
3939 32 35 0 0 1 0 999 V2000
3940 4.4898 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3941 3.8156 2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3942 3.1414 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3943 4.2910 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3944 3.3402 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3945 3.6864 0.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3946 2.5185 1.6033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3947 2.0431 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3948 1.2215 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3949 0.8753 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3950 0.7461 0.3294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3951 0.7578 1.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3952 1.2310 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3953 0.7461 -1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3954 -0.0385 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3955 -0.7530 -1.1630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3956 -0.7530 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3957 -1.4675 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3958 -2.1820 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3959 -2.8964 -2.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3960 -3.6109 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3961 -4.3254 -2.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3962 -3.6109 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3963 -2.8964 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3964 -2.1820 -1.1630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3965 -2.1820 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3966 -1.4675 -0.7505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3967 -1.4675 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3968 -2.1820 0.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3969 -0.7530 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3970 -0.0385 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3971 -0.0973 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3972 1 2 1 0 0 0 0
3973 2 3 1 0 0 0 0
3974 2 4 1 0 0 0 0
3975 2 5 1 0 0 0 0
3976 5 6 2 0 0 0 0
3977 5 7 1 0 0 0 0
3978 7 8 1 0 0 0 0
3979 8 9 1 0 0 0 0
3980 9 10 2 0 0 0 0
3981 11 9 1 0 0 0 0
3982 11 12 1 6 0 0 0
3983 11 13 1 0 0 0 0
3984 13 14 1 0 0 0 0
3985 14 15 1 0 0 0 0
3986 16 15 1 0 0 0 0
3987 16 17 1 6 0 0 0
3988 17 18 1 0 0 0 0
3989 18 19 1 0 0 0 0
3990 19 20 2 0 0 0 0
3991 20 21 1 0 0 0 0
3992 21 22 2 0 0 0 0
3993 21 23 1 0 0 0 0
3994 23 24 1 0 0 0 0
3995 25 24 1 0 0 0 0
3996 25 19 1 0 0 0 0
3997 25 26 1 0 0 0 0
3998 27 25 1 1 0 0 0
3999 27 16 1 0 0 0 0
4000 27 28 1 0 0 0 0
4001 28 29 1 1 0 0 0
4002 28 30 1 0 0 0 0
4003 31 30 1 0 0 0 0
4004 11 31 1 0 0 0 0
4005 31 15 1 0 0 0 0
4006 31 32 1 6 0 0 0
4007 M END
4008 > <Name>
4009 Tixocortol pivalate
4010
4011 > <MolecularFormula>
4012 C26H38O5S
4013
4014 > <MolecularWeight>
4015 462.64
4016
4017 > <ExactMass>
4018 462.2440
4019
4020 > <HeavyAtoms>
4021 32
4022
4023 > <Rings>
4024 4
4025
4026 > <AromaticRings>
4027 0
4028
4029 > <MolecularVolume>
4030 460.82
4031
4032 > <RotatableBonds>
4033 5
4034
4035 > <HydrogenBondDonors>
4036 2
4037
4038 > <HydrogenBondAcceptors>
4039 5
4040
4041 > <SLogP>
4042 4.95
4043
4044 > <SMR>
4045 126.49
4046
4047 > <TPSA>
4048 91.67
4049
4050 > <Fsp3Carbons>
4051 0.81
4052
4053 > <Sp3Carbons>
4054 21
4055
4056 > <MolecularComplexity>
4057 47
4058
4059 $$$$
4060 Vidarabine
4061 NPC 12051113412D
4062
4063 23 25 0 0 0 0 999 V2000
4064 1.4943 0.9918 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
4065 0.7288 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4066 1.4943 -0.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4067 0.7288 2.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4068 0.0200 0.8690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4069 0.3611 -0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4070 1.0740 -1.5774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4071 0.0200 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4072 -0.6247 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4073 -0.7642 -0.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4074 -0.3276 -1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4075 1.5225 -2.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4076 -0.6247 2.1064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4077 -0.0321 3.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4078 -1.3088 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4079 -0.8002 -2.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4080 -2.2498 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4081 -3.0827 -0.2760 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4082 -3.0827 -1.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4083 -3.8477 -0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4084 -3.0827 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4085 1.4943 2.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4086 1.9674 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4087 3 1 1 1 0 0 0
4088 2 5 1 0 0 0 0
4089 3 6 1 0 0 0 0
4090 3 7 1 0 0 0 0
4091 4 8 1 0 0 0 0
4092 5 9 2 0 0 0 0
4093 6 10 1 0 0 0 0
4094 7 11 1 0 0 0 0
4095 7 12 1 1 0 0 0
4096 8 13 2 0 0 0 0
4097 8 14 1 0 0 0 0
4098 10 15 1 1 0 0 0
4099 11 16 1 6 0 0 0
4100 15 17 1 0 0 0 0
4101 17 18 1 0 0 0 0
4102 18 19 1 0 0 0 0
4103 18 20 1 0 0 0 0
4104 18 21 2 0 0 0 0
4105 9 13 1 0 0 0 0
4106 10 11 1 0 0 0 0
4107 22 4 1 0 0 0 0
4108 2 4 2 0 0 0 0
4109 2 1 1 0 0 0 0
4110 1 23 1 0 0 0 0
4111 22 23 2 0 0 0 0
4112 M END
4113 > <Name>
4114 Vidarabine
4115
4116 > <MolecularFormula>
4117 C10H14N5O7P
4118
4119 > <MolecularWeight>
4120 347.22
4121
4122 > <ExactMass>
4123 347.0631
4124
4125 > <HeavyAtoms>
4126 23
4127
4128 > <Rings>
4129 3
4130
4131 > <AromaticRings>
4132 2
4133
4134 > <MolecularVolume>
4135 248.48
4136
4137 > <RotatableBonds>
4138 4
4139
4140 > <HydrogenBondDonors>
4141 5
4142
4143 > <HydrogenBondAcceptors>
4144 12
4145
4146 > <SLogP>
4147 -0.38
4148
4149 > <SMR>
4150 75.41
4151
4152 > <TPSA>
4153 188.14
4154
4155 > <Fsp3Carbons>
4156 0.50
4157
4158 > <Sp3Carbons>
4159 5
4160
4161 > <MolecularComplexity>
4162 75
4163
4164 $$$$
4165 Testosterone
4166 NPC 12051113412D
4167
4168 33 37 0 0 0 0 999 V2000
4169 -0.7916 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4170 -1.5122 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4171 -0.0883 -0.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4172 -0.7916 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4173 -2.2354 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4174 -1.5122 0.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4175 -0.0883 0.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4176 0.6948 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4177 -1.5122 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4178 -2.2354 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4179 -2.9388 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4180 -2.2354 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4181 -0.7916 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4182 0.6948 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4183 0.0057 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4184 1.1790 -0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4185 -2.9388 -2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4186 -3.6593 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4187 0.9454 1.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4188 -3.6593 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4189 1.7570 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4190 -4.3712 -2.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4191 2.0162 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4192 2.3067 0.6436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4193 2.8250 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4194 3.0784 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4195 3.3774 1.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4196 3.8758 3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4197 4.1747 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4198 4.4340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4199 -0.7916 -0.3655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4200 -1.5122 -1.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4201 -0.0153 -1.6346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4202 1 2 1 0 0 0 0
4203 1 3 1 0 0 0 0
4204 1 4 1 0 0 0 0
4205 2 5 1 0 0 0 0
4206 2 6 1 0 0 0 0
4207 3 7 1 0 0 0 0
4208 3 8 1 0 0 0 0
4209 4 9 1 0 0 0 0
4210 5 10 1 0 0 0 0
4211 5 11 1 0 0 0 0
4212 5 12 1 1 0 0 0
4213 6 13 1 0 0 0 0
4214 7 14 1 0 0 0 0
4215 7 15 1 1 0 0 0
4216 8 16 1 0 0 0 0
4217 10 17 2 0 0 0 0
4218 11 18 1 0 0 0 0
4219 14 19 1 1 0 0 0
4220 17 20 1 0 0 0 0
4221 19 21 1 0 0 0 0
4222 20 22 2 0 0 0 0
4223 21 23 1 0 0 0 0
4224 21 24 2 0 0 0 0
4225 23 25 1 0 0 0 0
4226 25 26 2 0 0 0 0
4227 25 27 1 0 0 0 0
4228 26 28 1 0 0 0 0
4229 27 29 2 0 0 0 0
4230 28 30 2 0 0 0 0
4231 7 13 1 0 0 0 0
4232 9 10 1 0 0 0 0
4233 14 16 1 0 0 0 0
4234 18 20 1 0 0 0 0
4235 29 30 1 0 0 0 0
4236 1 31 1 1 0 0 0
4237 2 32 1 6 0 0 0
4238 3 33 1 6 0 0 0
4239 M END
4240 > <Name>
4241 Testosterone
4242
4243 > <MolecularFormula>
4244 C27H34O3
4245
4246 > <MolecularWeight>
4247 406.56
4248
4249 > <ExactMass>
4250 406.2508
4251
4252 > <HeavyAtoms>
4253 30
4254
4255 > <Rings>
4256 5
4257
4258 > <AromaticRings>
4259 1
4260
4261 > <MolecularVolume>
4262 413.49
4263
4264 > <RotatableBonds>
4265 4
4266
4267 > <HydrogenBondDonors>
4268 0
4269
4270 > <HydrogenBondAcceptors>
4271 3
4272
4273 > <SLogP>
4274 5.96
4275
4276 > <SMR>
4277 117.25
4278
4279 > <TPSA>
4280 43.37
4281
4282 > <Fsp3Carbons>
4283 0.63
4284
4285 > <Sp3Carbons>
4286 17
4287
4288 > <MolecularComplexity>
4289 38
4290
4291 $$$$
4292 Quingestanol acetate
4293 NPC 12051113412D
4294
4295 34 38 0 0 0 0 999 V2000
4296 6.1321 -1.3668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4297 5.3353 -1.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4298 6.6094 -2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4299 6.1158 -0.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4300 6.9706 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4301 5.3353 -2.4306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4302 4.6153 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4303 5.2082 -0.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4304 6.1321 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4305 7.7646 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4306 4.6153 -2.8431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4307 3.9034 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4308 3.9034 -2.4306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4309 4.6153 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4310 3.2046 -2.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4311 3.9034 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4312 3.1995 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4313 2.4796 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4314 2.4796 -4.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4315 1.7597 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4316 1.7597 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4317 1.0518 -4.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4318 0.3238 -3.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4319 -0.4286 -4.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4320 0.2348 -2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4321 -0.9787 -3.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4322 -0.5702 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4323 3.1622 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4324 4.6089 -2.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4325 3.8953 -3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4326 5.3274 -3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4327 6.1094 0.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4328 6.7980 0.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4329 5.4144 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4330 2 8 1 1 0 0 0
4331 3 9 1 0 0 0 0
4332 5 10 3 0 0 0 0
4333 6 11 1 0 0 0 0
4334 7 12 1 0 0 0 0
4335 11 13 1 0 0 0 0
4336 11 14 1 0 0 0 0
4337 13 15 1 0 0 0 0
4338 14 16 1 0 0 0 0
4339 15 17 1 0 0 0 0
4340 15 18 1 0 0 0 0
4341 17 19 1 0 0 0 0
4342 18 20 1 0 0 0 0
4343 19 21 2 0 0 0 0
4344 21 22 1 0 0 0 0
4345 22 23 1 0 0 0 0
4346 23 24 1 0 0 0 0
4347 23 25 1 0 0 0 0
4348 24 26 1 0 0 0 0
4349 25 27 1 0 0 0 0
4350 6 9 1 0 0 0 0
4351 12 13 1 0 0 0 0
4352 16 17 2 0 0 0 0
4353 20 21 1 0 0 0 0
4354 26 27 1 0 0 0 0
4355 15 28 1 1 0 0 0
4356 1 2 1 0 0 0 0
4357 11 29 1 1 0 0 0
4358 1 3 1 0 0 0 0
4359 13 30 1 6 0 0 0
4360 1 4 1 1 0 0 0
4361 6 31 1 6 0 0 0
4362 1 5 1 6 0 0 0
4363 4 32 1 0 0 0 0
4364 2 6 1 0 0 0 0
4365 32 33 2 0 0 0 0
4366 2 7 1 0 0 0 0
4367 32 34 1 0 0 0 0
4368 M END
4369 > <Name>
4370 Quingestanol acetate
4371
4372 > <MolecularFormula>
4373 C27H36O3
4374
4375 > <MolecularWeight>
4376 408.57
4377
4378 > <ExactMass>
4379 408.2664
4380
4381 > <HeavyAtoms>
4382 30
4383
4384 > <Rings>
4385 5
4386
4387 > <AromaticRings>
4388 0
4389
4390 > <MolecularVolume>
4391 427.03
4392
4393 > <RotatableBonds>
4394 4
4395
4396 > <HydrogenBondDonors>
4397 0
4398
4399 > <HydrogenBondAcceptors>
4400 3
4401
4402 > <SLogP>
4403 6.52
4404
4405 > <SMR>
4406 118.25
4407
4408 > <TPSA>
4409 35.53
4410
4411 > <Fsp3Carbons>
4412 0.74
4413
4414 > <Sp3Carbons>
4415 20
4416
4417 > <MolecularComplexity>
4418 38
4419
4420 $$$$
4421 Triamcinolone acetonide phosphate
4422 NPC 12051113412D
4423
4424 37 41 0 0 0 0 999 V2000
4425 2.4128 -3.0823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4426 1.6282 -3.3719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4427 2.8977 -3.7497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4428 3.0444 -2.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4429 2.4060 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4430 1.6282 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4431 0.9360 -2.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4432 1.6282 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4433 3.6034 -3.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4434 3.5789 -2.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4435 1.6699 -1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4436 3.0714 -1.6504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4437 0.9360 -4.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4438 0.2065 -3.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4439 4.1676 -2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4440 3.7281 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4441 1.6650 -0.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4442 0.2065 -4.1622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4443 0.9360 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4444 -0.4081 -2.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4445 -0.5263 -4.5843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4446 0.2031 -4.9152 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4447 0.2065 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4448 -0.5263 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4449 -1.2557 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4450 -0.5263 -3.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4451 -1.2557 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4452 -1.9650 -4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4453 -1.9650 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4454 -2.5187 -5.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4455 1.6214 -4.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4456 0.9326 -3.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4457 1.6580 -0.2449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4458 2.4047 -0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4459 1.6540 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4460 0.9073 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4461 2.4128 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4462 1 5 1 1 0 0 0
4463 2 7 1 0 0 0 0
4464 2 8 1 1 0 0 0
4465 3 9 1 6 0 0 0
4466 4 10 1 0 0 0 0
4467 5 11 1 0 0 0 0
4468 5 12 2 0 0 0 0
4469 6 13 1 0 0 0 0
4470 7 14 1 0 0 0 0
4471 10 15 1 0 0 0 0
4472 10 16 1 0 0 0 0
4473 11 17 1 0 0 0 0
4474 13 18 1 0 0 0 0
4475 13 19 1 0 0 0 0
4476 14 20 1 1 0 0 0
4477 18 21 1 0 0 0 0
4478 18 22 1 6 0 0 0
4479 19 23 1 0 0 0 0
4480 21 24 1 0 0 0 0
4481 21 25 1 0 0 0 0
4482 21 26 1 1 0 0 0
4483 24 27 2 0 0 0 0
4484 25 28 2 0 0 0 0
4485 27 29 1 0 0 0 0
4486 29 30 2 0 0 0 0
4487 9 10 1 0 0 0 0
4488 14 18 1 0 0 0 0
4489 23 24 1 0 0 0 0
4490 28 29 1 0 0 0 0
4491 6 31 1 6 0 0 0
4492 13 32 1 1 0 0 0
4493 17 33 1 0 0 0 0
4494 33 34 1 0 0 0 0
4495 33 35 2 0 0 0 0
4496 1 4 1 6 0 0 0
4497 33 36 1 0 0 0 0
4498 6 37 1 0 0 0 0
4499 2 6 1 0 0 0 0
4500 1 2 1 0 0 0 0
4501 37 3 1 0 0 0 0
4502 1 3 1 0 0 0 0
4503 M END
4504 > <Name>
4505 Triamcinolone acetonide phosphate
4506
4507 > <MolecularFormula>
4508 C24H32FO9P
4509
4510 > <MolecularWeight>
4511 514.48
4512
4513 > <ExactMass>
4514 514.1768
4515
4516 > <HeavyAtoms>
4517 35
4518
4519 > <Rings>
4520 5
4521
4522 > <AromaticRings>
4523 0
4524
4525 > <MolecularVolume>
4526 456.41
4527
4528 > <RotatableBonds>
4529 4
4530
4531 > <HydrogenBondDonors>
4532 3
4533
4534 > <HydrogenBondAcceptors>
4535 9
4536
4537 > <SLogP>
4538 4.59
4539
4540 > <SMR>
4541 122.28
4542
4543 > <TPSA>
4544 143.73
4545
4546 > <Fsp3Carbons>
4547 0.75
4548
4549 > <Sp3Carbons>
4550 18
4551
4552 > <MolecularComplexity>
4553 65
4554
4555 $$$$
4556 Stirofos
4557 NPC 12051113412D
4558
4559 19 19 0 0 0 0 999 V2000
4560 2.5168 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4561 3.3471 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4562 2.1022 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4563 2.1185 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4564 3.7483 -0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4565 3.7675 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4566 1.2854 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4567 2.5021 -1.0134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4568 1.2846 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4569 4.5756 -0.3017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4570 3.3605 1.8340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4571 0.8818 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4572 0.8490 1.8568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4573 5.3930 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4574 4.5694 -1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4575 4.5783 0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4576 0.0523 0.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4577 5.8135 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4578 5.2776 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4579 1 2 1 0 0 0 0
4580 1 3 2 0 0 0 0
4581 1 4 1 0 0 0 0
4582 2 5 1 0 0 0 0
4583 2 6 2 0 0 0 0
4584 3 7 1 0 0 0 0
4585 3 8 1 0 0 0 0
4586 4 9 2 0 0 0 0
4587 5 10 1 0 0 0 0
4588 6 11 1 0 0 0 0
4589 7 12 2 0 0 0 0
4590 9 13 1 0 0 0 0
4591 10 14 1 0 0 0 0
4592 10 15 1 0 0 0 0
4593 10 16 2 0 0 0 0
4594 12 17 1 0 0 0 0
4595 14 18 1 0 0 0 0
4596 15 19 1 0 0 0 0
4597 9 12 1 0 0 0 0
4598 M END
4599 > <Name>
4600 Stirofos
4601
4602 > <MolecularFormula>
4603 C10H9Cl4O4P
4604
4605 > <MolecularWeight>
4606 365.96
4607
4608 > <ExactMass>
4609 363.8993
4610
4611 > <HeavyAtoms>
4612 19
4613
4614 > <Rings>
4615 1
4616
4617 > <AromaticRings>
4618 1
4619
4620 > <MolecularVolume>
4621 263.57
4622
4623 > <RotatableBonds>
4624 5
4625
4626 > <HydrogenBondDonors>
4627 0
4628
4629 > <HydrogenBondAcceptors>
4630 4
4631
4632 > <SLogP>
4633 5.60
4634
4635 > <SMR>
4636 78.01
4637
4638 > <TPSA>
4639 44.76
4640
4641 > <Fsp3Carbons>
4642 0.20
4643
4644 > <Sp3Carbons>
4645 2
4646
4647 > <MolecularComplexity>
4648 37
4649
4650 $$$$
4651 Benphothiamine
4652 NPC 12051113412D
4653
4654 31 32 0 0 0 0 999 V2000
4655 -1.6758 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4656 -0.9614 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4657 -0.9614 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4658 -1.6758 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4659 -1.6758 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4660 -0.9614 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4661 -0.9614 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4662 -1.6758 4.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4663 -1.6758 5.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4664 -2.3903 4.2647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4665 -2.3903 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4666 -3.1048 3.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4667 -0.2469 2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4668 -0.2469 3.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4669 -0.2469 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4670 0.4676 0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4671 1.1821 0.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4672 1.8965 0.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4673 2.6110 0.5522 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4674 3.0235 1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4675 2.1985 -0.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4676 3.3255 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4677 -0.2469 -0.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4678 0.4676 -0.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4679 1.1821 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4680 0.4676 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4681 -0.2469 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4682 -0.2469 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4683 0.4676 -3.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4684 1.1821 -2.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4685 1.1821 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4686 2 1 1 0 0 0 0
4687 2 3 1 0 0 0 0
4688 3 4 1 0 0 0 0
4689 4 5 1 0 0 0 0
4690 5 6 1 0 0 0 0
4691 6 7 2 0 0 0 0
4692 7 8 1 0 0 0 0
4693 8 9 1 0 0 0 0
4694 8 10 2 0 0 0 0
4695 10 11 1 0 0 0 0
4696 5 11 2 0 0 0 0
4697 11 12 1 0 0 0 0
4698 3 13 1 0 0 0 0
4699 13 14 2 0 0 0 0
4700 2 15 2 0 0 0 0
4701 15 16 1 0 0 0 0
4702 16 17 1 0 0 0 0
4703 17 18 1 0 0 0 0
4704 18 19 1 0 0 0 0
4705 19 20 1 0 0 0 0
4706 19 21 1 0 0 0 0
4707 19 22 2 0 0 0 0
4708 15 23 1 0 0 0 0
4709 23 24 1 0 0 0 0
4710 24 25 2 0 0 0 0
4711 24 26 1 0 0 0 0
4712 26 27 1 0 0 0 0
4713 27 28 2 0 0 0 0
4714 28 29 1 0 0 0 0
4715 29 30 2 0 0 0 0
4716 30 31 1 0 0 0 0
4717 26 31 2 0 0 0 0
4718 M END
4719 > <Name>
4720 Benphothiamine
4721
4722 > <MolecularFormula>
4723 C19H23N4O6PS
4724
4725 > <MolecularWeight>
4726 466.45
4727
4728 > <ExactMass>
4729 466.1076
4730
4731 > <HeavyAtoms>
4732 31
4733
4734 > <Rings>
4735 2
4736
4737 > <AromaticRings>
4738 2
4739
4740 > <MolecularVolume>
4741 402.06
4742
4743 > <RotatableBonds>
4744 10
4745
4746 > <HydrogenBondDonors>
4747 3
4748
4749 > <HydrogenBondAcceptors>
4750 10
4751
4752 > <SLogP>
4753 3.26
4754
4755 > <SMR>
4756 116.68
4757
4758 > <TPSA>
4759 155.94
4760
4761 > <Fsp3Carbons>
4762 0.26
4763
4764 > <Sp3Carbons>
4765 5
4766
4767 > <MolecularComplexity>
4768 73
4769
4770 $$$$
4771 Tamoxifen
4772 NPC 12051113412D
4773
4774 28 30 0 0 0 0 999 V2000
4775 -0.9631 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4776 -1.6707 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4777 -0.2174 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4778 -0.9631 -1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4779 -1.6707 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4780 -2.3990 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4781 0.4902 -0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4782 -0.2174 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4783 -0.2589 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4784 -1.6810 -1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4785 -0.9596 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4786 -2.3817 1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4787 -3.1100 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4788 1.2081 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4789 0.4902 1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4790 -0.2589 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4791 -1.6810 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4792 -0.9596 1.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4793 -2.3852 1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4794 1.2081 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4795 -0.9872 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4796 -1.6707 2.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4797 1.9364 1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4798 2.6717 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4799 3.3931 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4800 4.1111 0.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4801 4.8117 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4802 4.1111 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4803 1 2 2 0 0 0 0
4804 1 3 1 0 0 0 0
4805 1 4 1 0 0 0 0
4806 2 5 1 0 0 0 0
4807 2 6 1 0 0 0 0
4808 3 7 1 0 0 0 0
4809 3 8 2 0 0 0 0
4810 4 9 1 0 0 0 0
4811 4 10 2 0 0 0 0
4812 5 11 2 0 0 0 0
4813 5 12 1 0 0 0 0
4814 6 13 1 0 0 0 0
4815 7 14 2 0 0 0 0
4816 8 15 1 0 0 0 0
4817 9 16 2 0 0 0 0
4818 10 17 1 0 0 0 0
4819 11 18 1 0 0 0 0
4820 12 19 2 0 0 0 0
4821 14 20 1 0 0 0 0
4822 16 21 1 0 0 0 0
4823 18 22 2 0 0 0 0
4824 20 23 1 0 0 0 0
4825 23 24 1 0 0 0 0
4826 24 25 1 0 0 0 0
4827 25 26 1 0 0 0 0
4828 26 27 1 0 0 0 0
4829 26 28 1 0 0 0 0
4830 15 20 2 0 0 0 0
4831 17 21 2 0 0 0 0
4832 19 22 1 0 0 0 0
4833 M END
4834 > <Name>
4835 Tamoxifen
4836
4837 > <MolecularFormula>
4838 C26H29NO
4839
4840 > <MolecularWeight>
4841 371.51
4842
4843 > <ExactMass>
4844 371.2249
4845
4846 > <HeavyAtoms>
4847 28
4848
4849 > <Rings>
4850 3
4851
4852 > <AromaticRings>
4853 3
4854
4855 > <MolecularVolume>
4856 381.97
4857
4858 > <RotatableBonds>
4859 8
4860
4861 > <HydrogenBondDonors>
4862 0
4863
4864 > <HydrogenBondAcceptors>
4865 2
4866
4867 > <SLogP>
4868 6.57
4869
4870 > <SMR>
4871 120.56
4872
4873 > <TPSA>
4874 12.47
4875
4876 > <Fsp3Carbons>
4877 0.23
4878
4879 > <Sp3Carbons>
4880 6
4881
4882 > <MolecularComplexity>
4883 48
4884
4885 $$$$
4886 Fostriecin
4887 NPC 12051113412D
4888
4889 29 29 0 0 0 0 999 V2000
4890 -0.2643 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4891 -0.9191 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4892 0.3550 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4893 -0.2643 0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4894 -1.6056 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4895 -0.3669 -1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4896 -1.5464 -1.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4897 1.0414 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4898 -0.9035 1.1637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4899 -2.2329 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4900 1.7556 -0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4901 1.0414 0.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4902 -0.9902 2.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4903 -1.7753 0.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4904 -0.0197 1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4905 -2.8799 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4906 2.4420 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4907 -3.5663 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4908 -2.8799 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4909 3.1837 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4910 -4.2685 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4911 -3.5821 1.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4912 3.8702 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4913 -4.2685 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4914 -4.9786 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4915 4.5408 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4916 5.2824 -0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4917 5.9018 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4918 6.6711 -0.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4919 1 2 1 0 0 0 0
4920 1 3 1 0 0 0 0
4921 1 4 1 0 0 0 0
4922 2 5 1 0 0 0 0
4923 2 6 1 0 0 0 0
4924 2 7 1 0 0 0 0
4925 3 8 1 0 0 0 0
4926 4 9 1 0 0 0 0
4927 5 10 2 0 0 0 0
4928 8 11 1 0 0 0 0
