Mercurial > repos > deepakjadmin > mayatool3_test2
comparison data/Sample4.sdf @ 0:4816e4a8ae95 draft default tip
Uploaded
author | deepakjadmin |
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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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children |
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-1:000000000000 | 0:4816e4a8ae95 |
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1 Monoxerutin | |
2 NPC 12051113412D | |
3 | |
4 46 50 0 0 1 0 999 V2000 | |
5 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6 2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
13 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
14 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
15 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
18 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
19 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
20 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
21 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
22 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
23 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
24 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
25 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
26 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
27 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
28 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
29 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
30 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
31 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
32 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
33 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
34 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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37 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
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39 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
40 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
41 -2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
42 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
43 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
44 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
45 1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
46 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
47 2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
48 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
49 2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
50 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
51 2 1 1 6 0 0 0 | |
52 2 3 1 0 0 0 0 | |
53 3 4 1 0 0 0 0 | |
54 4 5 1 0 0 0 0 | |
55 5 6 1 0 0 0 0 | |
56 7 6 1 1 0 0 0 | |
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58 8 9 1 0 0 0 0 | |
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61 11 12 2 0 0 0 0 | |
62 12 13 1 0 0 0 0 | |
63 13 14 1 0 0 0 0 | |
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70 18 20 2 0 0 0 0 | |
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80 28 29 1 0 0 0 0 | |
81 29 30 2 0 0 0 0 | |
82 30 31 1 0 0 0 0 | |
83 30 32 1 0 0 0 0 | |
84 32 33 1 0 0 0 0 | |
85 32 34 2 0 0 0 0 | |
86 27 34 1 0 0 0 0 | |
87 9 35 1 0 0 0 0 | |
88 35 36 1 6 0 0 0 | |
89 35 37 1 0 0 0 0 | |
90 37 38 1 1 0 0 0 | |
91 37 39 1 0 0 0 0 | |
92 7 39 1 0 0 0 0 | |
93 39 40 1 6 0 0 0 | |
94 4 41 1 0 0 0 0 | |
95 41 42 1 6 0 0 0 | |
96 41 43 1 0 0 0 0 | |
97 43 44 1 6 0 0 0 | |
98 43 45 1 0 0 0 0 | |
99 2 45 1 0 0 0 0 | |
100 45 46 1 1 0 0 0 | |
101 M END | |
102 > <Name> | |
103 Monoxerutin | |
104 | |
105 > <MolecularFormula> | |
106 C29H34O17 | |
107 | |
108 > <MolecularWeight> | |
109 654.57 | |
110 | |
111 > <ExactMass> | |
112 654.1796 | |
113 | |
114 > <HeavyAtoms> | |
115 46 | |
116 | |
117 > <Rings> | |
118 5 | |
119 | |
120 > <AromaticRings> | |
121 3 | |
122 | |
123 > <MolecularVolume> | |
124 544.07 | |
125 | |
126 > <RotatableBonds> | |
127 9 | |
128 | |
129 > <HydrogenBondDonors> | |
130 10 | |
131 | |
132 > <HydrogenBondAcceptors> | |
133 17 | |
134 | |
135 > <SLogP> | |
136 2.60 | |
137 | |
138 > <SMR> | |
139 157.81 | |
140 | |
141 > <TPSA> | |
142 282.80 | |
143 | |
144 > <Fsp3Carbons> | |
145 0.48 | |
146 | |
147 > <Sp3Carbons> | |
148 14 | |
149 | |
150 > <MolecularComplexity> | |
151 52 | |
152 | |
153 $$$$ | |
154 Glimepiride | |
155 NPC 12051113412D | |
156 | |
157 34 36 0 0 0 0 999 V2000 | |
158 -3.6360 -2.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
159 -3.5078 -1.4813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
160 -4.2433 -1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
161 -4.8260 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
162 -4.4507 -2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
163 2.2849 -0.1261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
164 1.5503 -0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
165 1.5080 -1.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
166 0.7734 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
167 0.0809 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
168 0.1232 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
169 0.8578 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
170 -0.6537 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
171 -1.3461 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
172 -2.0808 -1.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
173 -2.7732 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
174 -4.3733 -0.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
175 -2.7309 -0.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
176 -4.8244 -3.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
177 -5.6410 -1.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
178 -6.1595 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
179 2.7641 0.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
180 1.9095 0.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
181 2.9994 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
182 3.7139 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
183 3.7139 0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
184 4.4283 -0.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
185 5.1428 -0.1261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
186 5.8573 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
187 5.1428 0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
188 5.8573 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
189 6.5717 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
190 6.5717 0.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
191 7.2862 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
192 6 7 1 0 0 0 0 | |
193 1 5 1 0 0 0 0 | |
194 7 8 2 0 0 0 0 | |
195 8 9 1 0 0 0 0 | |
196 9 10 2 0 0 0 0 | |
197 10 11 1 0 0 0 0 | |
198 11 12 2 0 0 0 0 | |
199 12 7 1 0 0 0 0 | |
200 10 13 1 0 0 0 0 | |
201 13 14 1 0 0 0 0 | |