4929 8 12 1 0 0 0 0
4930 9 13 1 0 0 0 0
4931 9 14 2 0 0 0 0
4932 9 15 1 0 0 0 0
4933 10 16 1 0 0 0 0
4934 11 17 2 0 0 0 0
4935 16 18 1 0 0 0 0
4936 16 19 1 0 0 0 0
4937 17 20 1 0 0 0 0
4938 18 21 1 0 0 0 0
4939 19 22 1 0 0 0 0
4940 20 23 2 0 0 0 0
4941 21 24 1 0 0 0 0
4942 21 25 2 0 0 0 0
4943 23 26 1 0 0 0 0
4944 26 27 2 0 0 0 0
4945 27 28 1 0 0 0 0
4946 28 29 1 0 0 0 0
4947 22 24 2 0 0 0 0
4948 M END
4949 > <Name>
4950 Fostriecin
4951
4952 > <MolecularFormula>
4953 C19H27O9P
4954
4955 > <MolecularWeight>
4956 430.39
4957
4958 > <ExactMass>
4959 430.1393
4960
4961 > <HeavyAtoms>
4962 29
4963
4964 > <Rings>
4965 1
4966
4967 > <AromaticRings>
4968 0
4969
4970 > <MolecularVolume>
4971 408.00
4972
4973 > <RotatableBonds>
4974 11
4975
4976 > <HydrogenBondDonors>
4977 5
4978
4979 > <HydrogenBondAcceptors>
4980 9
4981
4982 > <SLogP>
4983 2.83
4984
4985 > <SMR>
4986 107.71
4987
4988 > <TPSA>
4989 155.82
4990
4991 > <Fsp3Carbons>
4992 0.42
4993
4994 > <Sp3Carbons>
4995 8
4996
4997 > <MolecularComplexity>
4998 52
4999
5000 $$$$
5001 Fluocortolone
5002 NPC 12051113412D
5003
5004 27 30 0 0 1 0 999 V2000
5005 3.0053 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5006 2.1803 -0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5007 1.6953 0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5008 0.9107 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5009 0.1963 0.6014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5010 0.1963 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5011 -0.5182 1.8389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5012 -0.5182 2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5013 -1.2327 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5014 -1.9472 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5015 -2.6616 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5016 -3.3761 1.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5017 -2.6616 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5018 -1.9472 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5019 -1.2327 0.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5020 -1.2327 -0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5021 -0.5182 0.1889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5022 -0.5182 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5023 -1.2327 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5024 0.1963 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5025 0.9107 -0.6361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5026 0.8520 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5027 1.6953 -0.8910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5028 1.9503 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5029 2.7573 -1.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5030 1.3982 -2.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5031 1.6532 -3.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5032 2 1 1 6 0 0 0
5033 2 3 1 0 0 0 0
5034 4 3 1 1 0 0 0
5035 5 4 1 0 0 0 0
5036 5 6 1 6 0 0 0
5037 6 7 1 0 0 0 0
5038 7 8 1 1 0 0 0
5039 7 9 1 0 0 0 0
5040 9 10 2 0 0 0 0
5041 10 11 1 0 0 0 0
5042 11 12 2 0 0 0 0
5043 11 13 1 0 0 0 0
5044 13 14 2 0 0 0 0
5045 15 14 1 0 0 0 0
5046 15 9 1 0 0 0 0
5047 15 16 1 1 0 0 0
5048 17 15 1 6 0 0 0
5049 17 5 1 0 0 0 0
5050 17 18 1 0 0 0 0
5051 18 19 1 1 0 0 0
5052 18 20 1 0 0 0 0
5053 21 20 1 0 0 0 0
5054 4 21 1 0 0 0 0
5055 21 22 1 1 0 0 0
5056 21 23 1 0 0 0 0
5057 23 2 1 0 0 0 0
5058 23 24 1 1 0 0 0
5059 24 25 2 0 0 0 0
5060 24 26 1 0 0 0 0
5061 26 27 1 0 0 0 0
5062 M END
5063 > <Name>
5064 Fluocortolone
5065
5066 > <MolecularFormula>
5067 C22H29FO4
5068
5069 > <MolecularWeight>
5070 376.46
5071
5072 > <ExactMass>
5073 376.2050
5074
5075 > <HeavyAtoms>
5076 27
5077
5078 > <Rings>
5079 4
5080
5081 > <AromaticRings>
5082 0
5083
5084 > <MolecularVolume>
5085 370.39
5086
5087 > <RotatableBonds>
5088 2
5089
5090 > <HydrogenBondDonors>
5091 2
5092
5093 > <HydrogenBondAcceptors>
5094 4
5095
5096 > <SLogP>
5097 3.49
5098
5099 > <SMR>
5100 99.93
5101
5102 > <TPSA>
5103 74.60
5104
5105 > <Fsp3Carbons>
5106 0.73
5107
5108 > <Sp3Carbons>
5109 16
5110
5111 > <MolecularComplexity>
5112 47
5113
5114 $$$$
5115 Sulbactam pivoxil
5116 NPC 12051113412D
5117
5118 23 24 0 0 1 0 999 V2000
5119 4.7773 -3.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5120 3.9704 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5121 4.1419 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5122 3.7988 -3.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5123 3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5124 2.6113 -3.5650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5125 2.9084 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5126 2.1015 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5127 1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5128 1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5129 0.4875 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5130 0.7846 -0.2549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5131 0.0000 0.0000 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
5132 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5133 -0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5134 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5135 -1.4084 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5136 0.7846 1.0799 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5137 0.4491 1.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5138 1.4991 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5139 1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5140 1.9883 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5141 1.9883 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5142 1 2 1 0 0 0 0
5143 2 3 1 0 0 0 0
5144 2 4 1 0 0 0 0
5145 2 5 1 0 0 0 0
5146 5 6 2 0 0 0 0
5147 5 7 1 0 0 0 0
5148 7 8 1 0 0 0 0
5149 8 9 1 0 0 0 0
5150 9 10 1 0 0 0 0
5151 10 11 2 0 0 0 0
5152 12 10 1 6 0 0 0
5153 12 13 1 0 0 0 0
5154 14 13 1 1 0 0 0
5155 14 15 1 0 0 0 0
5156 15 16 1 0 0 0 0
5157 13 16 1 0 0 0 0
5158 16 17 2 0 0 0 0
5159 14 18 1 0 0 0 0
5160 18 19 2 0 0 0 0
5161 18 20 2 0 0 0 0
5162 18 21 1 0 0 0 0
5163 12 21 1 0 0 0 0
5164 21 22 1 0 0 0 0
5165 21 23 1 0 0 0 0
5166 M END
5167 > <Name>
5168 Sulbactam pivoxil
5169
5170 > <MolecularFormula>
5171 C14H21NO7S
5172
5173 > <MolecularWeight>
5174 347.38
5175
5176 > <ExactMass>
5177 347.1039
5178
5179 > <HeavyAtoms>
5180 23
5181
5182 > <Rings>
5183 2
5184
5185 > <AromaticRings>
5186 0
5187
5188 > <MolecularVolume>
5189 309.16
5190
5191 > <RotatableBonds>
5192 6
5193
5194 > <HydrogenBondDonors>
5195 0
5196
5197 > <HydrogenBondAcceptors>
5198 8
5199
5200 > <SLogP>
5201 2.15
5202
5203 > <SMR>
5204 80.12
5205
5206 > <TPSA>
5207 107.05
5208
5209 > <Fsp3Carbons>
5210 0.79
5211
5212 > <Sp3Carbons>
5213 11
5214
5215 > <MolecularComplexity>
5216 64
5217
5218 $$$$
5219 Alemcinal
5220 NPC 12051113412D
5221
5222 49 52 0 0 0 0 999 V2000
5223 6.1744 -4.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5224 6.9993 -4.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5225 7.3975 -4.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5226 5.7477 -4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5227 7.6059 -3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5228 7.3892 -5.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5229 5.9559 -5.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5230 6.1542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5231 6.9792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5232 5.9375 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5233 4.7058 -1.9741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5234 5.5297 -2.0162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5235 5.9739 -1.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5236 5.6025 -0.5941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5237 4.7786 -0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5238 4.4417 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5239 3.6207 0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5240 3.4462 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5241 2.6075 -2.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5242 3.4325 -2.1113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5243 2.6176 -0.6815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5244 2.1959 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5245 3.6417 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5246 4.5542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5247 5.1959 -3.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5248 3.0292 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5249 2.2000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5250 3.0125 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5251 6.7959 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5252 1.3959 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5253 2.0167 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5254 4.1167 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5255 5.3584 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5256 8.6250 -0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5257 8.6450 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5258 9.4699 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5259 9.8708 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5260 9.4551 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5261 8.6301 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5262 8.2209 -1.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5263 9.4208 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5264 8.6125 -1.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5265 9.8625 -0.7209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5266 10.4459 -0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5267 10.5750 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5268 10.5709 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5269 8.4292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5270 3.0084 -3.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5271 4.2750 -1.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5272 3 6 1 0 0 0 0
5273 24 25 2 0 0 0 0
5274 1 4 1 0 0 0 0
5275 17 26 1 0 0 0 0
5276 1 7 1 0 0 0 0
5277 21 27 1 1 0 0 0
5278 12 13 1 0 0 0 0
5279 20 28 1 1 0 0 0
5280 13 14 1 0 0 0 0
5281 13 29 1 1 0 0 0
5282 14 15 1 0 0 0 0
5283 22 30 1 6 0 0 0
5284 15 16 1 0 0 0 0
5285 19 31 1 6 0 0 0
5286 2 3 1 0 0 0 0
5287 15 32 1 6 0 0 0
5288 4 8 1 0 0 0 0
5289 15 33 1 1 0 0 0
5290 3 9 1 0 0 0 0
5291 14 34 1 6 0 0 0
5292 35 36 1 0 0 0 0
5293 16 17 1 0 0 0 0
5294 17 18 2 0 0 0 0
5295 19 20 1 0 0 0 0
5296 8 9 1 0 0 0 0
5297 8 10 1 0 0 0 0
5298 35 40 1 0 0 0 0
5299 36 37 1 0 0 0 0
5300 37 38 1 0 0 0 0
5301 38 39 1 0 0 0 0
5302 39 40 1 0 0 0 0
5303 39 34 1 0 0 0 0
5304 11 12 1 0 0 0 0
5305 38 41 1 0 0 0 0
5306 19 22 1 0 0 0 0
5307 35 42 1 0 0 0 0
5308 18 21 1 0 0 0 0
5309 37 43 1 0 0 0 0
5310 21 22 1 0 0 0 0
5311 43 44 1 0 0 0 0
5312 3 5 1 0 0 0 0
5313 43 45 1 0 0 0 0
5314 20 23 1 0 0 0 0
5315 45 46 1 0 0 0 0
5316 12 10 1 6 0 0 0
5317 1 2 1 0 0 0 0
5318 5 47 1 0 0 0 0
5319 18 32 1 0 0 0 0
5320 11 24 1 0 0 0 0
5321 28 48 1 0 0 0 0
5322 23 24 1 0 0 0 0
5323 11 49 1 6 0 0 0
5324 M END
5325 > <Name>
5326 Alemcinal
5327
5328 > <MolecularFormula>
5329 C38H67NO10
5330
5331 > <MolecularWeight>
5332 697.94
5333
5334 > <ExactMass>
5335 697.4765
5336
5337 > <HeavyAtoms>
5338 49
5339
5340 > <Rings>
5341 4
5342
5343 > <AromaticRings>
5344 0
5345
5346 > <MolecularVolume>
5347 710.14
5348
5349 > <RotatableBonds>
5350 8
5351
5352 > <HydrogenBondDonors>
5353 2
5354
5355 > <HydrogenBondAcceptors>
5356 11
5357
5358 > <SLogP>
5359 8.92
5360
5361 > <SMR>
5362 192.05
5363
5364 > <TPSA>
5365 133.66
5366
5367 > <Fsp3Carbons>
5368 0.92
5369
5370 > <Sp3Carbons>
5371 35
5372
5373 > <MolecularComplexity>
5374 64
5375
5376 $$$$
5377 Lobeline
5378 NPC 12051113412D
5379
5380 26 28 0 0 0 0 999 V2000
5381 -0.0172 0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5382 -0.0018 0.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5383 -0.7085 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5384 -1.4305 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5385 -2.1372 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5386 -2.1218 -1.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5387 -2.8592 0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5388 -2.8746 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5389 -3.5967 1.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5390 -4.3033 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5391 -4.2879 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5392 -3.5659 -0.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5393 -0.6931 -1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5394 0.0289 -1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5395 0.7356 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5396 0.7202 -0.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5397 1.4268 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5398 2.1489 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5399 2.1643 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5400 2.8556 0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5401 3.5776 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5402 4.2842 0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5403 4.2688 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5404 3.5469 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5405 2.8402 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5406 -2.1526 0.4714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5407 1 2 1 0 0 0 0
5408 2 3 1 0 0 0 0
5409 3 4 1 6 0 0 0
5410 4 5 1 0 0 0 0
5411 5 6 1 6 0 0 0
5412 5 7 1 0 0 0 0
5413 7 8 1 0 0 0 0
5414 8 9 2 0 0 0 0
5415 9 10 1 0 0 0 0
5416 10 11 2 0 0 0 0
5417 11 12 1 0 0 0 0
5418 7 12 2 0 0 0 0
5419 3 13 1 0 0 0 0
5420 13 14 1 0 0 0 0
5421 14 15 1 0 0 0 0
5422 15 16 1 0 0 0 0
5423 2 16 1 0 0 0 0
5424 16 17 1 6 0 0 0
5425 17 18 1 0 0 0 0
5426 18 19 2 0 0 0 0
5427 18 20 1 0 0 0 0
5428 20 21 1 0 0 0 0
5429 21 22 2 0 0 0 0
5430 22 23 1 0 0 0 0
5431 23 24 2 0 0 0 0
5432 24 25 1 0 0 0 0
5433 20 25 2 0 0 0 0
5434 5 26 1 1 0 0 0
5435 M END
5436 > <Name>
5437 Lobeline
5438
5439 > <MolecularFormula>
5440 C22H27NO2
5441
5442 > <MolecularWeight>
5443 337.46
5444
5445 > <ExactMass>
5446 337.2042
5447
5448 > <HeavyAtoms>
5449 25
5450
5451 > <Rings>
5452 3
5453
5454 > <AromaticRings>
5455 2
5456
5457 > <MolecularVolume>
5458 340.38
5459
5460 > <RotatableBonds>
5461 6
5462
5463 > <HydrogenBondDonors>
5464 1
5465
5466 > <HydrogenBondAcceptors>
5467 3
5468
5469 > <SLogP>
5470 4.81
5471
5472 > <SMR>
5473 101.62
5474
5475 > <TPSA>
5476 40.54
5477
5478 > <Fsp3Carbons>
5479 0.41
5480
5481 > <Sp3Carbons>
5482 9
5483
5484 > <MolecularComplexity>
5485 52
5486
5487 $$$$
5488 Loracarbef
5489 NPC 12051113412D
5490
5491 25 27 0 0 0 0 999 V2000
5492 2.2718 0.7769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5493 2.2718 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5494 1.4280 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5495 3.0267 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5496 1.4280 1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5497 2.9891 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5498 0.8780 0.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5499 3.7065 0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5500 3.0267 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5501 0.7346 1.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5502 3.7065 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5503 4.4443 0.3464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5504 2.3435 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5505 3.7304 -0.8936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5506 0.0376 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5507 -0.6899 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5508 0.0376 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5509 -1.4107 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5510 -0.6899 2.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5511 -2.1383 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5512 -1.4107 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5513 -2.8556 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5514 -2.1247 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5515 -2.8556 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5516 2.2718 2.3807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5517 1 2 1 0 0 0 0
5518 1 3 1 0 0 0 0
5519 1 4 1 0 0 0 0
5520 2 5 1 0 0 0 0
5521 2 6 1 0 0 0 0
5522 3 7 2 0 0 0 0
5523 4 8 2 0 0 0 0
5524 4 9 1 0 0 0 0
5525 5 10 1 1 0 0 0
5526 6 11 1 0 0 0 0
5527 8 12 1 0 0 0 0
5528 9 13 1 0 0 0 0
5529 9 14 2 0 0 0 0
5530 10 15 1 0 0 0 0
5531 15 16 1 0 0 0 0
5532 15 17 2 0 0 0 0
5533 16 18 1 0 0 0 0
5534 16 19 1 1 0 0 0
5535 18 20 1 0 0 0 0
5536 18 21 2 0 0 0 0
5537 20 22 2 0 0 0 0
5538 21 23 1 0 0 0 0
5539 22 24 1 0 0 0 0
5540 3 5 1 0 0 0 0
5541 8 11 1 0 0 0 0
5542 23 24 2 0 0 0 0
5543 2 25 1 6 0 0 0
5544 M END
5545 > <Name>
5546 Loracarbef
5547
5548 > <MolecularFormula>
5549 C16H16ClN3O4
5550
5551 > <MolecularWeight>
5552 349.77
5553
5554 > <ExactMass>
5555 349.0829
5556
5557 > <HeavyAtoms>
5558 24
5559
5560 > <Rings>
5561 3
5562
5563 > <AromaticRings>
5564 1
5565
5566 > <MolecularVolume>
5567 302.27
5568
5569 > <RotatableBonds>
5570 4
5571
5572 > <HydrogenBondDonors>
5573 3
5574
5575 > <HydrogenBondAcceptors>
5576 7
5577
5578 > <SLogP>
5579 1.28
5580
5581 > <SMR>
5582 86.71
5583
5584 > <TPSA>
5585 112.73
5586
5587 > <Fsp3Carbons>
5588 0.31
5589
5590 > <Sp3Carbons>
5591 5
5592
5593 > <MolecularComplexity>
5594 57
5595
5596 $$$$
5597 Clobetasone
5598 NPC 12051113412D
5599
5600 30 33 0 0 0 0 999 V2000
5601 2.8945 -5.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5602 2.8945 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5603 3.6074 -6.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5604 3.6074 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5605 4.3200 -5.5349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5606 4.3210 -6.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5607 5.0329 -6.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5608 5.7482 -6.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5609 5.0308 -5.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5610 5.7429 -5.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5611 5.7507 -3.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5612 5.0316 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5613 6.4626 -4.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5614 6.4520 -5.1257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5615 7.7265 -4.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5616 7.2505 -4.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5617 2.1773 -6.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5618 4.3126 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5619 7.2460 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5620 7.9591 -2.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5621 6.5285 -2.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5622 7.9632 -3.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5623 5.0259 -5.9434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5624 6.4440 -5.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5625 8.5519 -4.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5626 6.4565 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5627 5.7350 -4.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5628 4.3126 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5629 7.9549 -1.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5630 7.2333 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5631 5 4 1 0 0 0 0
5632 5 6 1 0 0 0 0
5633 1 2 1 0 0 0 0
5634 2 17 2 0 0 0 0
5635 12 18 2 0 0 0 0
5636 5 9 1 0 0 0 0
5637 16 19 1 1 0 0 0
5638 6 7 1 0 0 0 0
5639 19 20 1 0 0 0 0
5640 7 8 1 0 0 0 0
5641 19 21 2 0 0 0 0
5642 8 10 1 0 0 0 0
5643 16 22 1 6 0 0 0
5644 9 10 1 0 0 0 0
5645 9 23 1 6 0 0 0
5646 14 24 1 6 0 0 0
5647 15 25 1 1 0 0 0
5648 1 4 2 0 0 0 0
5649 13 26 1 1 0 0 0
5650 2 3 1 0 0 0 0
5651 10 27 1 1 0 0 0
5652 9 12 1 0 0 0 0
5653 5 28 1 1 0 0 0
5654 10 14 1 0 0 0 0
5655 20 29 1 0 0 0 0
5656 13 11 1 0 0 0 0
5657 11 12 1 0 0 0 0
5658 3 6 2 0 0 0 0
5659 14 30 1 0 0 0 0
5660 13 14 1 0 0 0 0
5661 16 13 1 0 0 0 0
5662 30 15 1 0 0 0 0
5663 16 15 1 0 0 0 0
5664 M END
5665 > <Name>
5666 Clobetasone
5667
5668 > <MolecularFormula>
5669 C22H26ClFO4
5670
5671 > <MolecularWeight>
5672 408.89
5673
5674 > <ExactMass>
5675 408.1504
5676
5677 > <HeavyAtoms>
5678 28
5679
5680 > <Rings>
5681 4
5682
5683 > <AromaticRings>
5684 0
5685
5686 > <MolecularVolume>
5687 382.96
5688
5689 > <RotatableBonds>
5690 2
5691
5692 > <HydrogenBondDonors>
5693 1
5694
5695 > <HydrogenBondAcceptors>
5696 4
5697
5698 > <SLogP>
5699 4.21
5700
5701 > <SMR>
5702 104.09
5703
5704 > <TPSA>
5705 71.44
5706
5707 > <Fsp3Carbons>
5708 0.68
5709
5710 > <Sp3Carbons>
5711 15
5712
5713 > <MolecularComplexity>
5714 47
5715
5716 $$$$
5717 Estradiol cypionate
5718 NPC 12051113412D
5719
5720 32 36 0 0 0 0 999 V2000
5721 0.1753 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5722 -0.5430 -1.5329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5723 0.1753 -0.2956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5724 0.9658 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5725 -1.2511 -1.1170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5726 -0.5430 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5727 0.9658 -0.0378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5728 -0.5430 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5729 0.1272 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5730 1.4539 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5731 -1.9694 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5732 -1.2511 -0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5733 -1.2511 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5734 1.0311 0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5735 -1.9694 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5736 -2.6843 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5737 1.7838 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5738 -2.6843 -2.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5739 -3.4129 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5740 1.7666 1.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5741 2.5606 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5742 -3.4129 -2.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5743 2.4678 2.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5744 -4.1279 -2.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5745 2.4506 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5746 3.1036 3.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5747 1.7735 3.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5748 2.8321 4.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5749 2.0106 4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5750 0.1684 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5751 -0.5499 -0.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5752 -1.2580 -1.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5753 1 2 1 0 0 0 0
5754 1 3 1 0 0 0 0
5755 1 4 1 0 0 0 0
5756 2 5 1 0 0 0 0
5757 2 6 1 0 0 0 0
5758 3 7 1 0 0 0 0
5759 3 8 1 0 0 0 0
5760 3 9 1 1 0 0 0
5761 4 10 1 0 0 0 0
5762 5 11 1 0 0 0 0
5763 5 12 1 0 0 0 0
5764 6 13 1 0 0 0 0
5765 7 14 1 1 0 0 0
5766 11 15 2 0 0 0 0
5767 11 16 1 0 0 0 0
5768 14 17 1 0 0 0 0
5769 15 18 1 0 0 0 0
5770 16 19 2 0 0 0 0
5771 17 20 1 0 0 0 0
5772 17 21 2 0 0 0 0
5773 18 22 2 0 0 0 0
5774 20 23 1 0 0 0 0
5775 22 24 1 0 0 0 0
5776 23 25 1 0 0 0 0
5777 25 26 1 0 0 0 0
5778 25 27 1 0 0 0 0
5779 26 28 1 0 0 0 0
5780 27 29 1 0 0 0 0
5781 7 10 1 0 0 0 0
5782 8 12 1 0 0 0 0
5783 13 15 1 0 0 0 0
5784 19 22 1 0 0 0 0
5785 28 29 1 0 0 0 0
5786 1 30 1 6 0 0 0
5787 2 31 1 1 0 0 0
5788 5 32 1 6 0 0 0
5789 M END
5790 > <Name>
5791 Estradiol cypionate
5792
5793 > <MolecularFormula>
5794 C26H36O3
5795
5796 > <MolecularWeight>
5797 396.56
5798
5799 > <ExactMass>
5800 396.2664
5801
5802 > <HeavyAtoms>
5803 29
5804
5805 > <Rings>
5806 5
5807
5808 > <AromaticRings>
5809 1
5810
5811 > <MolecularVolume>
5812 401.47
5813
5814 > <RotatableBonds>
5815 5
5816
5817 > <HydrogenBondDonors>
5818 1
5819
5820 > <HydrogenBondAcceptors>
5821 3
5822
5823 > <SLogP>
5824 6.42
5825
5826 > <SMR>
5827 114.31
5828
5829 > <TPSA>
5830 46.53
5831
5832 > <Fsp3Carbons>
5833 0.73
5834
5835 > <Sp3Carbons>
5836 19
5837
5838 > <MolecularComplexity>
5839 42
5840
5841 $$$$
5842 Cilobamine
5843 NPC 12051113412D
5844
5845 21 23 0 0 0 0 999 V2000
5846 3.2270 -4.5203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5847 3.9637 -4.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5848 2.4150 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5849 2.7537 -3.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5850 3.2392 -5.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5851 4.3216 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5852 4.6854 -5.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5853 1.8748 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5854 2.1387 -5.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5855 3.5719 -4.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5856 3.0639 -3.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5857 3.5372 -3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5858 3.8672 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5859 5.4540 -4.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5860 1.0618 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5861 1.3258 -5.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5862 5.5922 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5863 6.1037 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5864 0.7865 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5865 0.5130 -3.5830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5866 -0.0168 -5.1447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5867 1 5 1 6 0 0 0
5868 2 6 1 0 0 0 0
5869 2 7 1 6 0 0 0
5870 3 8 2 0 0 0 0
5871 3 9 1 0 0 0 0
5872 4 10 1 0 0 0 0
5873 4 11 1 0 0 0 0
5874 6 12 1 0 0 0 0
5875 6 13 1 0 0 0 0
5876 7 14 1 0 0 0 0
5877 8 15 1 0 0 0 0
5878 9 16 2 0 0 0 0
5879 14 17 1 0 0 0 0
5880 14 18 1 0 0 0 0
5881 15 19 2 0 0 0 0
5882 15 20 1 0 0 0 0
5883 19 21 1 0 0 0 0
5884 10 12 1 0 0 0 0
5885 11 13 1 0 0 0 0
5886 16 19 1 0 0 0 0
5887 1 2 1 0 0 0 0
5888 1 3 1 0 0 0 0
5889 1 4 1 0 0 0 0
5890 M END
5891 > <Name>
5892 Cilobamine
5893
5894 > <MolecularFormula>
5895 C17H23Cl2NO
5896
5897 > <MolecularWeight>
5898 328.28
5899
5900 > <ExactMass>
5901 327.1157
5902
5903 > <HeavyAtoms>
5904 21
5905
5906 > <Rings>
5907 4
5908
5909 > <AromaticRings>
5910 1
5911
5912 > <MolecularVolume>
5913 293.17
5914
5915 > <RotatableBonds>
5916 3
5917
5918 > <HydrogenBondDonors>
5919 2
5920
5921 > <HydrogenBondAcceptors>
5922 2
5923
5924 > <SLogP>
5925 4.94
5926
5927 > <SMR>
5928 88.89
5929
5930 > <TPSA>
5931 32.26
5932
5933 > <Fsp3Carbons>
5934 0.65
5935
5936 > <Sp3Carbons>
5937 11
5938
5939 > <MolecularComplexity>
5940 53
5941
5942 $$$$
5943 Sitagliptin
5944 NPC 12051113412D
5945
5946 28 30 0 0 1 0 999 V2000
5947 -0.9659 1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5948 -1.0663 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5949 -0.4073 0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5950 0.3521 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5951 0.4524 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5952 1.0110 -0.1093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5953 0.9107 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5954 1.5696 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5955 2.3290 -1.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5956 2.4294 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5957 1.7704 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5958 3.2392 -0.1256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5959 3.6393 -0.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5960 3.0768 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5961 3.2344 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5962 4.0442 -2.1028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5963 2.4245 -2.4180 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5964 3.3919 -3.0702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5965 -1.8256 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5966 -2.4846 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5967 -2.3842 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5968 -3.0432 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5969 -2.9428 2.8688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5970 -3.8025 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5971 -4.4615 2.2238 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5972 -3.9029 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5973 -3.2439 0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5974 -3.3443 -0.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5975 2 1 1 1 0 0 0
5976 2 3 1 0 0 0 0
5977 3 4 1 0 0 0 0
5978 4 5 2 0 0 0 0
5979 4 6 1 0 0 0 0
5980 6 7 1 0 0 0 0
5981 7 8 1 0 0 0 0
5982 8 9 1 0 0 0 0
5983 9 10 1 0 0 0 0
5984 10 11 1 0 0 0 0
5985 6 11 1 0 0 0 0
5986 10 12 2 0 0 0 0
5987 12 13 1 0 0 0 0
5988 13 14 2 0 0 0 0
5989 9 14 1 0 0 0 0
5990 14 15 1 0 0 0 0
5991 15 16 1 0 0 0 0
5992 15 17 1 0 0 0 0
5993 15 18 1 0 0 0 0
5994 2 19 1 0 0 0 0
5995 19 20 1 0 0 0 0
5996 20 21 1 0 0 0 0
5997 21 22 2 0 0 0 0
5998 22 23 1 0 0 0 0
5999 22 24 1 0 0 0 0
6000 24 25 1 0 0 0 0
6001 24 26 2 0 0 0 0
6002 26 27 1 0 0 0 0
6003 20 27 2 0 0 0 0
6004 27 28 1 0 0 0 0
6005 M END
6006 > <Name>
6007 Sitagliptin
6008
6009 > <MolecularFormula>
6010 C16H15F6N5O
6011
6012 > <MolecularWeight>
6013 407.31
6014
6015 > <ExactMass>
6016 407.1181
6017
6018 > <HeavyAtoms>
6019 28
6020
6021 > <Rings>
6022 3
6023
6024 > <AromaticRings>
6025 2
6026
6027 > <MolecularVolume>
6028 310.85
6029
6030 > <RotatableBonds>
6031 5
6032
6033 > <HydrogenBondDonors>
6034 1
6035
6036 > <HydrogenBondAcceptors>
6037 6
6038
6039 > <SLogP>
6040 2.59
6041
6042 > <SMR>
6043 84.06
6044
6045 > <TPSA>
6046 77.04
6047
6048 > <Fsp3Carbons>
6049 0.44
6050
6051 > <Sp3Carbons>
6052 7
6053
6054 > <MolecularComplexity>
6055 67
6056
6057 $$$$
6058 Doxibetasol
6059 NPC 12051113412D
6060
6061 29 32 0 0 0 0 999 V2000
6062 -1.5042 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6063 -1.5042 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6064 -0.7921 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6065 -0.7921 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6066 -0.0801 -1.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6067 -0.0791 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6068 0.6320 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6069 1.3465 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6070 0.6299 -1.2801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6071 1.3451 -1.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6072 1.3530 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6073 0.6307 -0.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6074 2.0682 -0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6075 2.0580 -1.2917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6076 3.3325 -0.8949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6077 2.8558 -0.2215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6078 -2.2208 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6079 -0.0875 -0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6080 -0.0875 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6081 1.3375 -0.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6082 2.0625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6083 3.8212 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6084 4.1545 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6085 2.8483 0.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6086 0.6250 -2.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6087 2.0500 -2.1167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6088 3.8171 1.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6089 4.5337 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6090 2.8394 -1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6091 1 2 1 0 0 0 0
6092 1 4 2 0 0 0 0
6093 2 3 1 0 0 0 0
6094 5 9 1 0 0 0 0
6095 6 7 1 0 0 0 0
6096 7 8 1 0 0 0 0
6097 2 17 2 0 0 0 0
6098 8 10 1 0 0 0 0
6099 5 18 1 1 0 0 0
6100 9 10 1 0 0 0 0
6101 12 19 1 1 0 0 0
6102 3 6 2 0 0 0 0
6103 10 20 1 1 0 0 0
6104 5 4 1 0 0 0 0
6105 13 21 1 1 0 0 0
6106 5 6 1 0 0 0 0
6107 16 22 1 1 0 0 0
6108 15 23 1 1 0 0 0
6109 9 12 1 0 0 0 0
6110 16 24 1 6 0 0 0
6111 10 14 1 0 0 0 0
6112 9 25 1 6 0 0 0
6113 13 11 1 0 0 0 0
6114 14 26 1 6 0 0 0
6115 11 12 1 0 0 0 0
6116 22 27 2 0 0 0 0
6117 22 28 1 0 0 0 0
6118 14 29 1 0 0 0 0
6119 13 14 1 0 0 0 0
6120 16 13 1 0 0 0 0
6121 29 15 1 0 0 0 0
6122 16 15 1 0 0 0 0
6123 M END
6124 > <Name>
6125 Doxibetasol
6126
6127 > <MolecularFormula>
6128 C22H29FO4
6129
6130 > <MolecularWeight>
6131 376.46
6132
6133 > <ExactMass>
6134 376.2050
6135
6136 > <HeavyAtoms>
6137 27
6138
6139 > <Rings>
6140 4
6141
6142 > <AromaticRings>
6143 0
6144
6145 > <MolecularVolume>
6146 370.39
6147
6148 > <RotatableBonds>
6149 1
6150
6151 > <HydrogenBondDonors>
6152 2
6153
6154 > <HydrogenBondAcceptors>
6155 4
6156
6157 > <SLogP>
6158 3.78
6159
6160 > <SMR>
6161 100.07
6162
6163 > <TPSA>
6164 74.60
6165
6166 > <Fsp3Carbons>
6167 0.73
6168
6169 > <Sp3Carbons>
6170 16
6171
6172 > <MolecularComplexity>
6173 46
6174
6175 $$$$
6176 Fazadinium
6177 NPC 12051113412D
6178
6179 34 39 0 0 0 0 999 V2000
6180 -0.8556 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6181 -1.1105 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6182 -0.6256 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6183 0.1994 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6184 0.6119 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6185 1.4369 -2.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6186 1.8494 -1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6187 1.4369 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6188 0.6119 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6189 -1.1105 -0.7235 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6190 -0.8556 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6191 -0.0486 0.2326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6192 0.2064 1.0173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6193 0.9910 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6194 0.9910 2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6195 1.6584 2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6196 0.2064 2.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6197 -0.1292 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6198 -0.9497 3.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6199 -1.4346 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6200 -1.0990 1.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6201 -0.2786 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6202 1.6584 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6203 1.5722 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6204 2.2396 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6205 2.9933 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6206 3.0795 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6207 2.4121 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6208 -1.8951 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6209 -2.6096 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6210 -3.3241 -0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6211 -3.3241 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6212 -2.6096 -2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6213 -1.8951 -1.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6214 1 2 1 0 0 0 0
6215 2 3 2 0 0 0 0
6216 3 4 1 0 0 0 0
6217 4 5 1 0 0 0 0
6218 5 6 2 0 0 0 0
6219 6 7 1 0 0 0 0
6220 7 8 2 0 0 0 0
6221 8 9 1 0 0 0 0
6222 4 9 2 0 0 0 0
6223 3 10 1 0 0 0 0
6224 11 10 1 0 0 0 0
6225 11 12 2 0 0 0 0
6226 12 13 1 0 0 0 0
6227 13 14 1 0 0 0 0
6228 14 15 2 0 0 0 0
6229 15 16 1 0 0 0 0
6230 15 17 1 0 0 0 0
6231 17 18 1 0 0 0 0
6232 18 19 2 0 0 0 0
6233 19 20 1 0 0 0 0
6234 20 21 2 0 0 0 0
6235 21 22 1 0 0 0 0
6236 13 22 2 0 0 0 0
6237 17 22 1 0 0 0 0
6238 14 23 1 0 0 0 0
6239 23 24 1 0 0 0 0
6240 24 25 2 0 0 0 0
6241 25 26 1 0 0 0 0
6242 26 27 2 0 0 0 0
6243 27 28 1 0 0 0 0
6244 23 28 2 0 0 0 0
6245 10 29 2 0 0 0 0
6246 29 30 1 0 0 0 0
6247 30 31 2 0 0 0 0
6248 31 32 1 0 0 0 0
6249 32 33 2 0 0 0 0
6250 33 34 1 0 0 0 0
6251 2 34 1 0 0 0 0
6252 29 34 1 0 0 0 0
6253 M CHG 2 10 1 13 1
6254 M END
6255 > <Name>
6256 Fazadinium
6257
6258 > <MolecularFormula>
6259 C28H24N6+2
6260
6261 > <MolecularWeight>
6262 444.53
6263
6264 > <ExactMass>
6265 444.2062
6266
6267 > <HeavyAtoms>
6268 34
6269
6270 > <Rings>
6271 6
6272
6273 > <AromaticRings>
6274 4
6275
6276 > <MolecularVolume>
6277 404.24
6278
6279 > <RotatableBonds>
6280 4
6281
6282 > <HydrogenBondDonors>
6283 0
6284
6285 > <HydrogenBondAcceptors>
6286 6
6287
6288 > <SLogP>
6289 6.77
6290
6291 > <SMR>
6292 138.25
6293
6294 > <TPSA>
6295 42.34
6296
6297 > <Fsp3Carbons>
6298 0.07
6299
6300 > <Sp3Carbons>
6301 2
6302
6303 > <MolecularComplexity>
6304 49
6305
6306 $$$$
6307 Protokylol
6308 NPC 12051113412D
6309
6310 24 26 0 0 0 0 999 V2000
6311 -0.4771 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6312 -0.4771 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6313 -1.1916 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6314 -1.9061 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6315 -1.9061 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6316 -2.6205 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6317 -3.3350 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6318 -4.1196 0.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6319 -4.6045 0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6320 -4.1196 -0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6321 -3.3350 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6322 -2.6205 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6323 0.2374 -0.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6324 0.9518 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6325 1.6663 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6326 1.6663 -1.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6327 2.3808 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6328 3.0952 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6329 3.8097 -0.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6330 3.8097 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6331 4.5242 0.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6332 3.0952 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6333 3.0952 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6334 2.3808 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6335 1 2 1 0 0 0 0
6336 2 3 1 0 0 0 0
6337 3 4 1 0 0 0 0
6338 4 5 1 0 0 0 0
6339 5 6 2 0 0 0 0
6340 6 7 1 0 0 0 0
6341 7 8 1 0 0 0 0
6342 8 9 1 0 0 0 0
6343 9 10 1 0 0 0 0
6344 10 11 1 0 0 0 0
6345 7 11 2 0 0 0 0
6346 11 12 1 0 0 0 0
6347 4 12 2 0 0 0 0
6348 2 13 1 0 0 0 0
6349 13 14 1 0 0 0 0
6350 14 15 1 0 0 0 0
6351 15 16 1 0 0 0 0
6352 15 17 1 0 0 0 0
6353 17 18 1 0 0 0 0
6354 18 19 2 0 0 0 0
6355 19 20 1 0 0 0 0
6356 20 21 1 0 0 0 0
6357 20 22 2 0 0 0 0
6358 22 23 1 0 0 0 0
6359 22 24 1 0 0 0 0
6360 17 24 2 0 0 0 0
6361 M END
6362 > <Name>
6363 Protokylol
6364
6365 > <MolecularFormula>
6366 C18H21NO5
6367
6368 > <MolecularWeight>
6369 331.36
6370
6371 > <ExactMass>
6372 331.1420
6373
6374 > <HeavyAtoms>
6375 24
6376
6377 > <Rings>
6378 3
6379
6380 > <AromaticRings>
6381 2
6382
6383 > <MolecularVolume>
6384 300.19
6385
6386 > <RotatableBonds>
6387 6
6388
6389 > <HydrogenBondDonors>
6390 4
6391
6392 > <HydrogenBondAcceptors>
6393 6
6394
6395 > <SLogP>
6396 2.65
6397
6398 > <SMR>
6399 89.47
6400
6401 > <TPSA>
6402 95.32
6403
6404 > <Fsp3Carbons>
6405 0.33
6406
6407 > <Sp3Carbons>
6408 6
6409
6410 > <MolecularComplexity>
6411 56
6412
6413 $$$$
6414 Methylprednisolone aceponate
6415 NPC 12051113412D
6416
6417 38 41 0 0 0 0 999 V2000
6418 -1.2722 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6419 -1.2734 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6420 -0.5586 -2.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6421 -0.5604 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6422 0.1545 -1.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6423 0.1538 -2.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6424 0.8670 -2.7084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6425 1.5855 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6426 0.8638 -1.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6427 1.5823 -1.4717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6428 1.5936 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6429 0.8699 -0.2264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6430 2.3033 -0.2349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6431 2.2961 -1.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6432 3.0829 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6433 3.5722 -0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6434 3.0935 0.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6435 -1.9882 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6436 0.1676 -0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6437 0.2934 0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6438 1.5917 -0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6439 2.3238 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6440 1.4573 -3.2848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6441 0.2330 -3.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6442 0.8762 -1.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6443 2.3220 -1.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6444 3.3500 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6445 3.9193 0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6446 4.1577 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6447 2.8006 1.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6448 4.4160 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6449 4.3234 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6450 5.1483 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6451 3.9025 -1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6452 5.5524 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6453 5.2237 1.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6454 5.7731 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6455 5.4819 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6456 7 8 1 0 0 0 0
6457 2 18 2 0 0 0 0
6458 8 10 1 0 0 0 0
6459 5 19 1 1 0 0 0
6460 9 10 1 0 0 0 0
6461 12 20 1 1 0 0 0
6462 5 4 1 0 0 0 0
6463 10 21 1 1 0 0 0
6464 4 1 2 0 0 0 0
6465 13 22 1 1 0 0 0
6466 5 6 1 0 0 0 0
6467 7 23 1 1 0 0 0
6468 7 24 1 6 0 0 0
6469 9 12 1 0 0 0 0
6470 9 25 1 6 0 0 0
6471 10 14 1 0 0 0 0
6472 14 26 1 6 0 0 0
6473 13 11 1 0 0 0 0
6474 17 27 1 0 0 0 0
6475 11 12 1 0 0 0 0
6476 17 28 1 6 0 0 0
6477 13 14 1 0 0 0 0
6478 27 29 1 0 0 0 0
6479 2 3 1 0 0 0 0
6480 27 30 2 0 0 0 0
6481 3 6 2 0 0 0 0
6482 29 31 1 0 0 0 0
6483 1 2 1 0 0 0 0
6484 28 32 1 0 0 0 0
6485 5 9 1 0 0 0 0
6486 32 33 1 0 0 0 0
6487 6 7 1 0 0 0 0
6488 32 34 2 0 0 0 0
6489 14 15 1 0 0 0 0
6490 33 35 1 0 0 0 0
6491 15 16 1 0 0 0 0
6492 31 36 1 0 0 0 0
6493 16 17 1 0 0 0 0
6494 36 37 2 0 0 0 0
6495 17 13 1 0 0 0 0
6496 36 38 1 0 0 0 0
6497 M END
6498 > <Name>
6499 Methylprednisolone aceponate
6500
6501 > <MolecularFormula>
6502 C27H36O7
6503
6504 > <MolecularWeight>
6505 472.57
6506
6507 > <ExactMass>
6508 472.2461
6509
6510 > <HeavyAtoms>
6511 34
6512
6513 > <Rings>
6514 4
6515
6516 > <AromaticRings>
6517 0
6518
6519 > <MolecularVolume>
6520 471.91
6521
6522 > <RotatableBonds>
6523 7
6524
6525 > <HydrogenBondDonors>
6526 1
6527
6528 > <HydrogenBondAcceptors>
6529 7
6530
6531 > <SLogP>
6532 4.19
6533
6534 > <SMR>
6535 124.82
6536
6537 > <TPSA>
6538 106.97
6539
6540 > <Fsp3Carbons>
6541 0.70
6542
6543 > <Sp3Carbons>
6544 19
6545
6546 > <MolecularComplexity>
6547 47
6548
6549 $$$$
6550 Raclopride
6551 NPC 12051113412D
6552
6553 22 23 0 0 0 0 999 V2000
6554 1.1156 0.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6555 1.1156 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6556 1.8213 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6557 0.3859 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6558 1.7834 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6559 0.3859 -1.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6560 2.5511 0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6561 1.8350 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6562 -0.3232 0.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6563 0.3859 1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6564 2.5511 -0.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6565 1.7834 -1.9414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6566 0.3859 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6567 3.2808 0.5507 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6568 -1.0427 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6569 -1.7483 0.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6570 -2.5194 0.4991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6571 -1.8482 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6572 -3.0702 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6573 -2.6916 1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6574 -2.6572 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6575 -3.4764 1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6576 1 2 1 0 0 0 0
6577 1 3 2 0 0 0 0
6578 1 4 1 0 0 0 0
6579 2 5 2 0 0 0 0
6580 2 6 1 0 0 0 0
6581 3 7 1 0 0 0 0
6582 3 8 1 0 0 0 0
6583 4 9 1 0 0 0 0
6584 4 10 2 0 0 0 0
6585 5 11 1 0 0 0 0
6586 5 12 1 0 0 0 0
6587 6 13 1 0 0 0 0
6588 7 14 1 0 0 0 0
6589 9 15 1 0 0 0 0
6590 16 15 1 6 0 0 0
6591 16 17 1 0 0 0 0
6592 16 18 1 0 0 0 0
6593 17 19 1 0 0 0 0
6594 17 20 1 0 0 0 0
6595 18 21 1 0 0 0 0
6596 20 22 1 0 0 0 0
6597 7 11 2 0 0 0 0
6598 19 21 1 0 0 0 0
6599 M END
6600 > <Name>
6601 Raclopride
6602
6603 > <MolecularFormula>
6604 C15H20Cl2N2O3
6605
6606 > <MolecularWeight>
6607 347.24
6608
6609 > <ExactMass>
6610 346.0851
6611
6612 > <HeavyAtoms>
6613 22
6614
6615 > <Rings>
6616 2
6617
6618 > <AromaticRings>
6619 1
6620
6621 > <MolecularVolume>
6622 300.67
6623
6624 > <RotatableBonds>
6625 5
6626
6627 > <HydrogenBondDonors>
6628 2
6629
6630 > <HydrogenBondAcceptors>
6631 5
6632
6633 > <SLogP>
6634 4.06
6635
6636 > <SMR>
6637 89.26
6638
6639 > <TPSA>
6640 61.80
6641
6642 > <Fsp3Carbons>
6643 0.53
6644
6645 > <Sp3Carbons>
6646 8
6647
6648 > <MolecularComplexity>
6649 66
6650
6651 $$$$
6652 Clotixamide
6653 NPC 12051113412D
6654
6655 30 33 0 0 0 0 999 V2000
6656 -1.3813 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6657 -2.0958 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6658 -0.6668 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6659 -1.3813 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6660 -2.0958 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6661 -2.8103 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6662 -0.6668 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6663 0.0476 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6664 -0.6668 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6665 -1.3813 -2.7225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6666 -2.8103 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6667 -3.5247 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6668 0.0476 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6669 0.7621 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6670 -0.6668 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6671 -3.5247 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6672 -4.2392 -1.0725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6673 0.7621 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6674 0.0476 1.4025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6675 0.7621 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6676 0.0476 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6677 1.4766 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6678 0.7621 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6679 1.4766 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6680 2.1910 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6681 2.9055 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6682 3.6200 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6683 4.3345 2.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6684 3.6200 3.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6685 5.0489 2.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6686 1 2 1 0 0 0 0
6687 1 3 1 0 0 0 0
6688 1 4 2 0 0 0 0
6689 2 5 1 0 0 0 0
6690 2 6 2 0 0 0 0
6691 3 7 2 0 0 0 0
6692 3 8 1 0 0 0 0
6693 4 9 1 0 0 0 0
6694 5 10 1 0 0 0 0
6695 5 11 2 0 0 0 0
6696 6 12 1 0 0 0 0
6697 7 13 1 0 0 0 0
6698 8 14 2 0 0 0 0
6699 9 15 1 0 0 0 0
6700 11 16 1 0 0 0 0
6701 12 17 1 0 0 0 0
6702 13 18 2 0 0 0 0
6703 15 19 1 0 0 0 0
6704 19 20 1 0 0 0 0
6705 19 21 1 0 0 0 0
6706 20 22 1 0 0 0 0
6707 21 23 1 0 0 0 0
6708 22 24 1 0 0 0 0
6709 24 25 1 0 0 0 0
6710 25 26 1 0 0 0 0
6711 26 27 1 0 0 0 0
6712 27 28 1 0 0 0 0
6713 27 29 2 0 0 0 0
6714 28 30 1 0 0 0 0
6715 7 10 1 0 0 0 0
6716 12 16 2 0 0 0 0
6717 14 18 1 0 0 0 0
6718 23 24 1 0 0 0 0
6719 M END
6720 > <Name>
6721 Clotixamide
6722
6723 > <MolecularFormula>
6724 C24H28ClN3OS
6725
6726 > <MolecularWeight>
6727 442.02
6728
6729 > <ExactMass>
6730 441.1642
6731
6732 > <HeavyAtoms>
6733 30
6734
6735 > <Rings>
6736 4
6737
6738 > <AromaticRings>
6739 2
6740
6741 > <MolecularVolume>
6742 406.91
6743
6744 > <RotatableBonds>
6745 6
6746
6747 > <HydrogenBondDonors>
6748 1
6749
6750 > <HydrogenBondAcceptors>
6751 4
6752
6753 > <SLogP>
6754 6.09
6755
6756 > <SMR>
6757 128.22
6758
6759 > <TPSA>
6760 35.58
6761
6762 > <Fsp3Carbons>
6763 0.38
6764
6765 > <Sp3Carbons>
6766 9
6767
6768 > <MolecularComplexity>
6769 66
6770
6771 $$$$
6772 Rapacuronium
6773 NPC 12051113412D
6774
6775 43 48 0 0 1 0 999 V2000
6776 3.8077 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6777 3.0007 -2.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6778 2.7458 -1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6779 3.2978 -1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6780 1.9388 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6781 1.6839 -1.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6782 2.1688 -0.3761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6783 1.6839 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6784 0.8992 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6785 0.1848 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6786 0.1848 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6787 -0.5297 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6788 -1.2442 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6789 -1.9587 1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6790 -2.6731 1.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6791 -3.3876 1.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6792 -3.3876 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6793 -2.6731 2.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6794 -4.1021 2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6795 -2.6731 0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6796 -1.9587 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6797 -1.2442 0.4489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6798 -1.2442 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6799 -0.5297 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6800 -0.5297 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6801 0.1848 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6802 0.8992 -0.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6803 0.8405 -1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6804 -3.3876 0.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6805 -4.1021 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6806 -4.8165 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6807 -4.8165 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6808 -4.1021 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6809 -3.3876 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6810 2.9938 -0.3761 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6811 2.5813 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6812 1.8668 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6813 1.8668 1.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6814 3.4063 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6815 4.2313 -1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6816 4.6438 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6817 4.2313 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6818 3.4063 0.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6819 1 2 1 0 0 0 0
6820 2 3 1 0 0 0 0
6821 3 4 2 0 0 0 0
6822 3 5 1 0 0 0 0
6823 6 5 1 1 0 0 0
6824 6 7 1 0 0 0 0
6825 7 8 1 1 0 0 0
6826 8 9 1 0 0 0 0
6827 9 10 1 0 0 0 0
6828 10 11 1 0 0 0 0
6829 11 12 1 0 0 0 0
6830 12 13 1 0 0 0 0
6831 13 14 1 1 0 0 0
6832 14 15 1 0 0 0 0
6833 15 16 1 1 0 0 0
6834 16 17 1 0 0 0 0
6835 17 18 1 0 0 0 0
6836 17 19 2 0 0 0 0
6837 15 20 1 0 0 0 0
6838 20 21 1 1 0 0 0
6839 21 22 1 0 0 0 0
6840 13 22 1 0 0 0 0
6841 22 23 1 1 0 0 0
6842 22 24 1 0 0 0 0
6843 10 24 1 0 0 0 0
6844 24 25 1 0 0 0 0
6845 25 26 1 0 0 0 0
6846 26 27 1 0 0 0 0
6847 6 27 1 0 0 0 0
6848 9 27 1 0 0 0 0
6849 27 28 1 6 0 0 0
6850 20 29 1 0 0 0 0
6851 29 30 1 0 0 0 0
6852 30 31 1 0 0 0 0
6853 31 32 1 0 0 0 0
6854 32 33 1 0 0 0 0
6855 33 34 1 0 0 0 0
6856 29 34 1 0 0 0 0
6857 7 35 1 0 0 0 0
6858 35 36 1 0 0 0 0
6859 36 37 1 0 0 0 0
6860 37 38 2 0 0 0 0
6861 35 39 1 0 0 0 0
6862 39 40 1 0 0 0 0
6863 40 41 1 0 0 0 0
6864 41 42 1 0 0 0 0
6865 42 43 1 0 0 0 0
6866 35 43 1 0 0 0 0
6867 M CHG 1 35 1
6868 M END
6869 > <Name>
6870 Rapacuronium
6871
6872 > <MolecularFormula>
6873 C37H61N2O4+
6874
6875 > <MolecularWeight>
6876 597.89
6877
6878 > <ExactMass>
6879 597.4631
6880
6881 > <HeavyAtoms>
6882 43
6883
6884 > <Rings>
6885 6
6886
6887 > <AromaticRings>
6888 0
6889
6890 > <MolecularVolume>
6891 625.06
6892
6893 > <RotatableBonds>
6894 9
6895
6896 > <HydrogenBondDonors>
6897 0
6898
6899 > <HydrogenBondAcceptors>
6900 6
6901
6902 > <SLogP>
6903 9.48
6904
6905 > <SMR>
6906 174.63
6907
6908 > <TPSA>
6909 55.84
6910
6911 > <Fsp3Carbons>
6912 0.89
6913
6914 > <Sp3Carbons>
6915 33
6916
6917 > <MolecularComplexity>
6918 58
6919
6920 $$$$
6921 Atropine n-oxide
6922 NPC 12051113412D
6923
6924 22 24 0 0 1 0 999 V2000
6925 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6926 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6927 -0.3203 -0.0281 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6928 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6929 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6930 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6931 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6932 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6933 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6934 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6935 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6936 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6937 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6938 2.5379 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6939 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6940 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6941 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6942 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6943 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6944 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6945 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6946 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6947 1 2 1 0 0 0 0
6948 2 3 1 0 0 0 0
6949 2 4 1 0 0 0 0
6950 4 5 1 0 0 0 0
6951 5 6 1 0 0 0 0
6952 6 7 1 0 0 0 0
6953 2 7 1 0 0 0 0
6954 7 8 1 1 0 0 0
6955 8 9 1 0 0 0 0
6956 9 10 1 0 0 0 0
6957 4 10 1 6 0 0 0
6958 9 11 1 1 0 0 0
6959 11 12 1 0 0 0 0
6960 12 13 2 0 0 0 0
6961 12 14 1 0 0 0 0
6962 14 15 1 0 0 0 0
6963 15 16 1 0 0 0 0
6964 14 17 1 0 0 0 0
6965 17 18 2 0 0 0 0
6966 18 19 1 0 0 0 0
6967 19 20 2 0 0 0 0
6968 20 21 1 0 0 0 0
6969 21 22 2 0 0 0 0
6970 17 22 1 0 0 0 0
6971 M CHG 2 2 1 3 -1
6972 M END
6973 > <Name>
6974 Atropine n-oxide
6975
6976 > <MolecularFormula>
6977 C17H23NO4
6978
6979 > <MolecularWeight>
6980 305.37
6981
6982 > <ExactMass>
6983 305.1627
6984
6985 > <HeavyAtoms>
6986 22
6987
6988 > <Rings>
6989 3
6990
6991 > <AromaticRings>
6992 1
6993
6994 > <MolecularVolume>
6995 290.28
6996
6997 > <RotatableBonds>
6998 5
6999
7000 > <HydrogenBondDonors>
7001 1
7002
7003 > <HydrogenBondAcceptors>
7004 5
7005
7006 > <SLogP>
7007 3.09
7008
7009 > <SMR>
7010 83.77
7011
7012 > <TPSA>
7013 69.59
7014
7015 > <Fsp3Carbons>
7016 0.59
7017
7018 > <Sp3Carbons>
7019 10
7020
7021 > <MolecularComplexity>
7022 67
7023
7024 $$$$
7025 Cefovecin
7026 NPC 12051113412D
7027
7028 31 34 0 0 0 0 999 V2000