202 14 15 1 0 0 0 0 | |
203 1 2 1 0 0 0 0 | |
204 15 16 1 0 0 0 0 | |
205 16 2 1 0 0 0 0 | |
206 3 17 2 0 0 0 0 | |
207 16 18 2 0 0 0 0 | |
208 5 19 1 0 0 0 0 | |
209 2 3 1 0 0 0 0 | |
210 4 20 1 0 0 0 0 | |
211 20 21 1 0 0 0 0 | |
212 3 4 1 0 0 0 0 | |
213 6 22 2 0 0 0 0 | |
214 4 5 2 0 0 0 0 | |
215 6 23 2 0 0 0 0 | |
216 6 24 1 0 0 0 0 | |
217 24 25 1 0 0 0 0 | |
218 25 26 2 0 0 0 0 | |
219 25 27 1 0 0 0 0 | |
220 30 28 1 0 0 0 0 | |
221 28 31 1 0 0 0 0 | |
222 29 30 1 0 0 0 0 | |
223 31 32 1 0 0 0 0 | |
224 32 33 1 0 0 0 0 | |
225 29 33 1 0 0 0 0 | |
226 33 34 1 6 0 0 0 | |
227 28 27 1 1 0 0 0 | |
228 M END | |
229 > <Name> | |
230 Glimepiride | |
231 | |
232 > <MolecularFormula> | |
233 C24H34N4O5S | |
234 | |
235 > <MolecularWeight> | |
236 490.62 | |
237 | |
238 > <ExactMass> | |
239 490.2250 | |
240 | |
241 > <HeavyAtoms> | |
242 34 | |
243 | |
244 > <Rings> | |
245 3 | |
246 | |
247 > <AromaticRings> | |
248 1 | |
249 | |
250 > <MolecularVolume> | |
251 463.76 | |
252 | |
253 > <RotatableBonds> | |
254 10 | |
255 | |
256 > <HydrogenBondDonors> | |
257 3 | |
258 | |
259 > <HydrogenBondAcceptors> | |
260 9 | |
261 | |
262 > <SLogP> | |
263 5.01 | |
264 | |
265 > <SMR> | |
266 130.06 | |
267 | |
268 > <TPSA> | |
269 124.68 | |
270 | |
271 > <Fsp3Carbons> | |
272 0.54 | |
273 | |
274 > <Sp3Carbons> | |
275 13 | |
276 | |
277 > <MolecularComplexity> | |
278 82 | |
279 | |
280 $$$$ | |
281 Zofenoprilat | |
282 NPC 12051113412D | |
283 | |
284 21 22 0 0 1 0 999 V2000 | |
285 0.3298 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
286 -0.4771 -1.5370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
287 -0.7321 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
288 -0.1800 -2.9347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
289 -1.0292 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
290 -1.8361 -1.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
291 -0.7742 -0.1393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
292 0.0104 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
293 0.0104 0.9407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
294 -0.7742 1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
295 -1.2591 0.5282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
296 -2.0841 0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
297 -2.4966 -0.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
298 -2.4966 1.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
299 0.6778 1.4256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
300 1.4315 1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
301 1.5177 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
302 2.2714 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
303 2.9389 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
304 2.8526 1.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
305 2.0989 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
306 2 1 1 6 0 0 0 | |
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319 12 14 2 0 0 0 0 | |
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321 15 16 1 0 0 0 0 | |
322 16 17 1 0 0 0 0 | |
323 17 18 2 0 0 0 0 | |
324 18 19 1 0 0 0 0 | |
325 19 20 2 0 0 0 0 | |
326 20 21 1 0 0 0 0 | |
327 16 21 2 0 0 0 0 | |
328 M END | |
329 > <Name> | |
330 Zofenoprilat | |
331 | |
332 > <MolecularFormula> | |
333 C15H19NO3S2 | |
334 | |
335 > <MolecularWeight> | |
336 325.45 | |
337 | |
338 > <ExactMass> | |
339 325.0806 | |
340 | |
341 > <HeavyAtoms> | |
342 21 | |
343 | |
344 > <Rings> | |
345 2 | |
346 | |
347 > <AromaticRings> | |
348 1 | |
349 | |
350 > <MolecularVolume> | |
351 293.63 | |
352 | |
353 > <RotatableBonds> | |
354 5 | |
355 | |
356 > <HydrogenBondDonors> | |
357 1 | |
358 | |
359 > <HydrogenBondAcceptors> | |
360 4 | |
361 | |
362 > <SLogP> | |
363 3.54 | |
364 | |
365 > <SMR> | |
366 88.86 | |
367 | |
368 > <TPSA> | |
369 57.61 | |
370 | |
371 > <Fsp3Carbons> | |
372 0.47 | |
373 | |
374 > <Sp3Carbons> | |
375 7 | |
376 | |
377 > <MolecularComplexity> | |
378 55 | |
379 | |
380 $$$$ | |
381 Butirosin | |
382 NPC 12051113412D | |
383 | |
384 38 40 0 0 0 0 999 V2000 | |
385 2.1062 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
386 1.6084 0.4515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
387 1.4920 -1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
388 3.0819 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
389 0.5821 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
390 2.1062 1.1124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
391 1.1730 -2.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
392 3.5756 0.4515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
393 3.5718 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
394 -0.3821 0.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
395 3.0819 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
396 1.5230 1.8239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
397 0.1078 -2.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
398 0.7569 -3.6929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
399 4.3805 0.4515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
400 -0.8914 1.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
401 -0.8914 -0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
402 -0.9847 -2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
403 -0.5687 -3.6929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
404 1.2313 -4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
405 4.7848 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
406 -1.8634 1.0775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
407 -1.8634 -0.2211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
408 -0.4871 -0.9714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
409 -1.6612 -2.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
410 -1.1092 -4.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
411 5.5895 1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
412 4.3805 1.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
413 -2.3611 0.4165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
414 -2.2366 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
415 -2.3999 -0.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
416 -2.4972 -2.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
417 5.9940 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
418 5.9978 0.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
419 -3.1503 0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
420 -1.8827 2.5975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
421 6.7987 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
422 7.1992 2.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
423 17 23 1 0 0 0 0 | |
424 17 24 1 6 0 0 0 | |
425 18 25 1 1 0 0 0 | |
426 19 26 1 6 0 0 0 | |
427 21 27 1 0 0 0 0 | |
428 21 28 2 0 0 0 0 | |
429 22 29 1 0 0 0 0 | |
430 22 30 1 1 0 0 0 | |
431 23 31 1 1 0 0 0 | |
432 25 32 1 0 0 0 0 | |