7029 3.1170 -1.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7030 2.3908 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7031 1.6887 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7032 1.7129 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7033 2.4390 0.0987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7034 3.1411 -0.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7035 3.9657 -0.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7036 3.9417 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7037 2.3667 -2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7038 1.6405 -2.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7039 3.0688 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7040 0.2189 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7041 0.9625 -1.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7042 0.8523 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7043 0.0406 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7044 -0.3508 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7045 4.5078 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7046 4.5659 0.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7047 5.3562 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7048 5.5463 -0.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7049 5.9564 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7050 6.7466 0.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7051 7.3468 0.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7052 7.1567 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7053 5.0723 2.4800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7054 5.8751 2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7055 6.3039 1.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7056 5.7662 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7057 5.0050 1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7058 6.1930 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7059 3.3778 0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7060 1 2 1 0 0 0 0
7061 2 3 2 0 0 0 0
7062 3 4 1 0 0 0 0
7063 4 5 1 0 0 0 0
7064 5 6 1 0 0 0 0
7065 6 7 1 0 0 0 0
7066 7 8 1 0 0 0 0
7067 1 8 1 0 0 0 0
7068 1 6 1 0 0 0 0
7069 9 10 2 0 0 0 0
7070 9 11 1 0 0 0 0
7071 2 9 1 0 0 0 0
7072 12 13 1 0 0 0 0
7073 13 14 1 0 0 0 0
7074 14 15 1 0 0 0 0
7075 15 16 1 0 0 0 0
7076 12 16 1 0 0 0 0
7077 13 3 1 6 0 0 0
7078 8 17 2 0 0 0 0
7079 19 20 2 0 0 0 0
7080 19 21 1 0 0 0 0
7081 23 24 1 0 0 0 0
7082 22 23 1 0 0 0 0
7083 21 22 2 0 0 0 0
7084 25 26 1 0 0 0 0
7085 26 27 2 0 0 0 0
7086 27 28 1 0 0 0 0
7087 28 29 2 0 0 0 0
7088 25 29 1 0 0 0 0
7089 26 30 1 0 0 0 0
7090 21 28 1 0 0 0 0
7091 18 19 1 0 0 0 0
7092 7 18 1 6 0 0 0
7093 6 31 1 1 0 0 0
7094 M END
7095 > <Name>
7096 Cefovecin
7097
7098 > <MolecularFormula>
7099 C17H19N5O6S2
7100
7101 > <MolecularWeight>
7102 453.49
7103
7104 > <ExactMass>
7105 453.0777
7106
7107 > <HeavyAtoms>
7108 30
7109
7110 > <Rings>
7111 4
7112
7113 > <AromaticRings>
7114 1
7115
7116 > <MolecularVolume>
7117 368.60
7118
7119 > <RotatableBonds>
7120 6
7121
7122 > <HydrogenBondDonors>
7123 3
7124
7125 > <HydrogenBondAcceptors>
7126 11
7127
7128 > <SLogP>
7129 1.42
7130
7131 > <SMR>
7132 111.25
7133
7134 > <TPSA>
7135 158.51
7136
7137 > <Fsp3Carbons>
7138 0.47
7139
7140 > <Sp3Carbons>
7141 8
7142
7143 > <MolecularComplexity>
7144 83
7145
7146 $$$$
7147 Hetacillin
7148 NPC 12051113412D
7149
7150 28 31 0 0 0 0 999 V2000
7151 0.3585 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7152 1.1881 -0.1679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7153 -0.4358 0.0678 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
7154 0.3585 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7155 1.1881 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7156 1.9758 0.0904 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7157 -0.6844 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7158 -1.0782 -0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7159 -0.2356 -1.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7160 1.9758 -1.2430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7161 2.4633 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7162 -1.5142 0.8426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7163 -0.2034 1.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7164 -1.7693 0.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7165 -0.5618 -0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7166 -1.4884 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7167 2.2309 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7168 3.0768 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7169 3.0768 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7170 -2.0308 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7171 3.0413 -2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7172 1.6723 -2.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7173 -1.5270 2.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7174 -2.8249 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7175 -2.0502 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7176 -3.3383 2.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7177 -2.8702 2.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7178 1.1881 0.6571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7179 1 2 1 0 0 0 0
7180 1 3 1 1 0 0 0
7181 1 4 1 0 0 0 0
7182 2 5 1 0 0 0 0
7183 2 6 1 0 0 0 0
7184 3 7 1 0 0 0 0
7185 3 8 1 0 0 0 0
7186 4 9 2 0 0 0 0
7187 5 10 1 0 0 0 0
7188 6 11 1 0 0 0 0
7189 7 12 1 0 0 0 0
7190 7 13 2 0 0 0 0
7191 8 14 1 0 0 0 0
7192 8 15 1 0 0 0 0
7193 8 16 1 0 0 0 0
7194 10 17 1 6 0 0 0
7195 11 18 1 0 0 0 0
7196 11 19 1 0 0 0 0
7197 12 20 1 6 0 0 0
7198 17 21 1 0 0 0 0
7199 17 22 2 0 0 0 0
7200 20 23 2 0 0 0 0
7201 20 24 1 0 0 0 0
7202 23 25 1 0 0 0 0
7203 24 26 2 0 0 0 0
7204 25 27 2 0 0 0 0
7205 4 5 1 0 0 0 0
7206 10 11 1 0 0 0 0
7207 12 14 1 0 0 0 0
7208 26 27 1 0 0 0 0
7209 2 28 1 6 0 0 0
7210 M END
7211 > <Name>
7212 Hetacillin
7213
7214 > <MolecularFormula>
7215 C19H23N3O4S
7216
7217 > <MolecularWeight>
7218 389.47
7219
7220 > <ExactMass>
7221 389.1409
7222
7223 > <HeavyAtoms>
7224 27
7225
7226 > <Rings>
7227 4
7228
7229 > <AromaticRings>
7230 1
7231
7232 > <MolecularVolume>
7233 347.75
7234
7235 > <RotatableBonds>
7236 3
7237
7238 > <HydrogenBondDonors>
7239 2
7240
7241 > <HydrogenBondAcceptors>
7242 7
7243
7244 > <SLogP>
7245 2.84
7246
7247 > <SMR>
7248 103.32
7249
7250 > <TPSA>
7251 89.95
7252
7253 > <Fsp3Carbons>
7254 0.53
7255
7256 > <Sp3Carbons>
7257 10
7258
7259 > <MolecularComplexity>
7260 63
7261
7262 $$$$
7263 Reboxetine
7264 NPC 12051113412D
7265
7266 25 27 0 0 0 0 999 V2000
7267 -0.3723 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7268 -0.3734 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7269 0.3414 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7270 1.0578 -1.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7271 1.0550 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7272 0.3396 0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7273 0.3412 -2.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7274 -0.3734 -2.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7275 -0.3736 -3.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7276 1.7730 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7277 2.4868 -1.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7278 3.2019 -1.5193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7279 2.4855 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7280 3.1994 0.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7281 3.1985 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7282 2.4828 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7283 1.7667 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7284 1.7711 0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7285 3.1991 -2.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7286 3.9101 -2.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7287 4.6264 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7288 4.6271 -1.5222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7289 3.9115 -1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7290 3.1863 -0.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7291 1.7723 -0.6954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7292 13 14 2 0 0 0 0
7293 2 3 1 0 0 0 0
7294 14 15 1 0 0 0 0
7295 3 7 1 0 0 0 0
7296 15 16 2 0 0 0 0
7297 16 17 1 0 0 0 0
7298 7 8 1 0 0 0 0
7299 17 18 2 0 0 0 0
7300 18 13 1 0 0 0 0
7301 12 19 1 0 0 0 0
7302 3 4 2 0 0 0 0
7303 8 9 1 0 0 0 0
7304 1 2 2 0 0 0 0
7305 4 10 1 0 0 0 0
7306 4 5 1 0 0 0 0
7307 12 23 1 0 0 0 0
7308 19 20 1 0 0 0 0
7309 20 21 1 0 0 0 0
7310 21 22 1 0 0 0 0
7311 22 23 1 0 0 0 0
7312 10 11 1 0 0 0 0
7313 12 24 1 6 0 0 0
7314 11 12 1 0 0 0 0
7315 5 6 2 0 0 0 0
7316 11 13 1 0 0 0 0
7317 6 1 1 0 0 0 0
7318 11 25 1 6 0 0 0
7319 M END
7320 > <Name>
7321 Reboxetine
7322
7323 > <MolecularFormula>
7324 C19H23NO3
7325
7326 > <MolecularWeight>
7327 313.39
7328
7329 > <ExactMass>
7330 313.1678
7331
7332 > <HeavyAtoms>
7333 23
7334
7335 > <Rings>
7336 3
7337
7338 > <AromaticRings>
7339 2
7340
7341 > <MolecularVolume>
7342 299.91
7343
7344 > <RotatableBonds>
7345 6
7346
7347 > <HydrogenBondDonors>
7348 1
7349
7350 > <HydrogenBondAcceptors>
7351 4
7352
7353 > <SLogP>
7354 4.62
7355
7356 > <SMR>
7357 92.50
7358
7359 > <TPSA>
7360 41.79
7361
7362 > <Fsp3Carbons>
7363 0.37
7364
7365 > <Sp3Carbons>
7366 7
7367
7368 > <MolecularComplexity>
7369 57
7370
7371 $$$$
7372 Demeclocycline
7373 NPC 12051113412D
7374
7375 36 39 0 0 0 0 999 V2000
7376 5.3087 -4.2545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7377 5.3087 -3.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7378 6.0252 -4.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7379 4.5996 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7380 4.5996 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7381 6.0252 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7382 5.3107 -2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7383 6.7383 -4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7384 3.8790 -4.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7385 3.8790 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7386 4.5980 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7387 6.7383 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7388 6.0252 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7389 7.4594 -4.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7390 3.1699 -4.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7391 3.1699 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7392 2.4491 -4.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7393 2.6740 -5.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7394 2.4491 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7395 3.1699 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7396 1.7402 -4.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7397 1.7402 -3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7398 1.0194 -4.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7399 1.7365 -5.4931 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7400 1.0194 -3.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7401 1.7388 -2.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7402 5.3124 -5.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7403 5.7379 -5.4385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7404 3.8813 -5.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7405 3.2894 -5.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7406 7.4616 -3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7407 6.5565 -5.3053 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
7408 7.4915 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7409 8.1936 -3.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7410 7.3310 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7411 6.3728 -6.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7412 10 16 1 0 0 0 0
7413 12 31 1 0 0 0 0
7414 15 17 1 0 0 0 0
7415 15 18 1 6 0 0 0
7416 16 19 1 0 0 0 0
7417 16 20 2 0 0 0 0
7418 17 21 1 0 0 0 0
7419 19 22 1 0 0 0 0
7420 21 23 2 0 0 0 0
7421 21 24 1 0 0 0 0
7422 22 25 2 0 0 0 0
7423 22 26 1 0 0 0 0
7424 8 12 2 0 0 0 0
7425 9 10 1 0 0 0 0
7426 17 19 2 0 0 0 0
7427 23 25 1 0 0 0 0
7428 1 27 1 1 0 0 0
7429 3 28 1 6 0 0 0
7430 9 29 1 1 0 0 0
7431 15 30 1 1 0 0 0
7432 1 2 1 0 0 0 0
7433 1 3 1 0 0 0 0
7434 1 4 1 0 0 0 0
7435 2 5 1 0 0 0 0
7436 2 6 1 0 0 0 0
7437 2 7 1 1 0 0 0
7438 3 8 1 0 0 0 0
7439 3 32 1 1 0 0 0
7440 4 9 1 0 0 0 0
7441 5 10 2 0 0 0 0
7442 5 11 1 0 0 0 0
7443 6 12 1 0 0 0 0
7444 6 13 2 0 0 0 0
7445 8 14 1 0 0 0 0
7446 9 15 1 0 0 0 0
7447 31 33 2 0 0 0 0
7448 31 34 1 0 0 0 0
7449 32 35 1 0 0 0 0
7450 32 36 1 0 0 0 0
7451 M END
7452 > <Name>
7453 Demeclocycline
7454
7455 > <MolecularFormula>
7456 C21H21ClN2O8
7457
7458 > <MolecularWeight>
7459 464.85
7460
7461 > <ExactMass>
7462 464.0986
7463
7464 > <HeavyAtoms>
7465 32
7466
7467 > <Rings>
7468 4
7469
7470 > <AromaticRings>
7471 1
7472
7473 > <MolecularVolume>
7474 397.93
7475
7476 > <RotatableBonds>
7477 2
7478
7479 > <HydrogenBondDonors>
7480 6
7481
7482 > <HydrogenBondAcceptors>
7483 10
7484
7485 > <SLogP>
7486 0.84
7487
7488 > <SMR>
7489 110.96
7490
7491 > <TPSA>
7492 181.62
7493
7494 > <Fsp3Carbons>
7495 0.38
7496
7497 > <Sp3Carbons>
7498 8
7499
7500 > <MolecularComplexity>
7501 64
7502
7503 $$$$
7504 Oxysonium
7505 NPC 12051113412D
7506
7507 22 23 0 0 1 0 999 V2000
7508 0.2211 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7509 0.9355 3.7125 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0
7510 1.6500 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7511 0.9355 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7512 1.6500 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7513 1.6500 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7514 2.3645 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7515 3.0789 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7516 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7517 1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7518 2.3645 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7519 3.0789 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7520 3.0789 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7521 2.3645 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7522 1.6500 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7523 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7524 3.1895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7525 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7526 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7527 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7528 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7529 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7530 1 2 1 0 0 0 0
7531 2 3 1 0 0 0 0
7532 2 4 1 0 0 0 0
7533 4 5 1 0 0 0 0
7534 5 6 1 0 0 0 0
7535 6 7 1 0 0 0 0
7536 7 8 2 0 0 0 0
7537 7 9 1 0 0 0 0
7538 9 10 1 1 0 0 0
7539 9 11 1 0 0 0 0
7540 11 12 1 0 0 0 0
7541 12 13 1 0 0 0 0
7542 13 14 1 0 0 0 0
7543 14 15 1 0 0 0 0
7544 15 16 1 0 0 0 0
7545 11 16 1 0 0 0 0
7546 9 17 1 1 0 0 0
7547 17 18 2 0 0 0 0
7548 18 19 1 0 0 0 0
7549 19 20 2 0 0 0 0
7550 20 21 1 0 0 0 0
7551 21 22 2 0 0 0 0
7552 17 22 1 0 0 0 0
7553 M CHG 1 2 1
7554 M END
7555 > <Name>
7556 Oxysonium
7557
7558 > <MolecularFormula>
7559 C18H27O3S+
7560
7561 > <MolecularWeight>
7562 323.47
7563
7564 > <ExactMass>
7565 323.1681
7566
7567 > <HeavyAtoms>
7568 22
7569
7570 > <Rings>
7571 2
7572
7573 > <AromaticRings>
7574 1
7575
7576 > <MolecularVolume>
7577 319.98
7578
7579 > <RotatableBonds>
7580 7
7581
7582 > <HydrogenBondDonors>
7583 1
7584
7585 > <HydrogenBondAcceptors>
7586 3
7587
7588 > <SLogP>
7589 3.45
7590
7591 > <SMR>
7592 92.93
7593
7594 > <TPSA>
7595 46.53
7596
7597 > <Fsp3Carbons>
7598 0.61
7599
7600 > <Sp3Carbons>
7601 11
7602
7603 > <MolecularComplexity>
7604 48
7605
7606 $$$$
7607 Beclometasone
7608 NPC 12051113412D
7609
7610 30 33 0 0 0 0 999 V2000
7611 6.1857 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7612 6.8976 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7613 5.4715 -5.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7614 6.1857 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7615 6.1764 -5.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7616 7.6024 -5.0274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7617 6.8976 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7618 5.4715 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7619 4.7504 -4.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7620 5.4855 -4.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7621 6.8906 -3.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7622 5.4527 -3.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7623 7.6024 -4.2172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7624 6.1998 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7625 4.7739 -6.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7626 4.0595 -5.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7627 8.3870 -3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7628 7.6024 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7629 8.8719 -4.6149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7630 4.0595 -6.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7631 8.6344 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7632 9.1186 -3.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7633 9.7658 -4.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7634 3.4179 -6.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7635 9.4598 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7636 8.0089 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7637 9.6697 -2.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7638 6.8925 -4.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7639 7.5970 -5.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7640 8.3870 -5.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7641 1 3 1 0 0 0 0
7642 1 4 1 0 0 0 0
7643 1 5 1 6 0 0 0
7644 2 6 1 0 0 0 0
7645 2 7 1 0 0 0 0
7646 3 8 1 0 0 0 0
7647 3 9 1 0 0 0 0
7648 3 10 1 1 0 0 0
7649 4 11 1 0 0 0 0
7650 4 12 1 1 0 0 0
7651 7 14 1 0 0 0 0
7652 8 15 2 0 0 0 0
7653 9 16 2 0 0 0 0
7654 13 18 1 1 0 0 0
7655 15 20 1 0 0 0 0
7656 17 21 1 1 0 0 0
7657 17 22 1 6 0 0 0
7658 19 23 1 1 0 0 0
7659 20 24 2 0 0 0 0
7660 21 25 1 0 0 0 0
7661 21 26 2 0 0 0 0
7662 25 27 1 0 0 0 0
7663 8 14 1 0 0 0 0
7664 11 13 1 0 0 0 0
7665 16 20 1 0 0 0 0
7666 2 28 1 1 0 0 0
7667 1 2 1 0 0 0 0
7668 6 29 1 6 0 0 0
7669 6 30 1 0 0 0 0
7670 13 6 1 0 0 0 0
7671 17 13 1 0 0 0 0
7672 30 19 1 0 0 0 0
7673 17 19 1 0 0 0 0
7674 M END
7675 > <Name>
7676 Beclometasone
7677
7678 > <MolecularFormula>
7679 C22H29ClO5
7680
7681 > <MolecularWeight>
7682 408.92
7683
7684 > <ExactMass>
7685 408.1704
7686
7687 > <HeavyAtoms>
7688 28
7689
7690 > <Rings>
7691 4
7692
7693 > <AromaticRings>
7694 0
7695
7696 > <MolecularVolume>
7697 388.32
7698
7699 > <RotatableBonds>
7700 2
7701
7702 > <HydrogenBondDonors>
7703 3
7704
7705 > <HydrogenBondAcceptors>
7706 5
7707
7708 > <SLogP>
7709 3.31
7710
7711 > <SMR>
7712 106.72
7713
7714 > <TPSA>
7715 94.83
7716
7717 > <Fsp3Carbons>
7718 0.73
7719
7720 > <Sp3Carbons>
7721 16
7722
7723 > <MolecularComplexity>
7724 52
7725
7726 $$$$
7727 Terconazole
7728 NPC 12051113412D
7729
7730 36 40 0 0 1 0 999 V2000
7731 -1.7631 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7732 -0.9561 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7733 -0.4041 -6.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7734 -0.7012 -5.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7735 0.1058 -4.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7736 0.3607 -4.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7737 -0.1913 -3.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7738 -0.9983 -3.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7739 -1.2532 -4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7740 0.0636 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7741 0.8706 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7742 1.1256 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7743 0.5735 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7744 0.8285 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7745 0.2764 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7746 0.5314 1.0379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7747 1.3160 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7748 1.3160 2.1178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7749 0.5314 2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7750 -0.1221 2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7751 -0.8849 2.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7752 -1.5874 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7753 -2.2159 2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7754 -1.9018 1.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7755 -1.0793 1.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7756 0.0464 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7757 0.7640 3.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7758 1.5658 3.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7759 1.7984 4.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7760 1.2292 4.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7761 1.4619 5.5389 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7762 0.4274 4.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7763 0.1948 3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7764 -0.6070 3.5672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7765 -0.2334 -1.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7766 -0.4884 -2.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7767 1 2 1 0 0 0 0
7768 2 3 1 0 0 0 0
7769 2 4 1 0 0 0 0
7770 4 5 1 0 0 0 0
7771 5 6 1 0 0 0 0
7772 6 7 1 0 0 0 0
7773 7 8 1 0 0 0 0
7774 8 9 1 0 0 0 0
7775 4 9 1 0 0 0 0
7776 7 10 1 0 0 0 0
7777 10 11 1 0 0 0 0
7778 11 12 2 0 0 0 0
7779 12 13 1 0 0 0 0
7780 13 14 1 0 0 0 0
7781 14 15 1 0 0 0 0
7782 16 15 1 6 0 0 0
7783 16 17 1 0 0 0 0
7784 17 18 1 0 0 0 0
7785 18 19 1 0 0 0 0
7786 19 20 1 0 0 0 0
7787 20 21 1 0 0 0 0
7788 21 22 1 0 0 0 0
7789 22 23 2 0 0 0 0
7790 23 24 1 0 0 0 0
7791 24 25 2 0 0 0 0
7792 21 25 1 0 0 0 0
7793 19 26 1 0 0 0 0
7794 16 26 1 0 0 0 0
7795 19 27 1 0 0 0 0
7796 27 28 1 0 0 0 0
7797 28 29 2 0 0 0 0
7798 29 30 1 0 0 0 0
7799 30 31 1 0 0 0 0
7800 30 32 2 0 0 0 0
7801 32 33 1 0 0 0 0
7802 27 33 2 0 0 0 0
7803 33 34 1 0 0 0 0
7804 13 35 2 0 0 0 0
7805 35 36 1 0 0 0 0
7806 10 36 2 0 0 0 0
7807 M END
7808 > <Name>
7809 Terconazole
7810
7811 > <MolecularFormula>
7812 C26H31Cl2N5O3
7813
7814 > <MolecularWeight>
7815 532.46
7816
7817 > <ExactMass>
7818 531.1804
7819
7820 > <HeavyAtoms>
7821 36
7822
7823 > <Rings>
7824 5
7825
7826 > <AromaticRings>
7827 3
7828
7829 > <MolecularVolume>
7830 454.53
7831
7832 > <RotatableBonds>
7833 8
7834
7835 > <HydrogenBondDonors>
7836 0
7837
7838 > <HydrogenBondAcceptors>
7839 8
7840
7841 > <SLogP>
7842 6.74
7843
7844 > <SMR>
7845 143.81
7846
7847 > <TPSA>
7848 69.02
7849
7850 > <Fsp3Carbons>
7851 0.46
7852
7853 > <Sp3Carbons>
7854 12
7855
7856 > <MolecularComplexity>
7857 78
7858
7859 $$$$
7860 Enviomycin
7861 NPC 12051113412D
7862
7863 48 49 0 0 1 0 999 V2000
7864 -2.6875 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7865 -1.9730 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7866 -1.2586 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7867 -0.5441 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7868 0.1704 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7869 0.8849 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7870 1.5993 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7871 2.3138 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7872 3.0283 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7873 -0.5441 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7874 0.1704 5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7875 1.5993 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7876 3.7427 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7877 3.0283 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7878 4.4572 5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7879 5.1717 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7880 5.8862 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7881 6.6006 6.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7882 3.7427 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7883 3.7427 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7884 4.4572 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7885 4.4572 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7886 5.1717 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7887 5.8862 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7888 6.6006 3.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7889 7.3151 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7890 6.6006 4.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7891 7.3151 5.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7892 8.0296 4.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7893 7.3151 5.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7894 8.0296 6.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7895 8.7440 5.8438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7896 5.8862 5.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7897 5.1717 7.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7898 3.7427 7.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7899 8.0296 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7900 8.7440 3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7901 9.4585 3.7813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7902 8.7440 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7903 5.8862 2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7904 3.7427 2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7905 3.7427 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7906 4.4572 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7907 5.1717 1.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7908 5.1717 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7909 5.8861 0.8937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7910 3.0283 3.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7911 5.8862 7.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7912 1 2 1 0 0 0 0
7913 2 3 1 0 0 0 0
7914 3 4 1 0 0 0 0
7915 4 5 1 0 0 0 0
7916 5 6 1 0 0 0 0
7917 6 7 1 0 0 0 0
7918 7 8 1 0 0 0 0
7919 8 9 1 0 0 0 0
7920 4 10 1 0 0 0 0
7921 5 11 1 0 0 0 0
7922 7 12 2 0 0 0 0
7923 9 13 1 0 0 0 0
7924 9 14 1 0 0 0 0
7925 13 15 1 0 0 0 0
7926 15 16 1 0 0 0 0
7927 16 17 1 0 0 0 0
7928 17 18 1 0 0 0 0
7929 18 30 1 0 0 0 0
7930 14 19 1 0 0 0 0
7931 19 20 1 0 0 0 0
7932 20 21 1 0 0 0 0
7933 21 22 1 0 0 0 0
7934 21 23 1 0 0 0 0
7935 23 24 1 0 0 0 0
7936 24 25 1 0 0 0 0
7937 25 26 2 0 0 0 0
7938 25 27 1 0 0 0 0
7939 27 28 1 0 0 0 0
7940 28 29 2 0 0 0 0
7941 28 30 1 0 0 0 0
7942 30 31 1 0 0 0 0
7943 31 32 1 0 0 0 0
7944 17 33 2 0 0 0 0
7945 16 34 1 0 0 0 0
7946 13 35 2 0 0 0 0
7947 26 36 1 0 0 0 0
7948 36 37 1 0 0 0 0
7949 37 38 1 0 0 0 0
7950 37 39 2 0 0 0 0
7951 24 40 2 0 0 0 0
7952 22 41 1 0 0 0 0
7953 22 45 1 0 0 0 0
7954 41 42 1 0 0 0 0
7955 42 43 1 0 0 0 0
7956 43 44 1 0 0 0 0
7957 44 45 1 0 0 0 0
7958 44 46 2 0 0 0 0
7959 20 47 2 0 0 0 0
7960 34 48 1 0 0 0 0
7961 M END
7962 > <Name>
7963 Enviomycin
7964
7965 > <MolecularFormula>
7966 C25H43N13O10
7967
7968 > <MolecularWeight>
7969 685.69
7970
7971 > <ExactMass>
7972 685.3256
7973
7974 > <HeavyAtoms>
7975 48
7976
7977 > <Rings>
7978 2
7979
7980 > <AromaticRings>
7981 0
7982
7983 > <MolecularVolume>
7984 623.48
7985
7986 > <RotatableBonds>
7987 11
7988
7989 > <HydrogenBondDonors>
7990 16
7991
7992 > <HydrogenBondAcceptors>
7993 23
7994
7995 > <SLogP>
7996 -5.59
7997
7998 > <SMR>
7999 169.42
8000
8001 > <TPSA>
8002 390.36
8003
8004 > <Fsp3Carbons>
8005 0.60
8006
8007 > <Sp3Carbons>
8008 15
8009
8010 > <MolecularComplexity>
8011 68
8012
8013 $$$$
8014 Levotofisopam
8015 NPC 12051113412D
8016
8017 28 30 0 0 0 0 999 V2000
8018 1.7444 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8019 1.7432 -2.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8020 2.4581 -3.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8021 2.4563 -1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8022 3.1747 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8023 3.1716 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8024 3.8229 -1.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8025 3.8329 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8026 4.6384 -1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8027 4.6477 -3.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8028 5.0033 -2.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8029 3.6320 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8030 1.0298 -1.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8031 1.0296 -0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8032 1.0284 -3.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8033 0.3143 -2.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8034 5.1481 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8035 3.6547 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8036 2.8679 -4.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8037 2.6896 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8038 3.2984 -5.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8039 4.0884 -5.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8040 4.2630 -4.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8041 4.6989 -6.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8042 4.5235 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8043 3.1213 -6.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8044 2.3349 -6.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8045 4.2317 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8046 3 5 2 0 0 0 0
8047 13 14 1 0 0 0 0
8048 6 7 1 0 0 0 0
8049 2 15 1 0 0 0 0
8050 1 2 2 0 0 0 0
8051 15 16 1 0 0 0 0
8052 5 8 1 0 0 0 0
8053 9 17 1 0 0 0 0
8054 6 4 2 0 0 0 0
8055 8 18 1 0 0 0 0
8056 7 9 1 0 0 0 0
8057 18 19 2 0 0 0 0
8058 4 1 1 0 0 0 0
8059 19 20 1 0 0 0 0
8060 8 10 2 0 0 0 0
8061 20 21 2 0 0 0 0
8062 21 22 1 0 0 0 0
8063 9 11 2 0 0 0 0
8064 22 23 2 0 0 0 0
8065 23 18 1 0 0 0 0
8066 10 11 1 0 0 0 0
8067 22 24 1 0 0 0 0
8068 2 3 1 0 0 0 0
8069 24 25 1 0 0 0 0
8070 7 12 1 6 0 0 0
8071 21 26 1 0 0 0 0
8072 5 6 1 0 0 0 0
8073 26 27 1 0 0 0 0
8074 1 13 1 0 0 0 0
8075 12 28 1 0 0 0 0
8076 M END
8077 > <Name>
8078 Levotofisopam
8079
8080 > <MolecularFormula>
8081 C22H26N2O4
8082
8083 > <MolecularWeight>
8084 382.45
8085
8086 > <ExactMass>
8087 382.1893
8088
8089 > <HeavyAtoms>
8090 28
8091
8092 > <Rings>
8093 3
8094
8095 > <AromaticRings>
8096 2
8097
8098 > <MolecularVolume>
8099 366.32
8100
8101 > <RotatableBonds>
8102 6
8103
8104 > <HydrogenBondDonors>
8105 0
8106
8107 > <HydrogenBondAcceptors>
8108 6
8109
8110 > <SLogP>
8111 4.44
8112
8113 > <SMR>
8114 110.87
8115
8116 > <TPSA>
8117 61.64
8118
8119 > <Fsp3Carbons>
8120 0.36
8121
8122 > <Sp3Carbons>
8123 8
8124
8125 > <MolecularComplexity>
8126 54
8127
8128 $$$$
8129 Hydrocortisone phosphate
8130 NPC 12051113412D
8131
8132 33 36 0 0 0 0 999 V2000
8133 0.2369 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8134 0.2369 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8135 1.0448 0.6194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8136 -0.4882 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8137 0.2255 1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8138 -0.4882 -0.8821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8139 1.0219 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8140 1.4986 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8141 1.0448 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8142 2.0382 0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8143 -1.1960 0.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8144 -1.1960 -0.4681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8145 -0.4882 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8146 1.5271 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8147 0.4196 1.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8148 -1.9097 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8149 -1.9097 -0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8150 -1.1960 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8151 2.2437 1.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8152 -1.9097 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8153 -2.6290 -0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8154 -1.9097 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8155 2.8232 1.9611 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8156 -2.6290 -2.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8157 -3.3426 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8158 2.2123 2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8159 3.5482 1.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8160 3.4311 2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8161 -3.3426 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8162 -4.0621 -2.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8163 -1.1960 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8164 0.2369 -1.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8165 -0.4882 -0.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8166 1 2 1 0 0 0 0
8167 1 3 1 0 0 0 0
8168 1 4 1 0 0 0 0
8169 1 5 1 1 0 0 0
8170 2 6 1 0 0 0 0
8171 2 7 1 0 0 0 0
8172 3 8 1 0 0 0 0
8173 3 9 1 1 0 0 0
8174 3 10 1 6 0 0 0
8175 4 11 1 0 0 0 0
8176 6 12 1 0 0 0 0
8177 6 13 1 0 0 0 0
8178 9 14 1 0 0 0 0
8179 9 15 2 0 0 0 0
8180 11 16 1 1 0 0 0
8181 12 17 1 0 0 0 0
8182 13 18 1 0 0 0 0
8183 14 19 1 0 0 0 0
8184 17 20 1 0 0 0 0
8185 17 21 1 0 0 0 0
8186 17 22 1 1 0 0 0
8187 19 23 1 0 0 0 0
8188 20 24 2 0 0 0 0
8189 21 25 1 0 0 0 0
8190 23 26 2 0 0 0 0
8191 23 27 1 0 0 0 0
8192 23 28 1 0 0 0 0
8193 24 29 1 0 0 0 0
8194 29 30 2 0 0 0 0
8195 7 8 1 0 0 0 0
8196 11 12 1 0 0 0 0
8197 18 20 1 0 0 0 0
8198 25 29 1 0 0 0 0
8199 12 31 1 6 0 0 0
8200 2 32 1 6 0 0 0
8201 6 33 1 1 0 0 0
8202 M END
8203 > <Name>
8204 Hydrocortisone phosphate
8205
8206 > <MolecularFormula>
8207 C21H31O8P
8208
8209 > <MolecularWeight>
8210 442.44
8211
8212 > <ExactMass>
8213 442.1757
8214
8215 > <HeavyAtoms>
8216 30
8217
8218 > <Rings>
8219 4
8220
8221 > <AromaticRings>
8222 0
8223
8224 > <MolecularVolume>
8225 404.65
8226
8227 > <RotatableBonds>
8228 4
8229
8230 > <HydrogenBondDonors>
8231 4
8232
8233 > <HydrogenBondAcceptors>
8234 8
8235
8236 > <SLogP>
8237 3.10
8238
8239 > <SMR>
8240 107.29
8241
8242 > <TPSA>
8243 141.36
8244
8245 > <Fsp3Carbons>
8246 0.81
8247
8248 > <Sp3Carbons>
8249 17
8250
8251 > <MolecularComplexity>
8252 55
8253
8254 $$$$
8255 Betamicin
8256 NPC 12051113412D
8257
8258 33 35 0 0 0 0 999 V2000
8259 -2.2375 -7.4687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8260 -2.6500 -6.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8261 -3.4750 -6.7543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8262 -3.8875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8263 -3.4750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8264 -2.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8265 -3.8875 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8266 -4.7125 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8267 -4.7125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8268 -3.8875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8269 -2.2375 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8270 -1.4125 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8271 -0.5875 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8272 1.0626 -7.4687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8273 0.6500 -6.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8274 -0.1750 -6.7543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8275 -0.1750 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8276 0.6500 -8.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8277 -0.5875 -6.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8278 -0.5875 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8279 1.8876 -7.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8280 1.0625 -8.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8281 1.4750 -9.6122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8282 2.7126 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8283 2.3001 -9.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8284 1.0625 -10.3266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8285 1.4750 -11.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8286 2.3001 -11.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8287 0.2375 -10.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8288 1.0625 -11.7556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8289 1.4750 -12.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8290 2.3001 -11.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8291 3.0145 -11.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8292 1 2 1 0 0 0 0
8293 2 3 1 0 0 0 0
8294 3 4 1 0 0 0 0
8295 4 5 1 0 0 0 0
8296 5 6 1 0 0 0 0
8297 1 6 1 0 0 0 0
8298 3 7 1 1 0 0 0
8299 7 8 1 0 0 0 0
8300 4 9 1 6 0 0 0
8301 5 10 1 1 0 0 0
8302 6 11 1 6 0 0 0
8303 1 12 1 6 0 0 0
8304 16 13 1 0 0 0 0
8305 13 17 1 0 0 0 0
8306 14 15 1 0 0 0 0
8307 15 16 1 0 0 0 0
8308 17 18 1 0 0 0 0
8309 14 18 1 0 0 0 0
8310 16 19 1 1 0 0 0
8311 17 20 1 1 0 0 0
8312 14 21 1 1 0 0 0
8313 18 22 1 6 0 0 0
8314 25 23 1 0 0 0 0
8315 23 26 1 0 0 0 0
8316 24 25 1 0 0 0 0
8317 26 27 1 0 0 0 0
8318 27 28 1 0 0 0 0
8319 24 28 1 0 0 0 0
8320 26 29 1 1 0 0 0
8321 27 30 1 6 0 0 0
8322 30 31 1 0 0 0 0
8323 28 32 1 6 0 0 0
8324 28 33 1 1 0 0 0
8325 23 22 1 1 0 0 0
8326 13 12 1 6 0 0 0
8327 M END
8328 > <Name>
8329 Betamicin
8330
8331 > <MolecularFormula>
8332 C19H38N4O10
8333
8334 > <MolecularWeight>
8335 482.53
8336
8337 > <ExactMass>
8338 482.2588
8339
8340 > <HeavyAtoms>
8341 33
8342
8343 > <Rings>
8344 3
8345
8346 > <AromaticRings>
8347 0
8348
8349 > <MolecularVolume>
8350 432.08
8351
8352 > <RotatableBonds>
8353 6
8354
8355 > <HydrogenBondDonors>
8356 10
8357
8358 > <HydrogenBondAcceptors>
8359 14
8360
8361 > <SLogP>
8362 -1.42
8363
8364 > <SMR>
8365 119.42
8366
8367 > <TPSA>
8368 252.53
8369
8370 > <Fsp3Carbons>
8371 1.00
8372
8373 > <Sp3Carbons>
8374 19
8375
8376 > <MolecularComplexity>
8377 56
8378
8379 $$$$
8380 Ecomustine
8381 NPC 12051113412D
8382
8383 20 20 0 0 1 0 999 V2000
8384 -0.7687 0.2812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8385 -1.1812 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8386 -2.0063 0.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8387 -2.4188 0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8388 -2.0063 -0.4332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8389 -1.1812 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8390 -2.4188 1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8391 -2.0062 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8392 -3.2438 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8393 -2.4188 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8394 -2.0062 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8395 -2.4187 -2.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8396 -1.1812 -1.8622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8397 -0.7688 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8398 -0.7687 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8399 0.0563 -2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8400 0.4688 -3.2911 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8401 0.0563 0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8402 0.4688 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8403 0.0562 -1.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8404 1 2 1 0 0 0 0
8405 2 3 1 0 0 0 0
8406 3 4 1 0 0 0 0
8407 4 5 1 0 0 0 0
8408 5 6 1 0 0 0 0
8409 1 6 1 0 0 0 0
8410 3 7 1 1 0 0 0
8411 7 8 1 0 0 0 0
8412 4 9 1 6 0 0 0
8413 5 10 1 1 0 0 0
8414 10 11 1 0 0 0 0
8415 11 12 2 0 0 0 0
8416 11 13 1 0 0 0 0
8417 13 14 1 0 0 0 0
8418 13 15 1 0 0 0 0
8419 15 16 1 0 0 0 0
8420 16 17 1 0 0 0 0
8421 1 18 1 6 0 0 0
8422 18 19 1 0 0 0 0
8423 14 20 2 0 0 0 0
8424 M END
8425 > <Name>
8426 Ecomustine
8427
8428 > <MolecularFormula>
8429 C10H18ClN3O6
8430
8431 > <MolecularWeight>
8432 311.72
8433
8434 > <ExactMass>
8435 311.0884
8436
8437 > <HeavyAtoms>
8438 20
8439
8440 > <Rings>
8441 1
8442
8443 > <AromaticRings>
8444 0
8445
8446 > <MolecularVolume>
8447 264.87
8448
8449 > <RotatableBonds>
8450 8
8451
8452 > <HydrogenBondDonors>
8453 3
8454
8455 > <HydrogenBondAcceptors>
8456 9
8457
8458 > <SLogP>
8459 1.40
8460
8461 > <SMR>
8462 72.44
8463
8464 > <TPSA>
8465 122.76
8466
8467 > <Fsp3Carbons>
8468 0.90
8469
8470 > <Sp3Carbons>
8471 9
8472
8473 > <MolecularComplexity>
8474 75
8475
8476 $$$$
8477 Promegestone
8478 NPC 12051113412D
8479
8480 26 29 0 0 1 0 999 V2000
8481 3.2852 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8482 2.8098 1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8483 1.9882 1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8484 1.6420 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8485 1.5128 0.8271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8486 1.5244 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8487 1.9977 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8488 1.5128 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8489 0.7281 -0.2528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8490 0.0137 -0.6653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8491 0.0137 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8492 -0.7008 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8493 -1.4153 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8494 -2.1297 -1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8495 -2.8442 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8496 -3.5587 -1.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8497 -2.8442 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8498 -2.1297 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8499 -1.4153 -0.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8500 -0.7008 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8501 -0.7008 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8502 0.0137 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8503 0.7281 0.5722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8504 0.6694 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8505 0.7281 -1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8506 0.0137 0.1597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8507 1 2 1 0 0 0 0
8508 2 3 1 0 0 0 0
8509 3 4 2 0 0 0 0
8510 5 6 1 6 0 0 0
8511 5 7 1 0 0 0 0
8512 7 8 1 0 0 0 0
8513 9 8 1 0 0 0 0
8514 9 10 1 0 0 0 0
8515 10 11 1 0 0 0 0
8516 11 12 1 0 0 0 0
8517 12 13 1 0 0 0 0
8518 13 14 2 0 0 0 0
8519 14 15 1 0 0 0 0
8520 15 16 2 0 0 0 0
8521 15 17 1 0 0 0 0
8522 17 18 1 0 0 0 0
8523 18 19 1 0 0 0 0
8524 13 19 1 0 0 0 0
8525 19 20 2 0 0 0 0
8526 10 20 1 0 0 0 0
8527 20 21 1 0 0 0 0
8528 21 22 1 0 0 0 0
8529 22 23 1 0 0 0 0
8530 5 23 1 0 0 0 0
8531 9 23 1 0 0 0 0
8532 23 24 1 1 0 0 0
8533 9 25 1 6 0 0 0
8534 10 26 1 1 0 0 0
8535 5 3 1 1 0 0 0
8536 M END
8537 > <Name>
8538 Promegestone
8539
8540 > <MolecularFormula>
8541 C22H30O2
8542
8543 > <MolecularWeight>
8544 326.47
8545
8546 > <ExactMass>
8547 326.2246
8548
8549 > <HeavyAtoms>
8550 24
8551
8552 > <Rings>
8553 4
8554
8555 > <AromaticRings>
8556 0
8557
8558 > <MolecularVolume>
8559 346.74
8560
8561 > <RotatableBonds>
8562 2
8563
8564 > <HydrogenBondDonors>
8565 0
8566
8567 > <HydrogenBondAcceptors>
8568 2
8569
8570 > <SLogP>
8571 5.18
8572
8573 > <SMR>
8574 95.54
8575
8576 > <TPSA>
8577 34.14
8578
8579 > <Fsp3Carbons>
8580 0.73
8581
8582 > <Sp3Carbons>
8583 16
8584
8585 > <MolecularComplexity>
8586 35
8587
8588 $$$$
8589 Eplerenone
8590 NPC 12051113412D
8591
8592 32 37 0 0 0 0 999 V2000
8593 -0.9043 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8594 -0.9043 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8595 -0.1921 -3.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8596 -0.1921 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8597 0.5199 -1.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8598 0.5164 -2.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8599 1.2252 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8600 1.9421 -2.7522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8601 1.9457 -1.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8602 1.9627 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8603 2.6760 -0.6992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8604 2.6625 -1.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8605 3.4648 -0.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8606 1.2314 -1.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8607 1.2376 -0.6823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8608 0.5155 -1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8609 2.9481 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8610 4.1926 -0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8611 3.4732 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8612 4.2583 0.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8613 -1.6181 -3.1597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8614 2.5252 -3.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8615 2.5210 -4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8616 3.2378 -2.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8617 4.0337 -3.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8618 1.1014 -2.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8619 1.9377 -1.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8620 3.3112 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8621 5.0185 0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8622 2.6544 -2.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8623 3.4430 -1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8624 3.9388 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8625 15 14 1 0 0 0 0
8626 14 16 1 6 0 0 0
8627 5 14 1 0 0 0 0
8628 6 7 1 0 0 0 0
8629 7 8 1 0 0 0 0
8630 8 9 1 0 0 0 0
8631 13 17 1 6 0 0 0
8632 14 9 1 0 0 0 0
8633 13 18 1 1 0 0 0
8634 3 6 2 0 0 0 0
8635 17 19 1 0 0 0 0
8636 5 4 1 0 0 0 0
8637 18 20 1 0 0 0 0
8638 19 20 1 0 0 0 0
8639 9 12 1 0 0 0 0
8640 2 21 2 0 0 0 0
8641 11 10 1 0 0 0 0
8642 8 22 1 6 0 0 0
8643 10 15 1 0 0 0 0
8644 22 23 2 0 0 0 0
8645 22 24 1 0 0 0 0
8646 5 6 1 0 0 0 0
8647 24 25 1 0 0 0 0
8648 5 26 1 1 0 0 0
8649 1 2 1 0 0 0 0
8650 9 27 1 1 0 0 0
8651 1 4 1 0 0 0 0
8652 11 28 1 1 0 0 0
8653 2 3 1 0 0 0 0
8654 20 29 2 0 0 0 0
8655 12 30 1 6 0 0 0
8656 11 13 1 0 0 0 0
8657 11 12 1 0 0 0 0
8658 12 31 1 0 0 0 0
8659 31 32 1 0 0 0 0
8660 32 13 1 0 0 0 0
8661 15 16 1 6 0 0 0
8662 M END
8663 > <Name>
8664 Eplerenone
8665
8666 > <MolecularFormula>
8667 C24H30O6
8668
8669 > <MolecularWeight>
8670 414.49
8671
8672 > <ExactMass>
8673 414.2042
8674
8675 > <HeavyAtoms>
8676 30
8677
8678 > <Rings>
8679 6
8680
8681 > <AromaticRings>
8682 0
8683
8684 > <MolecularVolume>
8685 391.78
8686
8687 > <RotatableBonds>
8688 2
8689
8690 > <HydrogenBondDonors>
8691 0
8692
8693 > <HydrogenBondAcceptors>
8694 6
8695
8696 > <SLogP>
8697 3.98
8698
8699 > <SMR>
8700 106.69
8701
8702 > <TPSA>
8703 84.27
8704
8705 > <Fsp3Carbons>
8706 0.79
8707
8708 > <Sp3Carbons>
8709 19
8710
8711 > <MolecularComplexity>
8712 46
8713
8714 $$$$
8715 Atizoram
8716 NPC 12051113412D
8717
8718 23 26 0 0 1 0 999 V2000
8719 2.7594 3.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8720 3.4739 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8721 4.1883 3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8722 3.4739 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8723 4.1883 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8724 4.9028 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8725 4.9028 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8726 4.1883 4.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8727 4.9028 4.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8728 5.6173 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8729 6.3317 2.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8730 5.6173 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8731 6.3317 0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8732 7.0462 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8733 7.0462 1.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8734 7.7607 0.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8735 2.0449 2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8736 0.2438 2.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8737 0.6091 2.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8738 1.2494 3.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8739 1.0193 2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8740 1.0894 4.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8741 1.7498 2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8742 1 2 1 0 0 0 0
8743 3 2 1 0 0 0 0
8744 2 4 2 0 0 0 0
8745 3 7 2 0 0 0 0
8746 4 5 1 0 0 0 0
8747 5 6 2 0 0 0 0
8748 6 7 1 0 0 0 0
8749 3 8 1 0 0 0 0
8750 8 9 1 0 0 0 0
8751 6 10 1 0 0 0 0
8752 11 10 1 0 0 0 0
8753 10 12 1 0 0 0 0
8754 11 15 1 0 0 0 0
8755 12 13 1 0 0 0 0
8756 13 14 1 0 0 0 0
8757 14 15 1 0 0 0 0
8758 14 16 2 0 0 0 0
8759 1 17 1 0 0 0 0
8760 20 17 1 0 0 0 0
8761 17 23 1 0 0 0 0
8762 18 19 1 0 0 0 0
8763 18 21 1 0 0 0 0
8764 19 20 1 0 0 0 0
8765 22 20 1 0 0 0 0
8766 21 22 1 0 0 0 0
8767 23 21 1 0 0 0 0
8768 M END
8769 > <Name>
8770 Atizoram
8771
8772 > <MolecularFormula>
8773 C18H24N2O3
8774
8775 > <MolecularWeight>
8776 316.39
8777
8778 > <ExactMass>
8779 316.1787
8780
8781 > <HeavyAtoms>
8782 23
8783
8784 > <Rings>
8785 4
8786
8787 > <AromaticRings>
8788 1
8789
8790 > <MolecularVolume>
8791 297.43
8792
8793 > <RotatableBonds>
8794 4
8795
8796 > <HydrogenBondDonors>
8797 2
8798
8799 > <HydrogenBondAcceptors>
8800 5
8801
8802 > <SLogP>
8803 3.51
8804
8805 > <SMR>
8806 88.49
8807
8808 > <TPSA>
8809 59.59
8810
8811 > <Fsp3Carbons>
8812 0.61
8813
8814 > <Sp3Carbons>
8815 11
8816
8817 > <MolecularComplexity>
8818 62
8819
8820 $$$$
8821 Meropenem
8822 NPC 12051113412D
8823
8824 28 30 0 0 0 0 999 V2000
8825 -1.8523 -4.1643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8826 -1.8523 -3.2814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8827 -0.6541 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8828 -2.7353 -4.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8829 -2.7353 -3.2814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8830 -1.2721 -2.9114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8831 -0.6541 -3.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8832 -0.2083 -4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8833 -3.1515 -4.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8834 -3.3784 -2.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8835 -1.2721 -2.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8836 0.1900 -2.9136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8837 0.4926 -4.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8838 -0.3858 -5.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8839 -3.3926 -2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8840 -3.9474 -3.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8841 1.0696 -3.3823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8842 1.8053 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8843 1.3134 -4.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8844 2.4738 -3.3361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8845 2.2301 -4.2106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8846 3.3273 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8847 4.0421 -3.6008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8848 3.3273 -2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8849 4.7904 -3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8850 4.4835 -4.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8851 -1.9283 -2.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8852 -2.6580 -2.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8853 1 2 1 0 0 0 0
8854 1 3 1 0 0 0 0
8855 1 4 1 0 0 0 0
8856 2 5 1 0 0 0 0
8857 2 6 1 0 0 0 0
8858 3 7 2 0 0 0 0
8859 3 8 1 0 0 0 0
8860 4 9 2 0 0 0 0
8861 5 10 1 0 0 0 0
8862 6 11 1 1 0 0 0
8863 7 12 1 0 0 0 0
8864 8 13 1 0 0 0 0
8865 8 14 2 0 0 0 0
8866 10 15 1 1 0 0 0
8867 10 16 1 0 0 0 0
8868 17 12 1 1 0 0 0
8869 17 18 1 0 0 0 0
8870 17 19 1 0 0 0 0
8871 18 20 1 0 0 0 0
8872 19 21 1 0 0 0 0
8873 20 22 1 1 0 0 0
8874 22 23 1 0 0 0 0
8875 22 24 2 0 0 0 0
8876 23 25 1 0 0 0 0
8877 23 26 1 0 0 0 0
8878 4 5 1 0 0 0 0
8879 6 7 1 0 0 0 0
8880 20 21 1 0 0 0 0
8881 2 27 1 6 0 0 0
8882 5 28 1 1 0 0 0
8883 M END
8884 > <Name>
8885 Meropenem
8886
8887 > <MolecularFormula>
8888 C17H25N3O5S
8889
8890 > <MolecularWeight>
8891 383.46
8892
8893 > <ExactMass>
8894 383.1515
8895
8896 > <HeavyAtoms>
8897 26
8898
8899 > <Rings>
8900 3
8901
8902 > <AromaticRings>
8903 0
8904
8905 > <MolecularVolume>
8906 350.48
8907
8908 > <RotatableBonds>
8909 5
8910
8911 > <HydrogenBondDonors>
8912 3
8913
8914 > <HydrogenBondAcceptors>
8915 8
8916
8917 > <SLogP>
8918 1.12
8919
8920 > <SMR>
8921 98.65
8922
8923 > <TPSA>
8924 110.18
8925
8926 > <Fsp3Carbons>
8927 0.71
8928
8929 > <Sp3Carbons>
8930 12
8931
8932 > <MolecularComplexity>
8933 68
8934
8935 $$$$
8936 Pipecuronium
8937 NPC 12051113412D
8938
8939 47 52 0 0 0 0 999 V2000
8940 3.7513 -4.8599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8941 3.0368 -5.2639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8942 3.7651 -4.0384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8943 4.7187 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8944 2.3258 -4.8461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8945 3.0368 -6.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8946 4.4798 -3.6345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8947 3.0541 -3.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8948 3.7582 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8949 5.1839 -4.0626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8950 1.6145 -5.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8951 2.3327 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8952 2.3188 -6.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8953 4.4763 -2.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8954 5.9054 -3.6622 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
8955 1.6111 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8956 0.9000 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8957 1.6076 -4.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8958 3.7651 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8959 6.6096 -4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8960 5.9157 -2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8961 0.9000 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8962 0.1889 -5.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8963 3.7651 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8964 3.0506 -2.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8965 7.3276 -3.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8966 6.6407 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8967 0.1889 -6.0820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8968 -0.5292 -4.8461 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
8969 7.3483 -2.8716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8970 -0.5257 -6.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8971 -0.5257 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8972 -1.2369 -5.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8973 7.7557 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8974 8.1422 -3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8975 -0.5257 -7.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8976 -1.2402 -3.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8977 -1.9548 -4.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8978 -1.2369 -7.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8979 0.1889 -7.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8980 -1.9548 -4.0211 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8981 -1.9651 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8982 -2.7867 -4.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8983 3.7410 -5.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8984 3.0299 -4.4389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8985 2.3188 -5.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8986 1.6042 -6.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8987 1 2 1 0 0 0 0
8988 1 3 1 0 0 0 0
8989 1 4 1 0 0 0 0
8990 2 5 1 0 0 0 0
8991 2 6 1 0 0 0 0
8992 3 7 1 0 0 0 0
8993 3 8 1 0 0 0 0
8994 3 9 1 1 0 0 0
8995 4 10 1 0 0 0 0
8996 5 11 1 0 0 0 0
8997 5 12 1 0 0 0 0
8998 6 13 1 0 0 0 0
8999 7 14 1 1 0 0 0
9000 10 15 1 1 0 0 0
9001 11 16 1 0 0 0 0
9002 11 17 1 0 0 0 0
9003 11 18 1 1 0 0 0
9004 14 19 1 0 0 0 0
9005 15 20 1 0 0 0 0
9006 15 21 1 0 0 0 0
9007 16 22 1 0 0 0 0
9008 17 23 1 0 0 0 0
9009 19 24 1 0 0 0 0
9010 19 25 2 0 0 0 0
9011 20 26 1 0 0 0 0
9012 21 27 1 0 0 0 0
9013 22 28 1 0 0 0 0
9014 23 29 1 1 0 0 0
9015 26 30 1 0 0 0 0
9016 28 31 1 6 0 0 0
9017 29 32 1 0 0 0 0
9018 29 33 1 0 0 0 0
9019 30 34 1 0 0 0 0
9020 30 35 1 0 0 0 0
9021 31 36 1 0 0 0 0
9022 32 37 1 0 0 0 0
9023 33 38 1 0 0 0 0
9024 36 39 1 0 0 0 0
9025 36 40 2 0 0 0 0
9026 37 41 1 0 0 0 0
9027 41 42 1 0 0 0 0
9028 41 43 1 0 0 0 0
9029 7 10 1 0 0 0 0
9030 8 12 1 0 0 0 0
9031 13 16 1 0 0 0 0
9032 23 28 1 0 0 0 0