433 27 33 1 0 0 0 0 | |
434 27 34 1 0 0 0 0 | |
435 29 35 1 6 0 0 0 | |
436 30 36 1 0 0 0 0 | |
437 33 37 1 0 0 0 0 | |
438 37 38 1 0 0 0 0 | |
439 8 11 1 0 0 0 0 | |
440 18 19 1 0 0 0 0 | |
441 23 29 1 0 0 0 0 | |
442 1 2 1 0 0 0 0 | |
443 1 3 1 1 0 0 0 | |
444 1 4 1 0 0 0 0 | |
445 2 5 1 6 0 0 0 | |
446 2 6 1 0 0 0 0 | |
447 7 3 1 1 0 0 0 | |
448 4 8 1 0 0 0 0 | |
449 4 9 1 6 0 0 0 | |
450 10 5 1 6 0 0 0 | |
451 6 11 1 0 0 0 0 | |
452 6 12 1 1 0 0 0 | |
453 7 13 1 0 0 0 0 | |
454 7 14 1 0 0 0 0 | |
455 8 15 1 1 0 0 0 | |
456 10 16 1 0 0 0 0 | |
457 10 17 1 0 0 0 0 | |
458 13 18 1 0 0 0 0 | |
459 14 19 1 0 0 0 0 | |
460 14 20 1 6 0 0 0 | |
461 15 21 1 0 0 0 0 | |
462 16 22 1 0 0 0 0 | |
463 M END | |
464 > <Name> | |
465 Butirosin | |
466 | |
467 > <MolecularFormula> | |
468 C21H41N5O12 | |
469 | |
470 > <MolecularWeight> | |
471 555.58 | |
472 | |
473 > <ExactMass> | |
474 555.2752 | |
475 | |
476 > <HeavyAtoms> | |
477 38 | |
478 | |
479 > <Rings> | |
480 3 | |
481 | |
482 > <AromaticRings> | |
483 0 | |
484 | |
485 > <MolecularVolume> | |
486 492.62 | |
487 | |
488 > <RotatableBonds> | |
489 10 | |
490 | |
491 > <HydrogenBondDonors> | |
492 12 | |
493 | |
494 > <HydrogenBondAcceptors> | |
495 17 | |
496 | |
497 > <SLogP> | |
498 -2.63 | |
499 | |
500 > <SMR> | |
501 134.57 | |
502 | |
503 > <TPSA> | |
504 315.85 | |
505 | |
506 > <Fsp3Carbons> | |
507 0.95 | |
508 | |
509 > <Sp3Carbons> | |
510 20 | |
511 | |
512 > <MolecularComplexity> | |
513 58 | |
514 | |
515 $$$$ | |
516 Quinapril | |
517 NPC 12051113412D | |
518 | |
519 32 34 0 0 0 0 999 V2000 | |
520 -0.5049 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
521 0.2076 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
522 0.2041 -1.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
523 -0.5055 -1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
524 0.9213 -1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
525 0.9193 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
526 1.6245 -3.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
527 2.3362 -2.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
528 2.3372 -1.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
529 1.6284 -1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
530 3.0513 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
531 3.0481 -3.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
532 3.7694 -2.6371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
533 4.4844 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
534 3.7725 -1.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
535 4.4907 -1.3987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
536 5.2029 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
537 5.9176 -1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
538 6.6322 -1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
539 6.6284 -2.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
540 7.3422 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
541 8.0588 -2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
542 8.0571 -1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
543 7.3428 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
544 4.4921 -0.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
545 5.2094 -0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
546 3.7762 -0.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
547 5.9218 -0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
548 6.6364 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
549 2.6263 -1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
550 3.4384 -0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
551 2.0981 -0.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
552 3 4 2 0 0 0 0 | |
553 15 16 1 0 0 0 0 | |
554 4 1 1 0 0 0 0 | |
555 16 17 1 0 0 0 0 | |
556 5 10 1 0 0 0 0 | |
557 17 18 1 0 0 0 0 | |
558 6 7 1 0 0 0 0 | |
559 18 19 1 0 0 0 0 | |
560 7 8 1 0 0 0 0 | |
561 19 20 2 0 0 0 0 | |
562 8 9 1 0 0 0 0 | |
563 20 21 1 0 0 0 0 | |
564 9 10 1 0 0 0 0 | |
565 21 22 2 0 0 0 0 | |
566 5 6 2 0 0 0 0 | |
567 22 23 1 0 0 0 0 | |
568 8 11 1 0 0 0 0 | |
569 23 24 2 0 0 0 0 | |
570 24 19 1 0 0 0 0 | |
571 2 6 1 0 0 0 0 | |
572 16 25 1 6 0 0 0 | |
573 11 12 2 0 0 0 0 | |
574 25 26 1 0 0 0 0 | |
575 25 27 2 0 0 0 0 | |
576 11 13 1 0 0 0 0 | |
577 26 28 1 0 0 0 0 | |
578 5 3 1 0 0 0 0 | |
579 28 29 1 0 0 0 0 | |
580 13 14 1 0 0 0 0 | |
581 9 30 1 1 0 0 0 | |
582 1 2 2 0 0 0 0 | |
583 30 31 1 0 0 0 0 | |
584 13 15 1 1 0 0 0 | |
585 30 32 2 0 0 0 0 | |
586 M END | |
587 > <Name> | |
588 Quinapril | |
589 | |
590 > <MolecularFormula> | |
591 C25H30N2O5 | |
592 | |
593 > <MolecularWeight> | |
594 438.52 | |
595 | |
596 > <ExactMass> | |
597 438.2155 | |
598 | |
599 > <HeavyAtoms> | |
600 32 | |
601 | |
602 > <Rings> | |
603 3 | |
604 | |
605 > <AromaticRings> | |
606 2 | |
607 | |
608 > <MolecularVolume> | |
609 424.37 | |
610 | |
611 > <RotatableBonds> | |
612 10 | |
613 | |
614 > <HydrogenBondDonors> | |
615 2 | |
616 | |
617 > <HydrogenBondAcceptors> | |
618 7 | |
619 | |
620 > <SLogP> | |
621 3.71 | |
622 | |
623 > <SMR> | |
624 121.93 | |
625 | |
626 > <TPSA> | |
627 95.94 | |
628 | |
629 > <Fsp3Carbons> | |
630 0.40 | |
631 | |
632 > <Sp3Carbons> | |
633 10 | |
634 | |
635 > <MolecularComplexity> | |
636 60 | |
637 | |
638 $$$$ | |
639 Fludarabine | |
640 NPC 12051113412D | |
641 | |
642 24 26 0 0 1 0 999 V2000 | |
643 0.9794 -3.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
644 0.9794 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
645 1.6938 -2.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
646 1.6938 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
647 2.4083 -0.8509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
648 0.9794 -0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
649 0.2649 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
650 -0.5197 -1.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
651 -1.0046 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
652 -0.5197 -2.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
653 0.2649 -2.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
654 -0.7747 -0.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
655 -0.2897 0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
656 -0.7747 1.1110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
657 -0.5197 1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
658 0.2873 2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
659 0.5422 2.8518 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
660 -0.2424 3.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
661 1.3268 2.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
662 0.7971 3.6364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
663 -1.5593 0.8561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
664 -2.2267 1.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
665 -1.5593 0.0311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
666 -2.2267 -0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
667 1 2 1 0 0 0 0 | |
668 2 3 2 0 0 0 0 | |
669 3 4 1 0 0 0 0 | |
670 4 5 1 0 0 0 0 | |
671 4 6 2 0 0 0 0 | |
672 6 7 1 0 0 0 0 | |
673 7 8 1 0 0 0 0 | |
674 8 9 1 0 0 0 0 | |
675 9 10 2 0 0 0 0 | |
676 10 11 1 0 0 0 0 | |
677 2 11 1 0 0 0 0 | |
678 7 11 2 0 0 0 0 | |
679 8 12 1 0 0 0 0 | |
680 12 13 1 1 0 0 0 | |
681 13 14 1 0 0 0 0 | |
682 14 15 1 1 0 0 0 | |
683 15 16 1 0 0 0 0 | |
684 16 17 1 0 0 0 0 | |
685 17 18 1 0 0 0 0 | |
686 17 19 1 0 0 0 0 | |
687 17 20 2 0 0 0 0 | |
688 14 21 1 0 0 0 0 | |
689 21 22 1 6 0 0 0 | |
690 21 23 1 0 0 0 0 | |
691 12 23 1 0 0 0 0 | |
692 23 24 1 1 0 0 0 | |
693 M END | |
694 > <Name> | |
695 Fludarabine | |
696 | |
697 > <MolecularFormula> | |
698 C10H13FN5O7P | |
699 | |
700 > <MolecularWeight> | |
701 365.21 | |
702 | |
703 > <ExactMass> | |
704 365.0537 | |
705 | |
706 > <HeavyAtoms> | |
707 24 | |
708 | |
709 > <Rings> | |
710 3 | |
711 | |
712 > <AromaticRings> | |
713 2 | |
714 | |
715 > <MolecularVolume> | |
716 254.55 | |
717 | |
718 > <RotatableBonds> | |
719 4 | |
720 | |
721 > <HydrogenBondDonors> | |
722 5 | |
723 | |
724 > <HydrogenBondAcceptors> | |
725 12 | |
726 | |
727 > <SLogP> | |
728 -0.24 | |
729 | |
730 > <SMR> | |
731 75.36 | |
732 | |
733 > <TPSA> | |
734 188.14 | |
735 | |
736 > <Fsp3Carbons> | |
737 0.50 | |
738 | |
739 > <Sp3Carbons> | |
740 5 | |
741 | |
742 > <MolecularComplexity> | |
743 79 | |
744 | |
745 $$$$ | |
746 Euprocin | |
747 NPC 12051113412D | |
748 | |
749 29 32 0 0 0 0 999 V2000 | |
750 -0.7919 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
751 -1.1850 0.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
752 -2.0098 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
753 -2.4415 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
754 -1.2152 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
755 -2.0407 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
756 -2.4638 -1.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
757 -2.0662 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
758 -1.2407 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
759 -0.8130 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
760 -0.7792 0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
761 -0.0667 0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
762 0.6458 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
763 1.3583 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
764 1.3542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
765 2.0708 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
766 -0.1042 -2.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
767 0.6083 -1.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
768 1.3253 -2.3484 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
769 2.0357 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
770 2.0353 -1.1095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
771 1.3184 -0.6986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
772 0.6018 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
773 0.9083 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
774 -0.1083 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
775 -0.1083 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
776 2.7458 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
777 2.7417 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
778 1.7042 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
779 13 14 1 0 0 0 0 | |
780 14 15 1 0 0 0 0 | |
781 14 16 1 0 0 0 0 | |
782 6 4 2 0 0 0 0 | |
783 10 17 1 0 0 0 0 | |
784 5 1 2 0 0 0 0 | |
785 17 18 1 0 0 0 0 | |
786 18 19 1 0 0 0 0 | |
787 1 2 1 0 0 0 0 | |
788 5 10 1 0 0 0 0 | |
789 6 7 1 0 0 0 0 | |
790 7 8 2 0 0 0 0 | |
791 8 9 1 0 0 0 0 | |
792 18 23 1 0 0 0 0 | |
793 19 20 1 0 0 0 0 | |
794 20 21 1 0 0 0 0 | |
795 21 22 1 0 0 0 0 | |
796 22 23 1 0 0 0 0 | |
797 9 10 2 0 0 0 0 | |
798 19 24 1 6 0 0 0 | |
799 22 29 1 6 0 0 0 | |
800 2 3 2 0 0 0 0 | |
801 17 25 1 6 0 0 0 | |
802 2 11 1 0 0 0 0 | |
803 18 26 1 1 0 0 0 | |
804 3 4 1 0 0 0 0 | |
805 21 27 1 1 0 0 0 | |
806 11 12 1 0 0 0 0 | |
807 27 28 1 0 0 0 0 | |
808 5 6 1 0 0 0 0 | |
809 24 29 1 0 0 0 0 | |
810 12 13 1 0 0 0 0 | |
811 M END | |
812 > <Name> | |
813 Euprocin | |
814 | |
815 > <MolecularFormula> | |
816 C24H34N2O2 | |
817 | |
818 > <MolecularWeight> | |
819 382.54 | |
820 | |
821 > <ExactMass> | |
822 382.2620 | |
823 | |
824 > <HeavyAtoms> | |
825 28 | |
826 | |
827 > <Rings> | |
828 5 | |
829 | |
830 > <AromaticRings> | |
831 2 | |
832 | |
833 > <MolecularVolume> | |
834 375.10 | |
835 | |
836 > <RotatableBonds> | |
837 7 | |
838 | |
839 > <HydrogenBondDonors> | |
840 1 | |
841 | |
842 > <HydrogenBondAcceptors> | |
843 4 | |
844 | |
845 > <SLogP> | |
846 5.95 | |
847 | |
848 > <SMR> | |
849 115.50 | |
850 | |
851 > <TPSA> | |
852 45.59 | |
853 | |
854 > <Fsp3Carbons> | |
855 0.62 | |
856 | |
857 > <Sp3Carbons> | |
858 15 | |
859 | |
860 > <MolecularComplexity> | |
861 62 | |
862 | |
863 $$$$ | |
864 Tubocurarine | |
865 NPC 12051113412D | |
866 | |
867 47 53 0 0 0 0 999 V2000 | |
868 3.7565 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
869 4.4748 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
870 3.7599 -3.4919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
871 3.0312 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
872 4.4748 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
873 5.1861 -4.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
874 4.2727 -2.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
875 3.0277 -3.1033 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
876 3.0451 -5.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
877 2.3267 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
878 3.7599 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
879 5.1895 -5.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
880 5.8905 -4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
881 5.0090 -2.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
882 2.3232 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
883 2.5628 -2.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
884 3.4094 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
885 3.7565 -6.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
886 5.8905 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
887 6.6019 -4.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
888 5.7239 -2.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
889 5.0090 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
890 3.0675 -7.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
891 6.6157 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
892 7.3236 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
893 6.4214 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
894 5.7621 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
895 7.3236 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