9033 27 30 1 0 0 0 0
9034 38 41 1 0 0 0 0
9035 1 44 1 6 0 0 0
9036 2 45 1 1 0 0 0
9037 5 46 1 6 0 0 0
9038 16 47 1 6 0 0 0
9039 M CHG 2 30 1 41 1
9040 M END
9041 > <Name>
9042 Pipecuronium
9043
9044 > <MolecularFormula>
9045 C35H62N4O4+2
9046
9047 > <MolecularWeight>
9048 602.89
9049
9050 > <ExactMass>
9051 602.4771
9052
9053 > <HeavyAtoms>
9054 43
9055
9056 > <Rings>
9057 6
9058
9059 > <AromaticRings>
9060 0
9061
9062 > <MolecularVolume>
9063 616.42
9064
9065 > <RotatableBonds>
9066 6
9067
9068 > <HydrogenBondDonors>
9069 0
9070
9071 > <HydrogenBondAcceptors>
9072 8
9073
9074 > <SLogP>
9075 7.06
9076
9077 > <SMR>
9078 173.98
9079
9080 > <TPSA>
9081 59.08
9082
9083 > <Fsp3Carbons>
9084 0.94
9085
9086 > <Sp3Carbons>
9087 33
9088
9089 > <MolecularComplexity>
9090 58
9091
9092 $$$$
9093 Acarbose
9094 NPC 12051113412D
9095
9096 47 50 0 0 0 0 999 V2000
9097 7.1594 -9.7068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9098 7.5607 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9099 6.2936 -9.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9100 7.5756 -10.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9101 8.3893 -8.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9102 7.1408 -8.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9103 5.4687 -9.7254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9104 8.4004 -10.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9105 7.1668 -11.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9106 8.8129 -9.6920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9107 7.5496 -7.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9108 5.0564 -10.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9109 5.0452 -9.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9110 8.8166 -11.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9111 9.6378 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9112 4.2314 -10.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9113 5.4725 -11.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9114 4.2166 -9.0231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9115 10.4924 -9.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9116 3.8153 -9.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9117 3.8227 -11.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9118 3.7967 -8.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9119 10.8936 -8.9489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9120 10.9047 -10.3757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9121 3.0499 -9.7812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9122 11.7223 -8.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9123 10.4737 -8.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9124 11.7334 -10.3682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9125 10.4998 -11.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9126 2.2250 -9.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9127 12.1458 -9.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9128 10.8788 -7.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9129 12.1495 -11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9130 1.8014 -9.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9131 1.8125 -10.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9132 12.9707 -9.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9133 0.9728 -9.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9134 0.9840 -10.5132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9135 2.2287 -11.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9136 0.5715 -9.8035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9137 0.5530 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9138 0.5790 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9139 -0.2548 -9.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9140 0.9579 -7.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9141 2.8016 -9.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9142 6.0477 -9.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9143 9.3925 -9.1007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9144 1 4 1 0 0 0 0
9145 2 5 1 0 0 0 0
9146 2 6 1 1 0 0 0
9147 7 3 1 0 0 0 0
9148 4 8 1 0 0 0 0
9149 4 9 1 1 0 0 0
9150 5 10 1 0 0 0 0
9151 6 11 1 0 0 0 0
9152 7 12 1 0 0 0 0
9153 7 13 1 0 0 0 0
9154 8 14 1 6 0 0 0
9155 10 15 1 0 0 0 0
9156 12 16 1 0 0 0 0
9157 12 17 1 6 0 0 0
9158 13 18 1 0 0 0 0
9159 19 15 1 6 0 0 0
9160 16 20 1 0 0 0 0
9161 16 21 1 1 0 0 0
9162 18 22 1 1 0 0 0
9163 19 23 1 0 0 0 0
9164 19 24 1 0 0 0 0
9165 20 25 1 6 0 0 0
9166 23 26 1 0 0 0 0
9167 23 27 1 1 0 0 0
9168 24 28 1 0 0 0 0
9169 24 29 1 1 0 0 0
9170 30 25 1 0 0 0 0
9171 26 31 1 0 0 0 0
9172 27 32 1 0 0 0 0
9173 28 33 1 6 0 0 0
9174 30 34 1 0 0 0 0
9175 30 35 1 0 0 0 0
9176 31 36 1 0 0 0 0
9177 34 37 2 0 0 0 0
9178 35 38 1 0 0 0 0
9179 35 39 1 6 0 0 0
9180 37 40 1 0 0 0 0
9181 37 41 1 0 0 0 0
9182 38 42 1 1 0 0 0
9183 40 43 1 6 0 0 0
9184 41 44 1 0 0 0 0
9185 8 10 1 0 0 0 0
9186 18 20 1 0 0 0 0
9187 28 31 1 0 0 0 0
9188 38 40 1 0 0 0 0
9189 30 45 1 1 0 0 0
9190 1 2 1 0 0 0 0
9191 7 46 1 1 0 0 0
9192 1 3 1 6 0 0 0
9193 10 47 1 1 0 0 0
9194 M END
9195 > <Name>
9196 Acarbose
9197
9198 > <MolecularFormula>
9199 C25H43NO18
9200
9201 > <MolecularWeight>
9202 645.60
9203
9204 > <ExactMass>
9205 645.2480
9206
9207 > <HeavyAtoms>
9208 44
9209
9210 > <Rings>
9211 4
9212
9213 > <AromaticRings>
9214 0
9215
9216 > <MolecularVolume>
9217 558.20
9218
9219 > <RotatableBonds>
9220 9
9221
9222 > <HydrogenBondDonors>
9223 14
9224
9225 > <HydrogenBondAcceptors>
9226 19
9227
9228 > <SLogP>
9229 -2.27
9230
9231 > <SMR>
9232 148.93
9233
9234 > <TPSA>
9235 327.38
9236
9237 > <Fsp3Carbons>
9238 0.92
9239
9240 > <Sp3Carbons>
9241 23
9242
9243 > <MolecularComplexity>
9244 51
9245
9246 $$$$
9247 Filipin
9248 NPC 12051113412D
9249
9250 46 46 0 0 0 0 999 V2000
9251 0.0625 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9252 0.7770 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9253 1.4914 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9254 0.7770 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9255 2.2059 1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9256 2.9204 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9257 2.9204 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9258 3.6349 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9259 3.6349 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9260 4.3493 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9261 4.3493 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9262 5.0638 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9263 5.0638 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9264 3.6349 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9265 4.3493 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9266 3.6349 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9267 2.9204 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9268 2.2059 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9269 1.4914 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9270 0.7770 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9271 0.0625 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9272 -0.6520 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9273 -1.3664 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9274 -2.0809 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9275 -1.3664 -4.3063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9276 -2.0809 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9277 -2.7954 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9278 -1.3664 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9279 -1.3664 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9280 -0.6520 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9281 -0.6520 0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9282 0.0625 0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9283 -0.6520 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9284 0.0625 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9285 0.7770 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9286 2.2059 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9287 2.9204 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9288 2.2059 2.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9289 -2.0809 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9290 -2.7954 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9291 -3.5099 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9292 -4.2243 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9293 -4.9388 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9294 -5.6533 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9295 -2.0809 0.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9296 5.7783 -1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9297 1 2 1 0 0 0 0
9298 2 3 1 0 0 0 0
9299 2 4 1 0 0 0 0
9300 3 5 1 0 0 0 0
9301 5 6 1 0 0 0 0
9302 6 7 1 0 0 0 0
9303 7 8 1 0 0 0 0
9304 8 9 1 0 0 0 0
9305 9 10 1 0 0 0 0
9306 10 11 1 0 0 0 0
9307 11 12 1 0 0 0 0
9308 12 13 2 0 0 0 0
9309 11 14 1 0 0 0 0
9310 13 15 1 0 0 0 0
9311 15 16 2 0 0 0 0
9312 16 17 1 0 0 0 0
9313 17 18 2 0 0 0 0
9314 18 19 1 0 0 0 0
9315 19 20 2 0 0 0 0
9316 20 21 1 0 0 0 0
9317 21 22 2 0 0 0 0
9318 22 23 1 0 0 0 0
9319 23 24 1 0 0 0 0
9320 23 25 1 0 0 0 0
9321 24 26 1 0 0 0 0
9322 24 27 1 0 0 0 0
9323 26 28 1 0 0 0 0
9324 28 29 1 0 0 0 0
9325 29 30 1 0 0 0 0
9326 30 31 1 0 0 0 0
9327 31 32 1 0 0 0 0
9328 32 1 1 0 0 0 0
9329 28 33 2 0 0 0 0
9330 30 34 1 0 0 0 0
9331 32 35 1 0 0 0 0
9332 7 36 1 0 0 0 0
9333 9 37 1 0 0 0 0
9334 5 38 1 0 0 0 0
9335 29 39 1 0 0 0 0
9336 39 40 1 0 0 0 0
9337 40 41 1 0 0 0 0
9338 41 42 1 0 0 0 0
9339 42 43 1 0 0 0 0
9340 43 44 1 0 0 0 0
9341 39 45 1 0 0 0 0
9342 12 46 1 0 0 0 0
9343 M END
9344 > <Name>
9345 Filipin
9346
9347 > <MolecularFormula>
9348 C35H58O11
9349
9350 > <MolecularWeight>
9351 654.83
9352
9353 > <ExactMass>
9354 654.3979
9355
9356 > <HeavyAtoms>
9357 46
9358
9359 > <Rings>
9360 1
9361
9362 > <AromaticRings>
9363 0
9364
9365 > <MolecularVolume>
9366 682.55
9367
9368 > <RotatableBonds>
9369 5
9370
9371 > <HydrogenBondDonors>
9372 9
9373
9374 > <HydrogenBondAcceptors>
9375 11
9376
9377 > <SLogP>
9378 4.75
9379
9380 > <SMR>
9381 180.39
9382
9383 > <TPSA>
9384 210.44
9385
9386 > <Fsp3Carbons>
9387 0.69
9388
9389 > <Sp3Carbons>
9390 24
9391
9392 > <MolecularComplexity>
9393 44
9394
9395 $$$$
9396 Dihydrocodeine
9397 NPC 12051113412D
9398
9399 22 26 0 0 1 0 999 V2000
9400 -2.0652 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9401 -1.2718 2.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9402 -0.8342 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9403 -1.5307 0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9404 -1.4820 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9405 -0.7376 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9406 -0.5908 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9407 0.2032 -1.5048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9408 0.8073 -0.9574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9409 1.6064 -1.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9410 2.1883 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9411 1.9653 0.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9412 2.5354 0.8094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9413 1.1666 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9414 0.7276 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9415 -0.0887 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9416 -0.0887 0.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9417 0.6175 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9418 -0.2664 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9419 -0.8667 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9420 -0.5902 -1.5799 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
9421 -1.4045 -1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9422 1 2 1 0 0 0 0
9423 2 3 1 0 0 0 0
9424 3 4 1 0 0 0 0
9425 4 5 2 0 0 0 0
9426 5 6 1 0 0 0 0
9427 6 7 1 0 0 0 0
9428 7 8 1 0 0 0 0
9429 8 9 1 0 0 0 0
9430 9 10 1 1 0 0 0
9431 10 11 1 0 0 0 0
9432 11 12 1 0 0 0 0
9433 12 13 1 1 0 0 0
9434 12 14 1 0 0 0 0
9435 14 15 1 1 0 0 0
9436 15 16 1 0 0 0 0
9437 3 16 2 0 0 0 0
9438 16 17 1 0 0 0 0
9439 6 17 2 0 0 0 0
9440 18 17 1 1 0 0 0
9441 9 18 1 0 0 0 0
9442 14 18 1 0 0 0 0
9443 18 19 1 0 0 0 0
9444 19 20 1 0 0 0 0
9445 20 21 1 0 0 0 0
9446 8 21 1 6 0 0 0
9447 21 22 1 0 0 0 0
9448 M END
9449 > <Name>
9450 Dihydrocodeine
9451
9452 > <MolecularFormula>
9453 C18H23NO3
9454
9455 > <MolecularWeight>
9456 301.38
9457
9458 > <ExactMass>
9459 301.1678
9460
9461 > <HeavyAtoms>
9462 22
9463
9464 > <Rings>
9465 5
9466
9467 > <AromaticRings>
9468 1
9469
9470 > <MolecularVolume>
9471 276.71
9472
9473 > <RotatableBonds>
9474 1
9475
9476 > <HydrogenBondDonors>
9477 1
9478
9479 > <HydrogenBondAcceptors>
9480 4
9481
9482 > <SLogP>
9483 2.87
9484
9485 > <SMR>
9486 84.58
9487
9488 > <TPSA>
9489 44.00
9490
9491 > <Fsp3Carbons>
9492 0.67
9493
9494 > <Sp3Carbons>
9495 12
9496
9497 > <MolecularComplexity>
9498 62
9499
9500 $$$$
9501 Fubrogonium
9502 NPC 12051113412D
9503
9504 19 19 0 0 0 0 999 V2000
9505 -2.2950 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9506 -1.9228 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9507 -2.3742 -0.1278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
9508 -2.8257 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9509 -3.0647 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9510 -3.8010 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9511 -1.6837 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9512 -0.9475 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9513 -0.2570 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9514 -0.3027 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9515 0.4793 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9516 1.1698 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9517 1.1241 1.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9518 1.9060 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9519 2.0376 -0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9520 2.8528 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9521 3.2251 -0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9522 4.0395 0.0365 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
9523 2.6399 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9524 1 2 1 0 0 0 0
9525 2 3 1 0 0 0 0
9526 3 4 1 0 0 0 0
9527 3 5 1 0 0 0 0
9528 5 6 1 0 0 0 0
9529 3 7 1 0 0 0 0
9530 7 8 1 0 0 0 0
9531 8 9 1 0 0 0 0
9532 9 10 1 0 0 0 0
9533 9 11 1 0 0 0 0
9534 11 12 1 0 0 0 0
9535 12 13 2 0 0 0 0
9536 12 14 1 0 0 0 0
9537 14 15 2 0 0 0 0
9538 15 16 1 0 0 0 0
9539 16 17 2 0 0 0 0
9540 17 18 1 0 0 0 0
9541 17 19 1 0 0 0 0
9542 14 19 1 0 0 0 0
9543 M CHG 1 3 1
9544 M END
9545 > <Name>
9546 Fubrogonium
9547
9548 > <MolecularFormula>
9549 C14H23BrNO3+
9550
9551 > <MolecularWeight>
9552 333.24
9553
9554 > <ExactMass>
9555 332.0861
9556
9557 > <HeavyAtoms>
9558 19
9559
9560 > <Rings>
9561 1
9562
9563 > <AromaticRings>
9564 1
9565
9566 > <MolecularVolume>
9567 277.55
9568
9569 > <RotatableBonds>
9570 8
9571
9572 > <HydrogenBondDonors>
9573 0
9574
9575 > <HydrogenBondAcceptors>
9576 4
9577
9578 > <SLogP>
9579 4.60
9580
9581 > <SMR>
9582 80.02
9583
9584 > <TPSA>
9585 39.44
9586
9587 > <Fsp3Carbons>
9588 0.64
9589
9590 > <Sp3Carbons>
9591 9
9592
9593 > <MolecularComplexity>
9594 57
9595
9596 $$$$
9597 Dimethisterone
9598 NPC 12051113412D
9599
9600 25 28 0 0 1 0 999 V2000
9601 3.1171 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9602 2.6416 -2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9603 2.1662 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9604 1.6908 -0.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9605 1.7025 -1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9606 2.1757 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9607 1.6908 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9608 0.9062 0.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9609 0.1917 0.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9610 0.1917 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9611 -0.5228 1.7700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9612 -0.5228 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9613 -1.2373 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9614 -1.9517 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9615 -2.6662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9616 -3.3807 1.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9617 -2.6662 0.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9618 -1.9517 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9619 -1.2373 0.5325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9620 -1.2373 -0.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9621 -0.5228 0.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9622 -0.5228 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9623 0.1917 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9624 0.9062 -0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9625 0.8474 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9626 1 2 1 0 0 0 0
9627 2 3 3 0 0 0 0
9628 3 4 1 0 0 0 0
9629 4 5 1 1 0 0 0
9630 4 6 1 0 0 0 0
9631 6 7 1 0 0 0 0
9632 8 7 1 1 0 0 0
9633 8 9 1 0 0 0 0
9634 9 10 1 6 0 0 0
9635 10 11 1 0 0 0 0
9636 11 12 1 1 0 0 0
9637 11 13 1 0 0 0 0
9638 13 14 2 0 0 0 0
9639 14 15 1 0 0 0 0
9640 15 16 2 0 0 0 0
9641 15 17 1 0 0 0 0
9642 17 18 1 0 0 0 0
9643 18 19 1 0 0 0 0
9644 13 19 1 0 0 0 0
9645 19 20 1 1 0 0 0
9646 19 21 1 0 0 0 0
9647 9 21 1 0 0 0 0
9648 21 22 1 6 0 0 0
9649 22 23 1 0 0 0 0
9650 23 24 1 0 0 0 0
9651 4 24 1 0 0 0 0
9652 8 24 1 0 0 0 0
9653 24 25 1 6 0 0 0
9654 M END
9655 > <Name>
9656 Dimethisterone
9657
9658 > <MolecularFormula>
9659 C23H32O2
9660
9661 > <MolecularWeight>
9662 340.50
9663
9664 > <ExactMass>
9665 340.2402
9666
9667 > <HeavyAtoms>
9668 25
9669
9670 > <Rings>
9671 4
9672
9673 > <AromaticRings>
9674 0
9675
9676 > <MolecularVolume>
9677 364.04
9678
9679 > <RotatableBonds>
9680 0
9681
9682 > <HydrogenBondDonors>
9683 1
9684
9685 > <HydrogenBondAcceptors>
9686 2
9687
9688 > <SLogP>
9689 4.81
9690
9691 > <SMR>
9692 100.17
9693
9694 > <TPSA>
9695 37.30
9696
9697 > <Fsp3Carbons>
9698 0.78
9699
9700 > <Sp3Carbons>
9701 18
9702
9703 > <MolecularComplexity>
9704 42
9705
9706 $$$$
9707 Gefarnate
9708 NPC 12051113412D
9709
9710 29 28 0 0 0 0 999 V2000
9711 -1.6695 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9712 -0.9347 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9713 -2.3849 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9714 -1.6733 0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9715 -0.2193 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9716 -3.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9717 0.4924 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9718 -3.8313 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9719 1.2233 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9720 -3.8313 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9721 1.9426 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9722 1.2233 0.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9723 -4.5621 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9724 -3.2504 -1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9725 2.6696 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9726 -5.2892 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9727 3.4005 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9728 -5.2892 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9729 4.1120 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9730 -5.9970 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9731 4.8429 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9732 4.1120 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9733 -5.9970 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9734 -6.7008 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9735 5.5814 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9736 5.5814 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9737 6.2854 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9738 6.2854 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9739 6.9932 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9740 1 2 2 0 0 0 0
9741 1 3 1 0 0 0 0
9742 1 4 1 0 0 0 0
9743 2 5 1 0 0 0 0
9744 3 6 1 0 0 0 0
9745 5 7 1 0 0 0 0
9746 6 8 1 0 0 0 0
9747 7 9 1 0 0 0 0
9748 8 10 2 0 0 0 0
9749 9 11 1 0 0 0 0
9750 9 12 2 0 0 0 0
9751 10 13 1 0 0 0 0
9752 10 14 1 0 0 0 0
9753 11 15 1 0 0 0 0
9754 13 16 1 0 0 0 0
9755 15 17 1 0 0 0 0
9756 16 18 1 0 0 0 0
9757 17 19 2 0 0 0 0
9758 18 20 2 0 0 0 0
9759 19 21 1 0 0 0 0
9760 19 22 1 0 0 0 0
9761 20 23 1 0 0 0 0
9762 20 24 1 0 0 0 0
9763 21 25 1 0 0 0 0
9764 25 26 1 0 0 0 0
9765 26 27 2 0 0 0 0
9766 27 28 1 0 0 0 0
9767 27 29 1 0 0 0 0
9768 M END
9769 > <Name>
9770 Gefarnate
9771
9772 > <MolecularFormula>
9773 C27H44O2
9774
9775 > <MolecularWeight>
9776 400.64
9777
9778 > <ExactMass>
9779 400.3341
9780
9781 > <HeavyAtoms>
9782 29
9783
9784 > <Rings>
9785 0
9786
9787 > <AromaticRings>
9788 0
9789
9790 > <MolecularVolume>
9791 477.40
9792
9793 > <RotatableBonds>
9794 15
9795
9796 > <HydrogenBondDonors>
9797 0
9798
9799 > <HydrogenBondAcceptors>
9800 2
9801
9802 > <SLogP>
9803 8.71
9804
9805 > <SMR>
9806 128.52
9807
9808 > <TPSA>
9809 26.30
9810
9811 > <Fsp3Carbons>
9812 0.59
9813
9814 > <Sp3Carbons>
9815 16
9816
9817 > <MolecularComplexity>
9818 29
9819
9820 $$$$
9821 Bremazocine
9822 NPC 12051113412D
9823
9824 23 26 0 0 0 0 999 V2000
9825 -1.4424 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9826 -0.5903 1.4020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9827 -2.1317 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9828 -1.7908 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9829 -0.3717 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9830 -2.4013 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9831 -1.8011 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9832 -0.9769 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9833 -2.8921 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9834 -2.0146 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9835 -1.4313 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9836 0.0398 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9837 0.8161 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9838 0.4036 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9839 1.2285 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9840 1.5305 2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9841 -3.7412 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9842 -4.1616 0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9843 -3.7571 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9844 -2.9321 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9845 -4.1775 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9846 -2.5053 3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9847 -1.3783 3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9848 1 4 1 0 0 0 0
9849 1 2 1 0 0 0 0
9850 1 3 1 0 0 0 0
9851 2 5 1 0 0 0 0
9852 4 7 1 0 0 0 0
9853 5 8 1 0 0 0 0
9854 6 7 1 0 0 0 0
9855 7 8 1 0 0 0 0
9856 3 9 1 0 0 0 0
9857 7 10 1 0 0 0 0
9858 10 11 1 0 0 0 0
9859 2 12 1 0 0 0 0
9860 12 13 1 0 0 0 0
9861 13 14 1 0 0 0 0
9862 15 13 1 0 0 0 0
9863 14 15 1 0 0 0 0
9864 13 16 1 0 0 0 0
9865 9 17 1 0 0 0 0
9866 9 6 2 0 0 0 0
9867 20 6 1 0 0 0 0
9868 17 18 2 0 0 0 0
9869 18 19 1 0 0 0 0
9870 19 20 2 0 0 0 0
9871 19 21 1 0 0 0 0
9872 4 22 1 0 0 0 0
9873 4 23 1 0 0 0 0
9874 M END
9875 > <Name>
9876 Bremazocine
9877
9878 > <MolecularFormula>
9879 C20H29NO2
9880
9881 > <MolecularWeight>
9882 315.45
9883
9884 > <ExactMass>
9885 315.2198
9886
9887 > <HeavyAtoms>
9888 23
9889
9890 > <Rings>
9891 4
9892
9893 > <AromaticRings>
9894 1
9895
9896 > <MolecularVolume>
9897 314.88
9898
9899 > <RotatableBonds>
9900 3
9901
9902 > <HydrogenBondDonors>
9903 2
9904
9905 > <HydrogenBondAcceptors>
9906 3
9907
9908 > <SLogP>
9909 4.36
9910
9911 > <SMR>
9912 93.73
9913
9914 > <TPSA>
9915 43.70
9916
9917 > <Fsp3Carbons>
9918 0.70
9919
9920 > <Sp3Carbons>
9921 14
9922
9923 > <MolecularComplexity>
9924 60
9925
9926 $$$$
9927 Estrone sulfate
9928 NPC 12051113412D
9929
9930 27 30 0 0 0 0 999 V2000
9931 1.2465 -0.1480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9932 0.5350 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9933 1.9637 0.2533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9934 1.2465 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9935 -0.1822 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9936 0.5350 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9937 1.9637 1.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9938 2.7492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9939 0.5350 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9940 -0.1822 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9941 -0.8823 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9942 1.2465 1.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9943 2.7492 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9944 1.9751 1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9945 3.2359 0.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9946 -0.8823 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9947 -1.6023 -0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9948 3.1192 1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9949 -1.6023 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9950 -2.3167 -1.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9951 -3.0282 -0.9733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9952 -3.6657 -0.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9953 -3.6144 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9954 -2.5613 -0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9955 1.2408 0.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9956 0.5294 -0.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9957 1.9610 -0.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9958 1 2 1 0 0 0 0
9959 1 3 1 0 0 0 0
9960 1 4 1 0 0 0 0
9961 2 5 1 0 0 0 0
9962 2 6 1 0 0 0 0
9963 3 7 1 0 0 0 0
9964 3 8 1 0 0 0 0
9965 4 9 1 0 0 0 0
9966 5 10 2 0 0 0 0
9967 5 11 1 0 0 0 0
9968 6 12 1 0 0 0 0
9969 7 13 1 0 0 0 0
9970 7 14 1 1 0 0 0
9971 8 15 1 0 0 0 0
9972 10 16 1 0 0 0 0
9973 11 17 2 0 0 0 0
9974 13 18 2 0 0 0 0
9975 16 19 2 0 0 0 0
9976 19 20 1 0 0 0 0
9977 20 21 1 0 0 0 0
9978 21 22 2 0 0 0 0
9979 21 23 2 0 0 0 0
9980 21 24 1 0 0 0 0
9981 7 12 1 0 0 0 0
9982 9 10 1 0 0 0 0
9983 13 15 1 0 0 0 0
9984 17 19 1 0 0 0 0
9985 1 25 1 1 0 0 0
9986 2 26 1 6 0 0 0
9987 3 27 1 6 0 0 0
9988 M END
9989 > <Name>
9990 Estrone sulfate
9991
9992 > <MolecularFormula>
9993 C18H22O5S
9994
9995 > <MolecularWeight>
9996 350.43
9997
9998 > <ExactMass>
9999 350.1188
10000
10001 > <HeavyAtoms>
10002 24
10003
10004 > <Rings>
10005 4
10006
10007 > <AromaticRings>
10008 1
10009
10010 > <MolecularVolume>
10011 311.52
10012
10013 > <RotatableBonds>
10014 2
10015
10016 > <HydrogenBondDonors>
10017 1
10018
10019 > <HydrogenBondAcceptors>
10020 5
10021
10022 > <SLogP>
10023 4.54
10024
10025 > <SMR>
10026 88.15
10027
10028 > <TPSA>
10029 80.67
10030
10031 > <Fsp3Carbons>
10032 0.61
10033
10034 > <Sp3Carbons>
10035 11
10036
10037 > <MolecularComplexity>
10038 56
10039
10040 $$$$
10041 Ergocalciferol
10042 NPC 12051113412D
10043
10044 31 33 0 0 0 0 999 V2000
10045 -0.2352 0.9092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10046 -0.2352 0.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10047 0.5494 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10048 -0.9514 1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10049 -0.4528 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10050 -0.9478 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10051 0.8571 1.9334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10052 -1.6744 0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10053 -0.9338 -1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10054 -1.6640 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10055 1.6725 2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10056 0.3408 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10057 -1.6534 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10058 2.1830 1.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10059 -1.6534 -2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10060 2.9991 1.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10061 -0.9407 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10062 -2.3660 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10063 3.5154 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10064 3.2912 2.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10065 -0.9407 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10066 -0.2281 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10067 -2.3660 -3.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10068 3.2188 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10069 4.3303 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10070 -1.6534 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10071 -3.0716 -4.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10072 -0.0878 -0.7478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10073 1.3727 1.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10074 0.5494 -0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10075 1.0343 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10076 1 4 1 0 0 0 0