896 7.2409 -2.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
897 6.4076 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
898 8.0349 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
899 8.0523 -3.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
900 7.1918 -1.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
901 8.7705 -5.5114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
902 8.0523 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
903 8.7567 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
904 8.7705 -4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
905 9.4854 -5.9106 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
906 9.4819 -3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
907 8.7567 -2.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
908 9.4819 -4.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
909 10.1863 -5.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
910 9.4854 -6.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
911 9.3971 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
912 10.2037 -4.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
913 4.5684 -3.8529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
914 8.1113 -5.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
915 1 2 1 0 0 0 0 | |
916 1 3 1 0 0 0 0 | |
917 1 4 2 0 0 0 0 | |
918 2 5 2 0 0 0 0 | |
919 2 6 1 0 0 0 0 | |
920 3 7 1 0 0 0 0 | |
921 3 8 1 0 0 0 0 | |
922 4 9 1 0 0 0 0 | |
923 4 10 1 0 0 0 0 | |
924 5 11 1 0 0 0 0 | |
925 5 12 1 0 0 0 0 | |
926 6 13 1 0 0 0 0 | |
927 7 14 1 0 0 0 0 | |
928 8 15 1 0 0 0 0 | |
929 8 16 1 0 0 0 0 | |
930 8 17 1 0 0 0 0 | |
931 11 18 1 0 0 0 0 | |
932 13 19 1 0 0 0 0 | |
933 13 20 2 0 0 0 0 | |
934 14 21 1 0 0 0 0 | |
935 14 22 2 0 0 0 0 | |
936 18 23 1 0 0 0 0 | |
937 19 24 2 0 0 0 0 | |
938 20 25 1 0 0 0 0 | |
939 21 26 2 0 0 0 0 | |
940 22 27 1 0 0 0 0 | |
941 24 28 1 0 0 0 0 | |
942 26 29 1 0 0 0 0 | |
943 26 30 1 0 0 0 0 | |
944 28 31 1 0 0 0 0 | |
945 30 33 1 0 0 0 0 | |
946 31 34 1 0 0 0 0 | |
947 32 35 2 0 0 0 0 | |
948 32 36 1 0 0 0 0 | |
949 34 37 1 0 0 0 0 | |
950 34 38 1 0 0 0 0 | |
951 36 39 2 0 0 0 0 | |
952 36 40 1 0 0 0 0 | |
953 37 41 2 0 0 0 0 | |
954 38 42 1 0 0 0 0 | |
955 38 43 1 0 0 0 0 | |
956 40 44 1 0 0 0 0 | |
957 41 45 1 0 0 0 0 | |
958 9 11 2 0 0 0 0 | |
959 10 15 1 0 0 0 0 | |
960 25 28 2 0 0 0 0 | |
961 27 30 2 0 0 0 0 | |
962 35 37 1 0 0 0 0 | |
963 39 41 1 0 0 0 0 | |
964 42 45 1 0 0 0 0 | |
965 3 46 1 1 0 0 0 | |
966 34 47 1 6 0 0 0 | |
967 29 32 1 0 0 0 0 | |
968 M CHG 2 8 1 38 1 | |
969 M END | |
970 > <Name> | |
971 Tubocurarine | |
972 | |
973 > <MolecularFormula> | |
974 C37H42N2O6+2 | |
975 | |
976 > <MolecularWeight> | |
977 610.74 | |
978 | |
979 > <ExactMass> | |
980 610.3043 | |
981 | |
982 > <HeavyAtoms> | |
983 45 | |
984 | |
985 > <Rings> | |
986 8 | |
987 | |
988 > <AromaticRings> | |
989 4 | |
990 | |
991 > <MolecularVolume> | |
992 560.44 | |
993 | |
994 > <RotatableBonds> | |
995 2 | |
996 | |
997 > <HydrogenBondDonors> | |
998 3 | |
999 | |
1000 > <HydrogenBondAcceptors> | |
1001 8 | |
1002 | |
1003 > <SLogP> | |
1004 5.85 | |
1005 | |
1006 > <SMR> | |
1007 174.49 | |
1008 | |
1009 > <TPSA> | |
1010 85.96 | |
1011 | |
1012 > <Fsp3Carbons> | |
1013 0.35 | |
1014 | |
1015 > <Sp3Carbons> | |
1016 13 | |
1017 | |
1018 > <MolecularComplexity> | |
1019 63 | |
1020 | |
1021 $$$$ | |
1022 Fradafiban | |
1023 NPC 12051113412D | |
1024 | |
1025 27 29 0 0 0 0 999 V2000 | |
1026 -1.0752 -2.8215 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1027 -0.2500 -2.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1028 0.0068 -2.0371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1029 -0.6626 -1.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1030 -1.3279 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1031 -2.0462 -1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1032 -1.7962 -3.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1033 -2.5130 -2.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1034 -3.2298 -3.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1035 -2.5172 -1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1036 0.7168 -1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1037 1.4295 -2.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1038 2.1421 -1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1039 2.8589 -2.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1040 3.5710 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1041 3.5669 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1042 2.8447 -0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1043 2.1354 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1044 4.2758 -0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1045 4.9932 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1046 5.7017 -0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1047 5.6933 0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1048 4.9705 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1049 4.2649 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1050 6.4055 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1051 7.1181 0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1052 6.4013 1.7170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1053 13 14 2 0 0 0 0 | |
1054 1 7 1 6 0 0 0 | |
1055 14 15 1 0 0 0 0 | |
1056 2 3 1 0 0 0 0 | |
1057 15 16 2 0 0 0 0 | |
1058 7 8 1 0 0 0 0 | |
1059 16 17 1 0 0 0 0 | |
1060 3 4 1 0 0 0 0 | |
1061 17 18 2 0 0 0 0 | |
1062 18 13 1 0 0 0 0 | |
1063 8 9 1 0 0 0 0 | |
1064 16 19 1 0 0 0 0 | |
1065 4 5 1 0 0 0 0 | |
1066 19 20 2 0 0 0 0 | |
1067 8 10 2 0 0 0 0 | |
1068 20 21 1 0 0 0 0 | |
1069 5 1 1 0 0 0 0 | |
1070 21 22 2 0 0 0 0 | |
1071 3 11 1 1 0 0 0 | |
1072 22 23 1 0 0 0 0 | |
1073 1 2 1 0 0 0 0 | |
1074 23 24 2 0 0 0 0 | |
1075 24 19 1 0 0 0 0 | |
1076 11 12 1 0 0 0 0 | |
1077 22 25 1 0 0 0 0 | |
1078 5 6 2 0 0 0 0 | |
1079 25 26 1 0 0 0 0 | |
1080 12 13 1 0 0 0 0 | |
1081 25 27 2 0 0 0 0 | |
1082 M END | |
1083 > <Name> | |
1084 Fradafiban | |
1085 | |
1086 > <MolecularFormula> | |
1087 C20H21N3O4 | |
1088 | |
1089 > <MolecularWeight> | |
1090 367.40 | |
1091 | |
1092 > <ExactMass> | |
1093 367.1532 | |
1094 | |
1095 > <HeavyAtoms> | |
1096 27 | |
1097 | |
1098 > <Rings> | |
1099 3 | |
1100 | |
1101 > <AromaticRings> | |
1102 2 | |
1103 | |
1104 > <MolecularVolume> | |
1105 340.08 | |
1106 | |
1107 > <RotatableBonds> | |
1108 7 | |
1109 | |
1110 > <HydrogenBondDonors> | |
1111 4 | |
1112 | |
1113 > <HydrogenBondAcceptors> | |
1114 7 | |
1115 | |
1116 > <SLogP> | |
1117 2.57 | |
1118 | |
1119 > <SMR> | |
1120 101.68 | |
1121 | |
1122 > <TPSA> | |
1123 125.50 | |
1124 | |
1125 > <Fsp3Carbons> | |
1126 0.25 | |
1127 | |
1128 > <Sp3Carbons> | |
1129 5 | |
1130 | |
1131 > <MolecularComplexity> | |
1132 61 | |
1133 | |
1134 $$$$ | |
1135 Sorbitan monolaurate | |
1136 NPC 12051113412D | |
1137 | |
1138 24 24 0 0 1 0 999 V2000 | |
1139 -7.2549 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1140 -6.5294 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1141 -5.8265 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1142 -5.1010 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1143 -4.3981 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1144 -3.6726 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1145 -2.9696 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1146 -2.2442 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1147 -1.5412 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1148 -0.8158 -0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1149 -0.1128 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1150 0.6126 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1151 0.6352 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1152 1.3156 0.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1153 2.0411 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1154 2.7440 0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1155 2.7215 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1156 3.4695 -0.0265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1157 3.5781 -0.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1158 4.3894 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1159 4.7823 -0.2682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1160 5.6001 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1161 4.2137 0.3295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1162 4.3631 1.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1163 1 2 1 0 0 0 0 | |
1164 2 3 1 0 0 0 0 | |
1165 3 4 1 0 0 0 0 | |
1166 4 5 1 0 0 0 0 | |
1167 5 6 1 0 0 0 0 | |
1168 6 7 1 0 0 0 0 | |
1169 7 8 1 0 0 0 0 | |
1170 8 9 1 0 0 0 0 | |
1171 9 10 1 0 0 0 0 | |
1172 10 11 1 0 0 0 0 | |
1173 11 12 1 0 0 0 0 | |
1174 12 13 2 0 0 0 0 | |
1175 12 14 1 0 0 0 0 | |
1176 14 15 1 0 0 0 0 | |
1177 15 16 1 0 0 0 0 | |
1178 16 17 1 6 0 0 0 | |
1179 16 18 1 0 0 0 0 | |
1180 18 19 1 6 0 0 0 | |
1181 19 20 1 0 0 0 0 | |
1182 20 21 1 0 0 0 0 | |
1183 21 22 1 6 0 0 0 | |
1184 21 23 1 0 0 0 0 | |
1185 18 23 1 0 0 0 0 | |
1186 23 24 1 1 0 0 0 | |
1187 M END | |
1188 > <Name> | |
1189 Sorbitan monolaurate | |
1190 | |
1191 > <MolecularFormula> | |
1192 C18H34O6 | |
1193 | |
1194 > <MolecularWeight> | |
1195 346.46 | |
1196 | |
1197 > <ExactMass> | |
1198 346.2355 | |
1199 | |
1200 > <HeavyAtoms> | |
1201 24 | |
1202 | |
1203 > <Rings> | |
1204 1 | |
1205 | |
1206 > <AromaticRings> | |
1207 0 | |
1208 | |
1209 > <MolecularVolume> | |
1210 357.70 | |
1211 | |
1212 > <RotatableBonds> | |
1213 14 | |
1214 | |
1215 > <HydrogenBondDonors> | |
1216 3 | |
1217 | |
1218 > <HydrogenBondAcceptors> | |
1219 6 | |
1220 | |
1221 > <SLogP> | |
1222 3.65 | |
1223 | |
1224 > <SMR> | |
1225 93.59 | |
1226 | |
1227 > <TPSA> | |
1228 98.29 | |
1229 | |
1230 > <Fsp3Carbons> | |
1231 0.94 | |
1232 | |
1233 > <Sp3Carbons> | |
1234 17 | |
1235 | |
1236 > <MolecularComplexity> | |
1237 45 | |
1238 | |
1239 $$$$ | |
1240 Rescinnamine | |
1241 NPC 12051113412D | |
1242 | |
1243 49 54 0 0 0 0 999 V2000 | |
1244 -3.0980 1.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1245 -2.2496 0.9944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1246 -3.3412 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1247 -3.7522 0.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1248 -1.7015 1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1249 -1.9579 0.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1250 -4.1986 1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1251 -2.7888 2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1252 -4.4416 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1253 -0.9060 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1254 -1.9932 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1255 -1.1623 0.0839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1256 -4.7378 2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1257 -5.2371 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1258 -0.6762 0.6850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1259 -0.9325 -0.6452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1260 -5.5951 2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1261 -5.8160 1.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1262 0.1193 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1263 -0.1105 -0.8132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1264 0.4154 -0.1989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1265 1.3744 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1266 1.7457 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1267 2.6075 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1268 1.5026 0.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1269 3.0186 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1270 3.8892 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1271 4.1455 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1272 4.4151 -0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1273 4.9631 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1274 5.2460 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1275 5.5155 -1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1276 -2.9435 0.0973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1277 -2.1611 -0.4419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1278 0.0928 1.6485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1279 0.2210 -1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1280 6.3375 -1.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1281 5.7718 0.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1282 5.2328 -2.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1283 -1.5203 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1284 -6.6469 1.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1285 6.2710 0.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1286 0.4292 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1287 -1.2699 -2.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1288 -2.2950 -1.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1289 -2.0233 -2.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1290 7.0763 -1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1291 5.5044 -3.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1292 -7.4888 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1293 23 25 2 0 0 0 0 | |
1294 24 26 2 0 0 0 0 | |
1295 26 27 1 0 0 0 0 | |
1296 27 28 1 0 0 0 0 | |
1297 27 29 2 0 0 0 0 | |
1298 28 30 2 0 0 0 0 | |
1299 29 31 1 0 0 0 0 | |
1300 30 32 1 0 0 0 0 | |
1301 7 9 1 0 0 0 0 | |
1302 8 11 1 0 0 0 0 | |
1303 12 15 1 0 0 0 0 | |
1304 17 18 2 0 0 0 0 | |
1305 20 21 1 0 0 0 0 | |
1306 31 32 2 0 0 0 0 | |
1307 2 33 1 1 0 0 0 | |
1308 12 34 1 6 0 0 0 | |
1309 15 35 1 6 0 0 0 | |
1310 1 2 1 0 0 0 0 | |
1311 1 3 2 0 0 0 0 | |
1312 1 4 1 0 0 0 0 | |
1313 2 5 1 0 0 0 0 | |