10077 1 5 1 1 0 0 0
10078 2 6 1 0 0 0 0
10079 3 7 1 0 0 0 0
10080 4 8 1 0 0 0 0
10081 6 9 2 0 0 0 0
10082 6 10 1 0 0 0 0
10083 7 11 1 0 0 0 0
10084 7 12 1 6 0 0 0
10085 9 13 1 0 0 0 0
10086 11 14 2 0 0 0 0
10087 13 15 2 0 0 0 0
10088 14 16 1 0 0 0 0
10089 15 17 1 0 0 0 0
10090 15 18 1 0 0 0 0
10091 16 19 1 0 0 0 0
10092 16 20 1 6 0 0 0
10093 17 21 1 0 0 0 0
10094 17 22 2 0 0 0 0
10095 18 23 1 0 0 0 0
10096 19 24 1 0 0 0 0
10097 19 25 1 0 0 0 0
10098 21 26 1 0 0 0 0
10099 23 27 1 6 0 0 0
10100 8 10 1 0 0 0 0
10101 23 26 1 0 0 0 0
10102 2 28 1 6 0 0 0
10103 3 29 1 6 0 0 0
10104 2 30 1 0 0 0 0
10105 1 2 1 0 0 0 0
10106 3 1 1 0 0 0 0
10107 30 31 1 0 0 0 0
10108 3 31 1 0 0 0 0
10109 M END
10110 > <Name>
10111 Ergocalciferol
10112
10113 > <MolecularFormula>
10114 C28H44O
10115
10116 > <MolecularWeight>
10117 396.65
10118
10119 > <ExactMass>
10120 396.3392
10121
10122 > <HeavyAtoms>
10123 29
10124
10125 > <Rings>
10126 3
10127
10128 > <AromaticRings>
10129 0
10130
10131 > <MolecularVolume>
10132 454.11
10133
10134 > <RotatableBonds>
10135 5
10136
10137 > <HydrogenBondDonors>
10138 1
10139
10140 > <HydrogenBondAcceptors>
10141 1
10142
10143 > <SLogP>
10144 7.93
10145
10146 > <SMR>
10147 126.15
10148
10149 > <TPSA>
10150 20.23
10151
10152 > <Fsp3Carbons>
10153 0.71
10154
10155 > <Sp3Carbons>
10156 20
10157
10158 > <MolecularComplexity>
10159 39
10160
10161 $$$$
10162 Sitosterol alpha1
10163 NPC 12051113412D
10164
10165 31 34 0 0 1 0 999 V2000
10166 4.4039 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10167 3.5969 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10168 3.0449 -2.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10169 2.2379 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10170 1.9830 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10171 1.1760 -1.1211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10172 0.6239 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10173 0.9210 -0.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10174 1.4060 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10175 0.9210 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10176 0.1364 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10177 -0.5780 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10178 -0.5780 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10179 -1.2925 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10180 -2.0070 1.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10181 -2.7215 2.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10182 -2.7215 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10183 -3.4359 1.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10184 -4.1504 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10185 -3.4359 1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10186 -2.7215 0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10187 -2.0070 1.1559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10188 -2.0070 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10189 -1.2925 0.7434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10190 -1.2925 -0.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10191 -0.5780 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10192 0.1364 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10193 0.0777 -0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10194 3.2998 -3.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10195 2.7478 -3.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10196 4.1068 -3.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10197 2 1 1 4 0 0 0
10198 2 3 2 0 0 0 0
10199 3 4 1 0 0 0 0
10200 4 5 1 0 0 0 0
10201 5 6 1 0 0 0 0
10202 6 7 1 1 0 0 0
10203 6 8 1 0 0 0 0
10204 8 9 1 6 0 0 0
10205 9 10 1 0 0 0 0
10206 10 11 1 0 0 0 0
10207 11 12 1 6 0 0 0
10208 12 13 2 0 0 0 0
10209 13 14 1 0 0 0 0
10210 14 15 1 0 0 0 0
10211 15 16 1 0 0 0 0
10212 16 17 1 0 0 0 0
10213 16 18 1 0 0 0 0
10214 18 19 1 6 0 0 0
10215 18 20 1 0 0 0 0
10216 20 21 1 0 0 0 0
10217 21 22 1 0 0 0 0
10218 15 22 1 0 0 0 0
10219 22 23 1 6 0 0 0
10220 22 24 1 0 0 0 0
10221 24 12 1 6 0 0 0
10222 24 25 1 0 0 0 0
10223 25 26 1 0 0 0 0
10224 26 27 1 0 0 0 0
10225 8 27 1 0 0 0 0
10226 11 27 1 0 0 0 0
10227 27 28 1 6 0 0 0
10228 3 29 1 0 0 0 0
10229 29 30 1 0 0 0 0
10230 29 31 1 0 0 0 0
10231 M END
10232 > <Name>
10233 Sitosterol alpha1
10234
10235 > <MolecularFormula>
10236 C30H50O
10237
10238 > <MolecularWeight>
10239 426.72
10240
10241 > <ExactMass>
10242 426.3862
10243
10244 > <HeavyAtoms>
10245 31
10246
10247 > <Rings>
10248 4
10249
10250 > <AromaticRings>
10251 0
10252
10253 > <MolecularVolume>
10254 481.63
10255
10256 > <RotatableBonds>
10257 5
10258
10259 > <HydrogenBondDonors>
10260 1
10261
10262 > <HydrogenBondAcceptors>
10263 1
10264
10265 > <SLogP>
10266 8.48
10267
10268 > <SMR>
10269 133.25
10270
10271 > <TPSA>
10272 20.23
10273
10274 > <Fsp3Carbons>
10275 0.87
10276
10277 > <Sp3Carbons>
10278 26
10279
10280 > <MolecularComplexity>
10281 40
10282
10283 $$$$
10284 Glucametacin
10285 NPC 12051113412D
10286
10287 36 38 0 0 1 0 999 V2000
10288 4.1769 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10289 3.4624 -0.1531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10290 2.7479 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10291 2.7479 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10292 2.0335 1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10293 1.3190 1.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10294 0.5344 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10295 0.2794 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10296 -0.5275 2.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10297 0.8315 2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10298 1.6384 2.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10299 2.1905 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10300 1.9355 3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10301 2.4876 4.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10302 1.1286 4.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10303 0.5765 3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10304 0.0494 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10305 -0.7756 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10306 0.5344 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10307 0.2794 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10308 -0.5275 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10309 -1.0796 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10310 -0.7825 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10311 -1.5895 -1.9078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10312 -2.1415 -1.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10313 -2.9485 -1.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10314 -1.8444 -2.6924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10315 -1.2924 -3.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10316 -2.6514 -2.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10317 -3.2034 -2.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10318 -2.9063 -3.6486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10319 -2.3543 -4.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10320 -3.7133 -3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10321 -3.9682 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10322 1.3190 0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10323 2.0335 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10324 1 2 1 0 0 0 0
10325 2 3 1 0 0 0 0
10326 3 4 1 0 0 0 0
10327 4 5 2 0 0 0 0
10328 5 6 1 0 0 0 0
10329 6 7 1 0 0 0 0
10330 7 8 1 0 0 0 0
10331 8 9 2 0 0 0 0
10332 8 10 1 0 0 0 0
10333 10 11 1 0 0 0 0
10334 11 12 2 0 0 0 0
10335 12 13 1 0 0 0 0
10336 13 14 1 0 0 0 0
10337 13 15 2 0 0 0 0
10338 15 16 1 0 0 0 0
10339 10 16 2 0 0 0 0
10340 7 17 1 0 0 0 0
10341 17 18 1 0 0 0 0
10342 17 19 2 0 0 0 0
10343 19 20 1 0 0 0 0
10344 20 21 1 0 0 0 0
10345 21 22 2 0 0 0 0
10346 21 23 1 0 0 0 0
10347 24 23 1 6 0 0 0
10348 24 25 1 0 0 0 0
10349 25 26 2 0 0 0 0
10350 24 27 1 0 0 0 0
10351 27 28 1 1 0 0 0
10352 27 29 1 0 0 0 0
10353 29 30 1 1 0 0 0
10354 29 31 1 0 0 0 0
10355 31 32 1 6 0 0 0
10356 31 33 1 0 0 0 0
10357 33 34 1 0 0 0 0
10358 19 35 1 0 0 0 0
10359 6 35 2 0 0 0 0
10360 35 36 1 0 0 0 0
10361 3 36 2 0 0 0 0
10362 M END
10363 > <Name>
10364 Glucametacin
10365
10366 > <MolecularFormula>
10367 C25H27ClN2O8
10368
10369 > <MolecularWeight>
10370 518.94
10371
10372 > <ExactMass>
10373 518.1456
10374
10375 > <HeavyAtoms>
10376 36
10377
10378 > <Rings>
10379 3
10380
10381 > <AromaticRings>
10382 3
10383
10384 > <MolecularVolume>
10385 452.41
10386
10387 > <RotatableBonds>
10388 10
10389
10390 > <HydrogenBondDonors>
10391 5
10392
10393 > <HydrogenBondAcceptors>
10394 10
10395
10396 > <SLogP>
10397 2.03
10398
10399 > <SMR>
10400 133.75
10401
10402 > <TPSA>
10403 158.32
10404
10405 > <Fsp3Carbons>
10406 0.32
10407
10408 > <Sp3Carbons>
10409 8
10410
10411 > <MolecularComplexity>
10412 73
10413
10414 $$$$
10415 Gadoteric acid
10416 NPC 12051113412D
10417
10418 28 28 0 0 0 0 999 V2000
10419 2.6400 -0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10420 2.4165 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10421 2.9586 -2.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10422 1.6084 -1.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10423 0.9675 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10424 1.3839 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10425 1.3883 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10426 0.9796 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10427 1.6117 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10428 2.4189 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10429 2.6403 0.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10430 2.9595 1.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10431 0.2674 1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10432 -0.5576 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10433 -1.2743 0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10434 -1.8071 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10435 -1.6385 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10436 -0.8440 2.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10437 -2.2611 2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10438 -1.6906 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10439 -1.6950 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10440 -1.2864 -1.2739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10441 -1.9179 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10442 -2.7262 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10443 -2.9500 -0.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10444 -3.2687 -2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10445 -0.5741 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10446 0.2509 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10447 1 2 1 0 0 0 0
10448 2 3 2 0 0 0 0
10449 2 4 1 0 0 0 0
10450 4 5 1 0 0 0 0
10451 5 6 1 0 0 0 0
10452 6 7 1 0 0 0 0
10453 7 8 1 0 0 0 0
10454 8 9 1 0 0 0 0
10455 9 10 1 0 0 0 0
10456 10 11 1 0 0 0 0
10457 10 12 2 0 0 0 0
10458 8 13 1 0 0 0 0
10459 13 14 1 0 0 0 0
10460 14 15 1 0 0 0 0
10461 15 16 1 0 0 0 0
10462 16 17 1 0 0 0 0
10463 17 18 1 0 0 0 0
10464 17 19 2 0 0 0 0
10465 15 20 1 0 0 0 0
10466 20 21 1 0 0 0 0
10467 21 22 1 0 0 0 0
10468 22 23 1 0 0 0 0
10469 23 24 1 0 0 0 0
10470 24 25 1 0 0 0 0
10471 24 26 2 0 0 0 0
10472 22 27 1 0 0 0 0
10473 27 28 1 0 0 0 0
10474 5 28 1 0 0 0 0
10475 M END
10476 > <Name>
10477 Gadoteric acid
10478
10479 > <MolecularFormula>
10480 C16H28N4O8
10481
10482 > <MolecularWeight>
10483 404.42
10484
10485 > <ExactMass>
10486 404.1907
10487
10488 > <HeavyAtoms>
10489 28
10490
10491 > <Rings>
10492 1
10493
10494 > <AromaticRings>
10495 0
10496
10497 > <MolecularVolume>
10498 376.76
10499
10500 > <RotatableBonds>
10501 8
10502
10503 > <HydrogenBondDonors>
10504 4
10505
10506 > <HydrogenBondAcceptors>
10507 12
10508
10509 > <SLogP>
10510 0.96
10511
10512 > <SMR>
10513 102.18
10514
10515 > <TPSA>
10516 162.16
10517
10518 > <Fsp3Carbons>
10519 0.75
10520
10521 > <Sp3Carbons>
10522 12
10523
10524 > <MolecularComplexity>
10525 41
10526
10527 $$$$
10528 Triclobisonium
10529 NPC 12051113412D
10530
10531 38 39 0 0 0 0 999 V2000
10532 4.4544 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10533 3.7399 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10534 3.7399 0.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10535 4.4544 1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10536 4.4544 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10537 5.1688 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10538 5.8833 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10539 5.1688 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10540 4.4544 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10541 3.7399 3.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10542 3.7399 2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10543 3.1792 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10544 2.9354 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10545 3.0254 -0.5782 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10546 3.4379 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10547 2.6129 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10548 2.3110 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10549 1.5965 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10550 0.8820 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10551 0.1675 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10552 -0.5469 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10553 -1.2614 -0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10554 -1.9759 -0.9907 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
10555 -1.5634 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10556 -2.3884 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10557 -2.6903 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10558 -2.6903 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10559 -3.4048 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10560 -4.1193 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10561 -4.8338 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10562 -4.8338 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10563 -4.1193 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10564 -5.5482 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10565 -6.2627 -0.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10566 -6.2627 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10567 -5.5482 -1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10568 -5.3044 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10569 -5.7920 -2.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10570 1 2 1 0 0 0 0
10571 2 3 1 0 0 0 0
10572 3 4 1 0 0 0 0
10573 4 5 1 0 0 0 0
10574 5 6 1 0 0 0 0
10575 6 7 1 0 0 0 0
10576 6 8 1 0 0 0 0
10577 8 9 1 0 0 0 0
10578 9 10 1 0 0 0 0
10579 10 11 1 0 0 0 0
10580 5 11 1 0 0 0 0
10581 11 12 1 0 0 0 0
10582 11 13 1 0 0 0 0
10583 2 14 1 0 0 0 0
10584 14 15 1 0 0 0 0
10585 14 16 1 0 0 0 0
10586 14 17 1 0 0 0 0
10587 17 18 1 0 0 0 0
10588 18 19 1 0 0 0 0
10589 19 20 1 0 0 0 0
10590 20 21 1 0 0 0 0
10591 21 22 1 0 0 0 0
10592 22 23 1 0 0 0 0
10593 23 24 1 0 0 0 0
10594 23 25 1 0 0 0 0
10595 23 26 1 0 0 0 0
10596 26 27 1 0 0 0 0
10597 26 28 1 0 0 0 0
10598 28 29 1 0 0 0 0
10599 29 30 1 0 0 0 0
10600 30 31 1 0 0 0 0
10601 31 32 1 0 0 0 0
10602 31 33 1 0 0 0 0
10603 33 34 1 0 0 0 0
10604 34 35 1 0 0 0 0
10605 35 36 1 0 0 0 0
10606 30 36 1 0 0 0 0
10607 36 37 1 0 0 0 0
10608 36 38 1 0 0 0 0
10609 M CHG 2 14 1 23 1
10610 M END
10611 > <Name>
10612 Triclobisonium
10613
10614 > <MolecularFormula>
10615 C36H74N2+2
10616
10617 > <MolecularWeight>
10618 534.99
10619
10620 > <ExactMass>
10621 534.5852
10622
10623 > <HeavyAtoms>
10624 38
10625
10626 > <Rings>
10627 2
10628
10629 > <AromaticRings>
10630 0
10631
10632 > <MolecularVolume>
10633 631.28
10634
10635 > <RotatableBonds>
10636 15
10637
10638 > <HydrogenBondDonors>
10639 0
10640
10641 > <HydrogenBondAcceptors>
10642 2
10643
10644 > <SLogP>
10645 11.10
10646
10647 > <SMR>
10648 172.39
10649
10650 > <TPSA>
10651 0.00
10652
10653 > <Fsp3Carbons>
10654 1.00
10655
10656 > <Sp3Carbons>
10657 36
10658
10659 > <MolecularComplexity>
10660 34
10661
10662 $$$$
10663 Ximelagatran
10664 NPC 12051113412D
10665
10666 36 38 0 0 1 0 999 V2000
10667 -5.9062 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10668 -5.1918 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10669 -6.6207 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10670 -4.4773 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10671 -3.7628 2.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10672 -4.4773 0.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10673 -2.9378 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10674 -3.7628 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10675 -2.9378 2.1938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10676 -2.2250 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10677 -1.5089 2.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10678 -0.7961 1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10679 -0.0800 2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10680 0.6329 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10681 1.3490 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10682 2.0618 1.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10683 2.7779 2.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10684 -2.2283 0.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10685 0.6296 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10686 -1.0616 2.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10687 -1.9062 2.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10688 0.1318 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10689 -0.3221 4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10690 -1.1457 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10691 -1.5154 3.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10692 -0.2380 2.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10693 -8.0673 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10694 -8.0493 2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10695 -7.3261 1.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10696 -6.6387 3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10697 -7.3619 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10698 -8.7905 3.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10699 -8.8085 4.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10700 -9.4959 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10701 -9.5317 4.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10702 -3.7628 1.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10703 1 2 1 0 0 0 0
10704 1 3 1 0 0 0 0
10705 2 4 1 0 0 0 0
10706 4 5 1 6 0 0 0
10707 4 6 2 0 0 0 0
10708 8 5 1 0 0 0 0
10709 5 9 1 0 0 0 0
10710 7 8 1 0 0 0 0
10711 9 7 1 0 0 0 0
10712 9 10 1 0 0 0 0
10713 10 11 1 0 0 0 0
10714 11 12 1 0 0 0 0
10715 12 13 1 0 0 0 0
10716 13 14 1 0 0 0 0
10717 14 15 1 0 0 0 0
10718 15 16 1 0 0 0 0
10719 16 17 1 0 0 0 0
10720 10 18 2 0 0 0 0
10721 14 19 2 0 0 0 0
10722 11 20 1 1 0 0 0
10723 11 21 1 6 0 0 0
10724 25 20 1 0 0 0 0
10725 20 26 1 0 0 0 0
10726 22 23 1 0 0 0 0
10727 23 24 1 0 0 0 0
10728 24 25 1 0 0 0 0
10729 26 22 1 0 0 0 0
10730 29 3 1 0 0 0 0
10731 3 30 2 0 0 0 0
10732 27 28 1 0 0 0 0
10733 28 29 2 0 0 0 0
10734 30 31 1 0 0 0 0
10735 27 31 2 0 0 0 0
10736 27 32 1 0 0 0 0
10737 32 33 2 0 0 0 0
10738 32 34 1 0 0 0 0
10739 33 35 1 0 0 0 0
10740 5 36 1 1 0 0 0
10741 M END
10742 > <Name>
10743 Ximelagatran
10744
10745 > <MolecularFormula>
10746 C24H35N5O5
10747
10748 > <MolecularWeight>
10749 473.57
10750
10751 > <ExactMass>
10752 473.2638
10753
10754 > <HeavyAtoms>
10755 34
10756
10757 > <Rings>
10758 3
10759
10760 > <AromaticRings>
10761 1
10762
10763 > <MolecularVolume>
10764 456.25
10765
10766 > <RotatableBonds>
10767 11
10768
10769 > <HydrogenBondDonors>
10770 4
10771
10772 > <HydrogenBondAcceptors>
10773 10
10774
10775 > <SLogP>
10776 2.70
10777
10778 > <SMR>
10779 128.27
10780
10781 > <TPSA>
10782 146.35
10783
10784 > <Fsp3Carbons>
10785 0.58
10786
10787 > <Sp3Carbons>
10788 14
10789
10790 > <MolecularComplexity>
10791 71
10792
10793 $$$$
10794 Loranil
10795 NPC 12051113412D
10796
10797 27 29 0 0 0 0 999 V2000
10798 2.9637 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10799 2.2493 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10800 1.5348 -1.8639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10801 0.8203 -1.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10802 0.8203 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10803 0.1058 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10804 0.1058 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10805 0.8203 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10806 0.8203 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10807 0.1058 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10808 0.1058 3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10809 -0.6086 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10810 -1.3231 2.2611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10811 -2.0376 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10812 -2.7520 2.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10813 -3.4665 1.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10814 -3.4665 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10815 -2.7520 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10816 -2.0376 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10817 -1.3231 0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10818 -1.3231 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10819 -0.6086 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10820 1.5348 -2.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10821 2.2493 -3.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10822 2.6618 -2.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10823 1.8368 -3.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10824 2.9637 -3.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10825 1 2 1 0 0 0 0
10826 2 3 1 0 0 0 0
10827 3 4 1 0 0 0 0
10828 4 5 1 0 0 0 0
10829 5 6 1 0 0 0 0
10830 6 7 1 0 0 0 0
10831 7 8 2 0 0 0 0
10832 8 9 1 0 0 0 0
10833 9 10 2 0 0 0 0
10834 10 11 1 0 0 0 0
10835 10 12 1 0 0 0 0
10836 12 13 1 0 0 0 0
10837 13 14 1 0 0 0 0
10838 14 15 1 0 0 0 0
10839 15 16 2 0 0 0 0
10840 16 17 1 0 0 0 0
10841 17 18 2 0 0 0 0
10842 18 19 1 0 0 0 0
10843 14 19 2 0 0 0 0
10844 19 20 1 0 0 0 0
10845 20 21 2 0 0 0 0
10846 20 22 1 0 0 0 0
10847 7 22 1 0 0 0 0
10848 12 22 2 0 0 0 0
10849 3 23 1 0 0 0 0
10850 23 24 1 0 0 0 0
10851 24 25 1 0 0 0 0
10852 24 26 1 0 0 0 0
10853 24 27 1 0 0 0 0
10854 M END
10855 > <Name>
10856 Loranil
10857
10858 > <MolecularFormula>
10859 C22H28N2O2S
10860
10861 > <MolecularWeight>
10862 384.53
10863
10864 > <ExactMass>
10865 384.1871
10866
10867 > <HeavyAtoms>
10868 27
10869
10870 > <Rings>
10871 3
10872
10873 > <AromaticRings>
10874 3
10875
10876 > <MolecularVolume>
10877 358.99
10878
10879 > <RotatableBonds>
10880 7
10881
10882 > <HydrogenBondDonors>
10883 2
10884
10885 > <HydrogenBondAcceptors>
10886 4
10887
10888 > <SLogP>
10889 6.55
10890
10891 > <SMR>
10892 119.82
10893
10894 > <TPSA>
10895 52.57
10896
10897 > <Fsp3Carbons>
10898 0.41
10899
10900 > <Sp3Carbons>
10901 9
10902
10903 > <MolecularComplexity>
10904 70
10905
10906 $$$$
10907 Ponfibrate
10908 NPC 12051113412D
10909
10910 24 26 0 0 0 0 999 V2000
10911 2.4595 -0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10912 2.4600 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10913 1.7453 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10914 1.0310 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10915 1.0310 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10916 1.7447 -0.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10917 3.1470 -0.8344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10918 0.4482 1.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10919 0.4491 -0.9628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10920 -0.9612 0.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10921 -0.3784 1.0286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10922 -0.3474 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10923 0.3705 2.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10924 -1.0997 2.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10925 -1.8961 1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10926 -2.6159 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10927 -0.3761 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10928 -0.9603 -0.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10929 -1.7567 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10930 -1.9698 -1.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10931 -1.3861 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10932 -0.5893 -1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10933 -1.3424 -2.7976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10934 0.7931 -1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10935 8 11 1 0 0 0 0
10936 5 6 2 0 0 0 0
10937 11 12 1 6 0 0 0
10938 6 1 1 0 0 0 0
10939 12 13 2 0 0 0 0
10940 1 2 2 0 0 0 0
10941 12 14 1 0 0 0 0
10942 1 7 1 0 0 0 0
10943 14 15 1 0 0 0 0
10944 3 4 2 0 0 0 0
10945 15 16 1 0 0 0 0
10946 4 8 1 0 0 0 0
10947 17 18 2 0 0 0 0
10948 5 9 1 0 0 0 0
10949 18 19 1 0 0 0 0
10950 9 17 1 0 0 0 0
10951 19 20 2 0 0 0 0
10952 4 5 1 0 0 0 0
10953 20 21 1 0 0 0 0
10954 18 10 1 0 0 0 0
10955 21 22 2 0 0 0 0
10956 22 17 1 0 0 0 0
10957 2 3 1 0 0 0 0
10958 21 23 1 0 0 0 0
10959 10 11 1 0 0 0 0
10960 9 24 1 1 0 0 0
10961 M END
10962 > <Name>
10963 Ponfibrate
10964
10965 > <MolecularFormula>
10966 C18H16Cl2O4
10967
10968 > <MolecularWeight>
10969 367.22
10970
10971 > <ExactMass>
10972 366.0426
10973
10974 > <HeavyAtoms>
10975 24
10976
10977 > <Rings>
10978 3
10979
10980 > <AromaticRings>
10981 2
10982
10983 > <MolecularVolume>
10984 308.18
10985
10986 > <RotatableBonds>
10987 3
10988
10989 > <HydrogenBondDonors>
10990 0
10991
10992 > <HydrogenBondAcceptors>
10993 4
10994
10995 > <SLogP>
10996 5.38
10997
10998 > <SMR>
10999 93.10
11000
11001 > <TPSA>
11002 48.90
11003
11004 > <Fsp3Carbons>
11005 0.28
11006
11007 > <Sp3Carbons>
11008 5
11009
11010 > <MolecularComplexity>
11011 45
11012
11013 $$$$
11014 Ingliforib
11015 NPC 12051113412D
11016
11017 34 37 0 0 0 0 999 V2000
11018 2.3314 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11019 1.5762 -8.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11020 2.2416 -9.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11021 1.4361 -9.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11022 1.0245 -9.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11023 1.0222 -10.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11024 0.1990 -9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11025 0.1967 -10.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11026 -0.2148 -9.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11027 -0.2148 -11.1584 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11028 3.0468 -8.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11029 3.7603 -8.7440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11030 3.0486 -7.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11031 4.4757 -8.3331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11032 5.1893 -8.7472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11033 4.0642 -7.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11034 4.4776 -6.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11035 4.6627 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11036 4.1611 -6.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11037 5.2956 -7.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11038 5.7972 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11039 5.4807 -5.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11040 5.9047 -8.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11041 5.9065 -7.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11042 6.6182 -8.7503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11043 4.8882 -7.6186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11044 7.3370 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11045 6.7813 -9.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11046 7.6008 -9.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11047 7.9442 -8.9037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11048 8.0058 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11049 8.7530 -8.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11050 4.7768 -9.4616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11051 5.6018 -9.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11052 2 1 1 0 0 0 0