1314 2 6 1 0 0 0 0 | |
1315 3 7 1 0 0 0 0 | |
1316 3 8 1 0 0 0 0 | |
1317 4 9 1 0 0 0 0 | |
1318 5 10 1 0 0 0 0 | |
1319 5 11 1 0 0 0 0 | |
1320 6 12 1 0 0 0 0 | |
1321 7 13 2 0 0 0 0 | |
1322 9 14 2 0 0 0 0 | |
1323 10 15 1 0 0 0 0 | |
1324 12 16 1 0 0 0 0 | |
1325 13 17 1 0 0 0 0 | |
1326 14 18 1 0 0 0 0 | |
1327 15 19 1 0 0 0 0 | |
1328 16 20 1 0 0 0 0 | |
1329 19 21 1 0 0 0 0 | |
1330 21 22 1 1 0 0 0 | |
1331 22 23 1 0 0 0 0 | |
1332 23 24 1 0 0 0 0 | |
1333 18 41 1 0 0 0 0 | |
1334 30 39 1 0 0 0 0 | |
1335 32 37 1 0 0 0 0 | |
1336 16 40 1 1 0 0 0 | |
1337 20 36 1 6 0 0 0 | |
1338 31 38 1 0 0 0 0 | |
1339 38 42 1 0 0 0 0 | |
1340 36 43 1 0 0 0 0 | |
1341 40 44 1 0 0 0 0 | |
1342 40 45 2 0 0 0 0 | |
1343 44 46 1 0 0 0 0 | |
1344 37 47 1 0 0 0 0 | |
1345 39 48 1 0 0 0 0 | |
1346 41 49 1 0 0 0 0 | |
1347 M STY 6 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP 6 SUP | |
1348 M SAL 1 2 38 42 | |
1349 M SBL 1 1 46 | |
1350 M SMT 1 OMe | |
1351 M SAL 2 2 36 43 | |
1352 M SBL 2 1 45 | |
1353 M SMT 2 OMe | |
1354 M SAL 3 4 40 44 45 46 | |
1355 M SBL 3 1 44 | |
1356 M SMT 3 MeOO^C | |
1357 M SAL 4 2 37 47 | |
1358 M SBL 4 1 43 | |
1359 M SMT 4 OMe | |
1360 M SAL 5 2 39 48 | |
1361 M SBL 5 1 42 | |
1362 M SMT 5 OMe | |
1363 M SAL 6 2 41 49 | |
1364 M SBL 6 1 41 | |
1365 M SMT 6 ^OMe | |
1366 M END | |
1367 > <Name> | |
1368 Rescinnamine | |
1369 | |
1370 > <MolecularFormula> | |
1371 C35H42N2O9 | |
1372 | |
1373 > <MolecularWeight> | |
1374 634.72 | |
1375 | |
1376 > <ExactMass> | |
1377 634.2890 | |
1378 | |
1379 > <HeavyAtoms> | |
1380 46 | |
1381 | |
1382 > <Rings> | |
1383 6 | |
1384 | |
1385 > <AromaticRings> | |
1386 2 | |
1387 | |
1388 > <MolecularVolume> | |
1389 592.81 | |
1390 | |
1391 > <RotatableBonds> | |
1392 11 | |
1393 | |
1394 > <HydrogenBondDonors> | |
1395 1 | |
1396 | |
1397 > <HydrogenBondAcceptors> | |
1398 11 | |
1399 | |
1400 > <SLogP> | |
1401 5.83 | |
1402 | |
1403 > <SMR> | |
1404 173.56 | |
1405 | |
1406 > <TPSA> | |
1407 114.02 | |
1408 | |
1409 > <Fsp3Carbons> | |
1410 0.49 | |
1411 | |
1412 > <Sp3Carbons> | |
1413 17 | |
1414 | |
1415 > <MolecularComplexity> | |
1416 66 | |
1417 | |
1418 $$$$ | |
1419 Syrosingopine | |
1420 NPC 12051113412D | |
1421 | |
1422 48 53 0 0 1 0 999 V2000 | |
1423 6.0037 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1424 5.2892 -4.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1425 5.2892 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1426 4.5747 -2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1427 3.8603 -3.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1428 4.5747 -2.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1429 3.8603 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1430 3.8603 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1431 4.5747 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1432 4.5747 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1433 3.1458 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1434 2.4313 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1435 2.4313 -1.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1436 3.1458 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1437 3.1458 -2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1438 2.4313 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1439 1.7169 -0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1440 1.7169 0.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1441 1.0024 -0.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1442 0.2879 -0.4659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1443 0.2879 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1444 -0.4266 0.7716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1445 -0.4266 1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1446 -1.1410 2.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1447 -1.1410 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1448 -1.8555 3.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1449 -2.5700 2.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1450 -2.5700 2.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1451 -3.3546 1.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1452 -3.8395 2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1453 -4.6600 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1454 -4.9956 3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1455 -5.8160 3.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1456 -6.3010 2.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1457 -4.5106 3.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1458 -3.6901 3.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1459 -3.3546 3.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1460 -1.8555 1.5966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1461 -1.8555 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1462 -1.1410 0.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1463 -1.1410 -0.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1464 -0.4266 -0.8784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1465 -0.4266 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1466 -1.1410 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1467 -1.8555 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1468 -1.8555 -1.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1469 -2.5700 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1470 -3.2844 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1471 1 2 1 0 0 0 0 | |
1472 2 3 1 0 0 0 0 | |
1473 3 4 1 0 0 0 0 | |
1474 4 5 2 0 0 0 0 | |
1475 4 6 1 0 0 0 0 | |
1476 6 7 1 0 0 0 0 | |
1477 7 8 1 0 0 0 0 | |
1478 8 9 1 0 0 0 0 | |
1479 9 10 1 0 0 0 0 | |
1480 8 11 2 0 0 0 0 | |
1481 11 12 1 0 0 0 0 | |
1482 12 13 2 0 0 0 0 | |
1483 13 14 1 0 0 0 0 | |
1484 7 14 2 0 0 0 0 | |
1485 14 15 1 0 0 0 0 | |
1486 15 16 1 0 0 0 0 | |
1487 12 17 1 0 0 0 0 | |
1488 17 18 2 0 0 0 0 | |
1489 17 19 1 0 0 0 0 | |
1490 20 19 1 1 0 0 0 | |
1491 20 21 1 0 0 0 0 | |
1492 22 21 1 1 0 0 0 | |
1493 22 23 1 0 0 0 0 | |
1494 23 24 1 0 0 0 0 | |
1495 24 25 1 0 0 0 0 | |
1496 25 26 1 0 0 0 0 | |
1497 26 27 1 0 0 0 0 | |
1498 27 28 2 0 0 0 0 | |
1499 28 29 1 0 0 0 0 | |
1500 29 30 1 0 0 0 0 | |
1501 30 31 1 0 0 0 0 | |
1502 31 32 2 0 0 0 0 | |
1503 32 33 1 0 0 0 0 | |
1504 33 34 1 0 0 0 0 | |
1505 32 35 1 0 0 0 0 | |
1506 35 36 2 0 0 0 0 | |
1507 36 37 1 0 0 0 0 | |
1508 27 37 1 0 0 0 0 | |
1509 30 37 2 0 0 0 0 | |
1510 28 38 1 0 0 0 0 | |
1511 24 38 1 0 0 0 0 | |
1512 38 39 1 6 0 0 0 | |
1513 40 39 1 1 0 0 0 | |
1514 22 40 1 0 0 0 0 | |
1515 40 41 1 0 0 0 0 | |
1516 41 42 1 0 0 0 0 | |
1517 20 42 1 0 0 0 0 | |
1518 42 43 1 6 0 0 0 | |
1519 43 44 1 0 0 0 0 | |
1520 41 45 1 1 0 0 0 | |
1521 45 46 2 0 0 0 0 | |
1522 45 47 1 0 0 0 0 | |
1523 47 48 1 0 0 0 0 | |
1524 M END | |
1525 > <Name> | |
1526 Syrosingopine | |
1527 | |
1528 > <MolecularFormula> | |
1529 C35H42N2O11 | |
1530 | |
1531 > <MolecularWeight> | |
1532 666.71 | |
1533 | |