11053 3 1 2 0 0 0 0
11054 4 3 1 0 0 0 0
11055 5 2 1 0 0 0 0
11056 6 4 1 0 0 0 0
11057 7 5 1 0 0 0 0
11058 8 6 2 0 0 0 0
11059 9 7 2 0 0 0 0
11060 10 8 1 0 0 0 0
11061 5 4 2 0 0 0 0
11062 9 8 1 0 0 0 0
11063 1 11 1 0 0 0 0
11064 11 12 1 0 0 0 0
11065 11 13 2 0 0 0 0
11066 12 14 1 0 0 0 0
11067 14 15 1 0 0 0 0
11068 14 16 1 1 0 0 0
11069 16 17 1 0 0 0 0
11070 19 17 1 0 0 0 0
11071 17 20 2 0 0 0 0
11072 18 19 2 0 0 0 0
11073 20 21 1 0 0 0 0
11074 21 22 2 0 0 0 0
11075 18 22 1 0 0 0 0
11076 15 23 1 0 0 0 0
11077 23 24 2 0 0 0 0
11078 23 25 1 0 0 0 0
11079 14 26 1 6 0 0 0
11080 27 25 1 0 0 0 0
11081 25 28 1 0 0 0 0
11082 28 29 1 0 0 0 0
11083 29 30 1 0 0 0 0
11084 27 30 1 0 0 0 0
11085 29 31 1 1 0 0 0
11086 30 32 1 1 0 0 0
11087 15 33 1 1 0 0 0
11088 15 34 1 6 0 0 0
11089 M END
11090 > <Name>
11091 Ingliforib
11092
11093 > <MolecularFormula>
11094 C23H24ClN3O5
11095
11096 > <MolecularWeight>
11097 457.91
11098
11099 > <ExactMass>
11100 457.1404
11101
11102 > <HeavyAtoms>
11103 32
11104
11105 > <Rings>
11106 4
11107
11108 > <AromaticRings>
11109 3
11110
11111 > <MolecularVolume>
11112 392.72
11113
11114 > <RotatableBonds>
11115 6
11116
11117 > <HydrogenBondDonors>
11118 5
11119
11120 > <HydrogenBondAcceptors>
11121 8
11122
11123 > <SLogP>
11124 2.65
11125
11126 > <SMR>
11127 122.27
11128
11129 > <TPSA>
11130 125.89
11131
11132 > <Fsp3Carbons>
11133 0.30
11134
11135 > <Sp3Carbons>
11136 7
11137
11138 > <MolecularComplexity>
11139 65
11140
11141 $$$$
11142 Amprenavir
11143 NPC 12051113412D
11144
11145 35 37 0 0 0 0 999 V2000
11146 3.8844 -6.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11147 3.8824 -6.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11148 4.5969 -7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11149 5.3115 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11150 5.3070 -6.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11151 4.5919 -5.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11152 -0.5042 -2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11153 0.3208 -2.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11154 0.5776 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11155 -0.0917 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11156 -0.7567 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11157 1.0292 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11158 1.7417 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11159 2.4542 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11160 3.1667 -2.4417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11161 3.8792 -2.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11162 4.5917 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11163 1.7399 -1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11164 3.1649 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11165 3.8784 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11166 4.5915 -1.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11167 5.3045 -1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11168 5.3032 -0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11169 4.5828 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11170 3.8726 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11171 3.8810 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11172 4.5964 -4.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11173 4.5982 -4.9109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11174 5.3099 -3.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11175 6.0253 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11176 6.7389 -3.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11177 3.7708 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11178 5.4208 -4.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11179 6.0271 -4.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11180 4.5983 -8.2078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11181 4 5 1 0 0 0 0
11182 13 18 2 0 0 0 0
11183 2 3 1 0 0 0 0
11184 15 19 1 1 0 0 0
11185 8 9 1 0 0 0 0
11186 19 20 1 0 0 0 0
11187 9 10 1 0 0 0 0
11188 20 21 2 0 0 0 0
11189 10 11 1 0 0 0 0
11190 21 22 1 0 0 0 0
11191 11 7 1 0 0 0 0
11192 22 23 2 0 0 0 0
11193 5 6 2 0 0 0 0
11194 23 24 1 0 0 0 0
11195 8 12 1 1 0 0 0
11196 24 25 2 0 0 0 0
11197 25 20 1 0 0 0 0
11198 6 1 1 0 0 0 0
11199 16 26 1 0 0 0 0
11200 12 13 1 0 0 0 0
11201 26 27 1 0 0 0 0
11202 7 8 1 0 0 0 0
11203 27 28 1 0 0 0 0
11204 13 14 1 0 0 0 0
11205 27 29 1 0 0 0 0
11206 1 2 2 0 0 0 0
11207 29 30 1 0 0 0 0
11208 14 15 1 0 0 0 0
11209 30 31 1 0 0 0 0
11210 3 4 2 0 0 0 0
11211 28 32 2 0 0 0 0
11212 15 16 1 0 0 0 0
11213 28 33 2 0 0 0 0
11214 28 6 1 0 0 0 0
11215 30 34 1 0 0 0 0
11216 16 17 1 6 0 0 0
11217 3 35 1 0 0 0 0
11218 M END
11219 > <Name>
11220 Amprenavir
11221
11222 > <MolecularFormula>
11223 C25H35N3O6S
11224
11225 > <MolecularWeight>
11226 505.63
11227
11228 > <ExactMass>
11229 505.2247
11230
11231 > <HeavyAtoms>
11232 35
11233
11234 > <Rings>
11235 3
11236
11237 > <AromaticRings>
11238 2
11239
11240 > <MolecularVolume>
11241 467.95
11242
11243 > <RotatableBonds>
11244 12
11245
11246 > <HydrogenBondDonors>
11247 3
11248
11249 > <HydrogenBondAcceptors>
11250 9
11251
11252 > <SLogP>
11253 5.48
11254
11255 > <SMR>
11256 136.77
11257
11258 > <TPSA>
11259 133.26
11260
11261 > <Fsp3Carbons>
11262 0.48
11263
11264 > <Sp3Carbons>
11265 12
11266
11267 > <MolecularComplexity>
11268 89
11269
11270 $$$$
11271 Taltirelin
11272 NPC 12051113412D
11273
11274 29 31 0 0 1 0 999 V2000
11275 -2.7500 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11276 -3.4645 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11277 -3.4645 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11278 -2.7500 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11279 -2.0355 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11280 -2.0355 -2.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11281 -4.1789 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11282 -2.7500 -4.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11283 -4.1789 -1.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11284 -1.3211 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11285 -1.3211 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11286 -0.6066 -2.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11287 0.1079 -1.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11288 0.1079 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11289 0.8223 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11290 0.8224 -0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11291 0.8223 -2.8813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11292 1.5368 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11293 0.1549 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11294 0.4098 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11295 1.2348 -4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11296 1.4898 -3.3662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11297 2.2744 -3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11298 2.4459 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11299 2.8875 -3.6633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11300 1.6054 0.6748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11301 0.8211 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11302 1.6074 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11303 2.0913 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11304 1 2 1 0 0 0 0
11305 2 3 1 0 0 0 0
11306 3 4 1 0 0 0 0
11307 4 5 1 0 0 0 0
11308 5 6 1 0 0 0 0
11309 1 6 1 0 0 0 0
11310 3 7 1 0 0 0 0
11311 4 8 2 0 0 0 0
11312 2 9 2 0 0 0 0
11313 6 10 1 1 0 0 0
11314 10 11 2 0 0 0 0
11315 10 12 1 0 0 0 0
11316 12 13 1 0 0 0 0
11317 13 14 1 1 0 0 0
11318 13 15 1 0 0 0 0
11319 14 16 1 0 0 0 0
11320 15 17 1 0 0 0 0
11321 15 18 2 0 0 0 0
11322 17 19 1 0 0 0 0
11323 17 22 1 0 0 0 0
11324 19 20 1 0 0 0 0
11325 20 21 1 0 0 0 0
11326 21 22 1 0 0 0 0
11327 22 23 1 6 0 0 0
11328 23 24 2 0 0 0 0
11329 23 25 1 0 0 0 0
11330 27 16 2 0 0 0 0
11331 16 28 1 0 0 0 0
11332 26 27 1 0 0 0 0
11333 28 29 2 0 0 0 0
11334 26 29 1 0 0 0 0
11335 M END
11336 > <Name>
11337 Taltirelin
11338
11339 > <MolecularFormula>
11340 C17H23N7O5
11341
11342 > <MolecularWeight>
11343 405.41
11344
11345 > <ExactMass>
11346 405.1761
11347
11348 > <HeavyAtoms>
11349 29
11350
11351 > <Rings>
11352 3
11353
11354 > <AromaticRings>
11355 1
11356
11357 > <MolecularVolume>
11358 357.15
11359
11360 > <RotatableBonds>
11361 6
11362
11363 > <HydrogenBondDonors>
11364 4
11365
11366 > <HydrogenBondAcceptors>
11367 12
11368
11369 > <SLogP>
11370 -1.16
11371
11372 > <SMR>
11373 99.82
11374
11375 > <TPSA>
11376 170.59
11377
11378 > <Fsp3Carbons>
11379 0.53
11380
11381 > <Sp3Carbons>
11382 9
11383
11384 > <MolecularComplexity>
11385 67
11386
11387 $$$$
11388 Clidinium
11389 NPC 12051113412D
11390
11391 26 29 0 0 0 0 999 V2000
11392 -0.7154 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11393 -1.0030 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11394 -0.4939 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11395 -0.7963 1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11396 -1.6157 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11397 -2.1279 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11398 -1.8209 0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11399 -1.4662 -0.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11400 -2.1272 -0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11401 -2.8824 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11402 -2.9788 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11403 -2.3211 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11404 -1.5645 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11405 -0.0030 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11406 -0.3029 0.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11407 -0.0070 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11408 0.7135 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11409 1.4259 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11410 2.2228 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11411 1.0134 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11412 1.8103 -1.1757 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
11413 3.0197 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11414 2.6072 -1.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11415 1.8103 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11416 2.2228 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11417 1.3978 -1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11418 1 2 1 0 0 0 0
11419 2 3 1 0 0 0 0
11420 3 4 2 0 0 0 0
11421 4 5 1 0 0 0 0
11422 5 6 2 0 0 0 0
11423 6 7 1 0 0 0 0
11424 2 7 2 0 0 0 0
11425 1 8 1 0 0 0 0
11426 8 9 1 0 0 0 0
11427 9 10 2 0 0 0 0
11428 10 11 1 0 0 0 0
11429 11 12 2 0 0 0 0
11430 12 13 1 0 0 0 0
11431 8 13 2 0 0 0 0
11432 1 14 1 0 0 0 0
11433 1 15 1 0 0 0 0
11434 14 16 2 0 0 0 0
11435 14 17 1 0 0 0 0
11436 17 18 1 0 0 0 0
11437 18 19 1 0 0 0 0
11438 18 20 1 0 0 0 0
11439 20 21 1 0 0 0 0
11440 19 22 1 0 0 0 0
11441 22 23 1 0 0 0 0
11442 21 23 1 0 0 0 0
11443 21 24 1 0 0 0 0
11444 24 25 1 0 0 0 0
11445 25 19 1 0 0 0 0
11446 21 26 1 0 0 0 0
11447 M CHG 1 21 1
11448 M END
11449 > <Name>
11450 Clidinium
11451
11452 > <MolecularFormula>
11453 C22H26NO3+
11454
11455 > <MolecularWeight>
11456 352.45
11457
11458 > <ExactMass>
11459 352.1913
11460
11461 > <HeavyAtoms>
11462 26
11463
11464 > <Rings>
11465 5
11466
11467 > <AromaticRings>
11468 2
11469
11470 > <MolecularVolume>
11471 334.33
11472
11473 > <RotatableBonds>
11474 5
11475
11476 > <HydrogenBondDonors>
11477 1
11478
11479 > <HydrogenBondAcceptors>
11480 4
11481
11482 > <SLogP>
11483 3.85
11484
11485 > <SMR>
11486 101.25
11487
11488 > <TPSA>
11489 46.53
11490
11491 > <Fsp3Carbons>
11492 0.41
11493
11494 > <Sp3Carbons>
11495 9
11496
11497 > <MolecularComplexity>
11498 61
11499
11500 $$$$
11501 Piroheptine
11502 NPC 12051113412D
11503
11504 23 26 0 0 0 0 999 V2000
11505 -1.1666 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11506 -1.3261 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11507 -0.7048 1.8030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11508 0.0995 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11509 0.5227 1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11510 -0.0201 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11511 -0.7787 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11512 -1.4870 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11513 0.1634 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11514 -0.4816 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11515 -1.1960 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11516 -1.9105 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11517 -1.9105 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11518 -1.1960 -1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11519 -0.4816 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11520 0.1634 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11521 0.9678 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11522 1.3257 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11523 2.1484 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11524 2.6131 -0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11525 2.2552 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11526 1.4325 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11527 0.9678 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11528 1 2 1 0 0 0 0
11529 2 3 1 0 0 0 0
11530 3 4 1 0 0 0 0
11531 4 5 1 0 0 0 0
11532 5 6 1 0 0 0 0
11533 6 7 1 0 0 0 0
11534 3 7 1 0 0 0 0
11535 7 8 1 0 0 0 0
11536 6 9 2 0 0 0 0
11537 9 10 1 0 0 0 0
11538 10 11 1 0 0 0 0
11539 11 12 2 0 0 0 0
11540 12 13 1 0 0 0 0
11541 13 14 2 0 0 0 0
11542 14 15 1 0 0 0 0
11543 10 15 2 0 0 0 0
11544 15 16 1 0 0 0 0
11545 16 17 1 0 0 0 0
11546 17 18 1 0 0 0 0
11547 18 19 1 0 0 0 0
11548 19 20 2 0 0 0 0
11549 20 21 1 0 0 0 0
11550 21 22 2 0 0 0 0
11551 22 23 1 0 0 0 0
11552 9 23 1 0 0 0 0
11553 18 23 2 0 0 0 0
11554 M END
11555 > <Name>
11556 Piroheptine
11557
11558 > <MolecularFormula>
11559 C22H25N
11560
11561 > <MolecularWeight>
11562 303.44
11563
11564 > <ExactMass>
11565 303.1987
11566
11567 > <HeavyAtoms>
11568 23
11569
11570 > <Rings>
11571 4
11572
11573 > <AromaticRings>
11574 2
11575
11576 > <MolecularVolume>
11577 310.44
11578
11579 > <RotatableBonds>
11580 1
11581
11582 > <HydrogenBondDonors>
11583 0
11584
11585 > <HydrogenBondAcceptors>
11586 1
11587
11588 > <SLogP>
11589 5.56
11590
11591 > <SMR>
11592 99.13
11593
11594 > <TPSA>
11595 3.24
11596
11597 > <Fsp3Carbons>
11598 0.36
11599
11600 > <Sp3Carbons>
11601 8
11602
11603 > <MolecularComplexity>
11604 44
11605
11606 $$$$
11607 Carubicin
11608 NPC 12051113412D
11609
11610 37 41 0 0 0 0 999 V2000
11611 4.7622 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11612 4.7637 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11613 5.4844 -3.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11614 4.0663 -3.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11615 4.0693 -1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11616 5.4874 -1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11617 6.2043 -2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11618 5.4829 -4.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11619 3.3519 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11620 4.0648 -4.2010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11621 3.3534 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11622 4.0708 -0.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11623 6.2058 -2.1476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11624 6.2013 -4.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11625 2.6320 -3.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11626 2.6350 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11627 6.6859 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11628 6.7553 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11629 6.9170 -4.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11630 6.1998 -5.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11631 1.9178 -2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11632 2.6305 -4.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11633 1.9193 -2.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11634 2.6365 -0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11635 7.3932 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11636 6.6883 -0.8733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11637 7.6354 -4.6111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11638 6.9140 -5.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11639 1.2099 -3.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11640 1.2130 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11641 7.6339 -5.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11642 8.3512 -4.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11643 6.9125 -6.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11644 0.4917 -2.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11645 1.2084 -4.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11646 0.4932 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11647 8.3482 -5.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11648 1 2 2 0 0 0 0
11649 1 3 1 0 0 0 0
11650 1 4 1 0 0 0 0
11651 2 5 1 0 0 0 0
11652 2 6 1 0 0 0 0
11653 3 7 1 0 0 0 0
11654 3 8 1 6 0 0 0
11655 4 9 2 0 0 0 0
11656 4 10 1 0 0 0 0
11657 5 11 2 0 0 0 0
11658 5 12 1 0 0 0 0
11659 6 13 1 0 0 0 0
11660 8 14 1 0 0 0 0
11661 9 15 1 0 0 0 0
11662 11 16 1 0 0 0 0
11663 13 17 1 1 0 0 0
11664 13 18 1 6 0 0 0
11665 14 19 1 0 0 0 0
11666 14 20 1 0 0 0 0
11667 15 21 1 0 0 0 0
11668 15 22 2 0 0 0 0
11669 16 23 1 0 0 0 0
11670 16 24 2 0 0 0 0
11671 17 25 1 0 0 0 0
11672 17 26 2 0 0 0 0
11673 19 27 1 0 0 0 0
11674 20 28 1 0 0 0 0
11675 21 29 1 0 0 0 0
11676 23 30 1 0 0 0 0
11677 27 31 1 0 0 0 0
11678 27 32 1 6 0 0 0
11679 28 33 1 6 0 0 0
11680 29 34 2 0 0 0 0
11681 29 35 1 0 0 0 0
11682 30 36 2 0 0 0 0
11683 31 37 1 6 0 0 0
11684 7 13 1 0 0 0 0
11685 9 11 1 0 0 0 0
11686 21 23 2 0 0 0 0
11687 28 31 1 0 0 0 0
11688 34 36 1 0 0 0 0
11689 M END
11690 > <Name>
11691 Carubicin
11692
11693 > <MolecularFormula>
11694 C26H27NO10
11695
11696 > <MolecularWeight>
11697 513.49
11698
11699 > <ExactMass>
11700 513.1635
11701
11702 > <HeavyAtoms>
11703 37
11704
11705 > <Rings>
11706 5
11707
11708 > <AromaticRings>
11709 2
11710
11711 > <MolecularVolume>
11712 449.90
11713
11714 > <RotatableBonds>
11715 3
11716
11717 > <HydrogenBondDonors>
11718 6
11719
11720 > <HydrogenBondAcceptors>
11721 11
11722
11723 > <SLogP>
11724 2.16
11725
11726 > <SMR>
11727 128.02
11728
11729 > <TPSA>
11730 198.91
11731
11732 > <Fsp3Carbons>
11733 0.42
11734
11735 > <Sp3Carbons>
11736 11
11737
11738 > <MolecularComplexity>
11739 60
11740
11741 $$$$
11742 Norfloxacin
11743 NPC 12051113412D
11744
11745 23 25 0 0 0 0 999 V2000
11746 1.8328 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11747 1.1183 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11748 1.1183 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11749 1.8328 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11750 1.8328 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11751 2.5472 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11752 2.5472 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11753 3.2617 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11754 1.1183 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11755 1.1183 1.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11756 0.4038 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11757 -0.3106 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11758 -1.0251 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11759 -1.7396 1.0761 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11760 -1.0251 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11761 -0.3106 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11762 0.4038 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11763 -1.7396 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11764 -2.4541 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11765 -3.1685 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11766 -3.1685 -1.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11767 -2.4541 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11768 -1.7396 -1.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11769 1 2 1 0 0 0 0
11770 2 3 1 0 0 0 0
11771 3 4 1 0 0 0 0
11772 4 5 2 0 0 0 0
11773 5 6 1 0 0 0 0
11774 6 7 1 0 0 0 0
11775 6 8 2 0 0 0 0
11776 5 9 1 0 0 0 0
11777 9 10 2 0 0 0 0
11778 9 11 1 0 0 0 0
11779 11 12 1 0 0 0 0
11780 12 13 2 0 0 0 0
11781 13 14 1 0 0 0 0
11782 13 15 1 0 0 0 0
11783 15 16 2 0 0 0 0
11784 16 17 1 0 0 0 0
11785 3 17 1 0 0 0 0
11786 11 17 2 0 0 0 0
11787 15 18 1 0 0 0 0
11788 18 19 1 0 0 0 0
11789 19 20 1 0 0 0 0
11790 20 21 1 0 0 0 0
11791 21 22 1 0 0 0 0
11792 22 23 1 0 0 0 0
11793 18 23 1 0 0 0 0
11794 M END
11795 > <Name>
11796 Norfloxacin
11797
11798 > <MolecularFormula>
11799 C16H18FN3O3
11800
11801 > <MolecularWeight>
11802 319.33
11803
11804 > <ExactMass>
11805 319.1332
11806
11807 > <HeavyAtoms>
11808 23
11809
11810 > <Rings>
11811 3
11812
11813 > <AromaticRings>
11814 2
11815
11816 > <MolecularVolume>
11817 276.08
11818
11819 > <RotatableBonds>
11820 3
11821
11822 > <HydrogenBondDonors>
11823 2
11824
11825 > <HydrogenBondAcceptors>
11826 6
11827
11828 > <SLogP>
11829 3.31
11830
11831 > <SMR>
11832 87.95
11833
11834 > <TPSA>
11835 74.57
11836
11837 > <Fsp3Carbons>
11838 0.38
11839
11840 > <Sp3Carbons>
11841 6
11842
11843 > <MolecularComplexity>
11844 72
11845
11846 $$$$
11847 Tibolone
11848 NPC 12051113412D
11849
11850 23 26 0 0 1 0 999 V2000
11851 0.9258 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11852 0.2113 -1.2510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11853 -0.5032 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11854 -1.2177 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11855 -1.2177 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11856 -1.9321 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11857 -2.6466 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11858 -2.6466 -1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11859 -3.3611 -1.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11860 -1.9321 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11861 -0.5032 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11862 -0.5032 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11863 0.2113 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11864 0.9258 0.8115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11865 0.8670 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11866 0.9258 -0.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11867 1.7104 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11868 2.1953 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11869 1.7104 1.0664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11870 1.7221 1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11871 2.1858 1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11872 2.6612 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11873 0.2113 -0.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11874 2 1 1 6 0 0 0
11875 2 3 1 0 0 0 0
11876 3 4 1 0 0 0 0
11877 4 5 2 0 0 0 0
11878 5 6 1 0 0 0 0
11879 6 7 1 0 0 0 0
11880 7 8 1 0 0 0 0
11881 8 9 2 0 0 0 0
11882 8 10 1 0 0 0 0
11883 4 10 1 0 0 0 0
11884 11 5 1 0 0 0 0
11885 11 12 1 1 0 0 0
11886 12 13 1 0 0 0 0
11887 14 13 1 0 0 0 0
11888 14 15 1 1 0 0 0
11889 16 14 1 0 0 0 0
11890 16 17 1 0 0 0 0
11891 17 18 1 0 0 0 0
11892 19 18 1 0 0 0 0
11893 14 19 1 0 0 0 0
11894 19 20 1 1 0 0 0
11895 19 21 1 0 0 0 0
11896 21 22 3 0 0 0 0
11897 23 16 1 6 0 0 0
11898 23 2 1 0 0 0 0
11899 23 11 1 0 0 0 0
11900 M END
11901 > <Name>
11902 Tibolone
11903
11904 > <MolecularFormula>
11905 C21H28O2
11906
11907 > <MolecularWeight>
11908 312.45
11909
11910 > <ExactMass>
11911 312.2089
11912
11913 > <HeavyAtoms>
11914 23
11915
11916 > <Rings>
11917 4
11918
11919 > <AromaticRings>
11920 0
11921
11922 > <MolecularVolume>
11923 329.44
11924
11925 > <RotatableBonds>
11926 0
11927
11928 > <HydrogenBondDonors>
11929 1
11930
11931 > <HydrogenBondAcceptors>
11932 2
11933
11934 > <SLogP>
11935 4.17
11936
11937 > <SMR>
11938 91.00
11939
11940 > <TPSA>
11941 37.30
11942
11943 > <Fsp3Carbons>
11944 0.76
11945
11946 > <Sp3Carbons>
11947 16
11948
11949 > <MolecularComplexity>
11950 42
11951
11952 $$$$
11953 Clometerone
11954 NPC 12051113412D
11955
11956 29 32 0 0 0 0 999 V2000
11957 0.9191 0.8021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11958 0.9191 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11959 1.7041 1.0533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11960 0.2055 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11961 1.0105 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11962 0.2055 -0.4367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11963 1.7041 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11964 2.1923 0.3883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11965 1.9639 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11966 -0.5024 0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11967 -0.5024 -0.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11968 0.2055 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11969 3.0201 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11970 1.4045 2.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11971 2.7717 2.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11972 -1.2160 -0.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11973 -0.5024 -1.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11974 -1.2160 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11975 -1.9382 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11976 -1.2160 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11977 -0.5024 -2.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11978 -1.9382 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11979 -2.6546 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11980 -2.6546 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11981 -3.3684 -1.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11982 1.0019 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11983 2.7803 1.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11984 -0.4795 -0.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11985 0.2055 0.3883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11986 1 2 1 0 0 0 0
11987 1 3 1 0 0 0 0
11988 1 4 1 0 0 0 0
11989 1 5 1 1 0 0 0
11990 2 6 1 0 0 0 0
11991 2 7 1 0 0 0 0
11992 3 8 1 0 0 0 0
11993 3 9 1 1 0 0 0
11994 4 10 1 0 0 0 0
11995 6 11 1 0 0 0 0
11996 6 12 1 0 0 0 0
11997 8 13 1 6 0 0 0
11998 9 14 1 0 0 0 0
11999 9 15 2 0 0 0 0
12000 11 16 1 0 0 0 0
12001 12 17 1 0 0 0 0
12002 16 18 1 0 0 0 0
12003 16 19 1 0 0 0 0
12004 16 20 1 1 0 0 0
12005 17 21 1 6 0 0 0
12006 18 22 2 0 0 0 0
12007 19 23 1 0 0 0 0
12008 22 24 1 0 0 0 0
12009 24 25 2 0 0 0 0
12010 7 8 1 0 0 0 0
12011 10 11 1 0 0 0 0
12012 17 18 1 0 0 0 0
12013 23 24 1 0 0 0 0
12014 2 26 1 6 0 0 0
12015 3 27 1 6 0 0 0
12016 11 28 1 6 0 0 0
12017 6 29 1 1 0 0 0
12018 M END
12019 > <Name>
12020 Clometerone
12021
12022 > <MolecularFormula>
12023 C22H31ClO2
12024
12025 > <MolecularWeight>
12026 362.93
12027
12028 > <ExactMass>
12029 362.2013
12030
12031 > <HeavyAtoms>
12032 25
12033
12034 > <Rings>
12035 4
12036
12037 > <AromaticRings>
12038 0
12039
12040 > <MolecularVolume>
12041 364.59
12042
12043 > <RotatableBonds>
12044 1
12045
12046 > <HydrogenBondDonors>
12047 0
12048
12049 > <HydrogenBondAcceptors>
12050 2
12051
12052 > <SLogP>
12053 5.47
12054
12055 > <SMR>
12056 100.96
12057
12058 > <TPSA>
12059 34.14
12060
12061 > <Fsp3Carbons>
12062 0.82
12063
12064 > <Sp3Carbons>
12065 18
12066
12067 > <MolecularComplexity>
12068 38
12069
12070 $$$$