1534 > <ExactMass> | |
1535 666.2789 | |
1536 | |
1537 > <HeavyAtoms> | |
1538 48 | |
1539 | |
1540 > <Rings> | |
1541 6 | |
1542 | |
1543 > <AromaticRings> | |
1544 3 | |
1545 | |
1546 > <MolecularVolume> | |
1547 599.49 | |
1548 | |
1549 > <RotatableBonds> | |
1550 13 | |
1551 | |
1552 > <HydrogenBondDonors> | |
1553 1 | |
1554 | |
1555 > <HydrogenBondAcceptors> | |
1556 13 | |
1557 | |
1558 > <SLogP> | |
1559 5.97 | |
1560 | |
1561 > <SMR> | |
1562 174.21 | |
1563 | |
1564 > <TPSA> | |
1565 144.08 | |
1566 | |
1567 > <Fsp3Carbons> | |
1568 0.51 | |
1569 | |
1570 > <Sp3Carbons> | |
1571 18 | |
1572 | |
1573 > <MolecularComplexity> | |
1574 71 | |
1575 | |
1576 $$$$ | |
1577 Cortodoxone | |
1578 NPC 12051113412D | |
1579 | |
1580 28 31 0 0 0 0 999 V2000 | |
1581 3.0942 2.2831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1582 2.3801 1.8700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1583 3.0934 3.1081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1584 3.8790 2.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1585 1.6652 2.2818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1586 2.3808 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1587 3.8778 3.3637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1588 2.3786 3.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1589 3.0208 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1590 4.3634 2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1591 0.9511 1.8687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1592 1.6645 3.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1593 1.6667 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1594 3.5416 4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1595 4.5920 3.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1596 0.9518 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1597 0.2363 2.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1598 0.9504 2.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1599 2.7211 4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1600 4.0260 4.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1601 0.2377 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1602 -0.4778 1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1603 2.3849 4.9560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1604 -0.4771 1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1605 -1.1912 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1606 2.3801 2.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1607 1.6652 1.4568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1608 3.0942 1.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1609 1 2 1 0 0 0 0 | |
1610 1 3 1 0 0 0 0 | |
1611 1 4 1 0 0 0 0 | |
1612 2 5 1 0 0 0 0 | |
1613 2 6 1 0 0 0 0 | |
1614 3 7 1 0 0 0 0 | |
1615 3 8 1 0 0 0 0 | |
1616 3 9 1 1 0 0 0 | |
1617 4 10 1 0 0 0 0 | |
1618 5 11 1 0 0 0 0 | |
1619 5 12 1 0 0 0 0 | |
1620 6 13 1 0 0 0 0 | |
1621 7 14 1 1 0 0 0 | |
1622 7 15 1 6 0 0 0 | |
1623 11 16 1 0 0 0 0 | |
1624 11 17 1 0 0 0 0 | |
1625 11 18 1 1 0 0 0 | |
1626 14 19 1 0 0 0 0 | |
1627 14 20 2 0 0 0 0 | |
1628 16 21 2 0 0 0 0 | |
1629 17 22 1 0 0 0 0 | |
1630 19 23 1 0 0 0 0 | |
1631 21 24 1 0 0 0 0 | |
1632 24 25 2 0 0 0 0 | |
1633 7 10 1 0 0 0 0 | |
1634 8 12 1 0 0 0 0 | |
1635 13 16 1 0 0 0 0 | |
1636 22 24 1 0 0 0 0 | |
1637 2 26 1 1 0 0 0 | |
1638 5 27 1 6 0 0 0 | |
1639 1 28 1 6 0 0 0 | |
1640 M END | |
1641 > <Name> | |
1642 Cortodoxone | |
1643 | |
1644 > <MolecularFormula> | |
1645 C21H30O4 | |
1646 | |
1647 > <MolecularWeight> | |
1648 346.46 | |
1649 | |
1650 > <ExactMass> | |
1651 346.2144 | |
1652 | |
1653 > <HeavyAtoms> | |
1654 25 | |
1655 | |
1656 > <Rings> | |
1657 4 | |
1658 | |
1659 > <AromaticRings> | |
1660 0 | |
1661 | |
1662 > <MolecularVolume> | |
1663 349.66 | |
1664 | |
1665 > <RotatableBonds> | |
1666 2 | |
1667 | |
1668 > <HydrogenBondDonors> | |
1669 2 | |
1670 | |
1671 > <HydrogenBondAcceptors> | |
1672 4 | |
1673 | |
1674 > <SLogP> | |
1675 3.38 | |
1676 | |
1677 > <SMR> | |
1678 94.75 | |
1679 | |
1680 > <TPSA> | |
1681 74.60 | |
1682 | |
1683 > <Fsp3Carbons> | |
1684 0.81 | |
1685 | |
1686 > <Sp3Carbons> | |
1687 17 | |
1688 | |
1689 > <MolecularComplexity> | |
1690 48 | |
1691 | |
1692 $$$$ | |
1693 Tocopheryl succinate | |
1694 NPC 12051113412D | |
1695 | |
1696 38 39 0 0 1 0 999 V2000 | |
1697 7.3487 1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1698 7.5925 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1699 8.3969 1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1700 7.0318 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1701 6.2273 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1702 5.6667 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1703 4.8622 0.3491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1704 4.6184 1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1705 4.3016 -0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1706 3.4971 -0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1707 2.9364 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1708 2.1320 -0.4954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1709 1.8882 0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1710 1.5713 -1.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1711 0.7669 -0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1712 0.2062 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1713 -0.5983 -1.3400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1714 -0.0376 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1715 -0.5983 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1716 -1.3127 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1717 -2.0272 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1718 -2.7417 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1719 -2.7417 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1720 -3.4561 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1721 -4.1706 -0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1722 -4.1706 0.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1723 -3.4561 1.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1724 -4.8851 1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1725 -4.8851 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1726 -5.5996 2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1727 -6.3140 1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1728 -5.5996 3.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1729 -3.4561 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1730 -4.1706 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1731 -2.7417 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1732 -2.7417 -2.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1733 -2.0272 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1734 -1.3127 -1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1735 1 2 1 0 0 0 0 | |
1736 2 3 1 0 0 0 0 | |
1737 2 4 1 0 0 0 0 | |
1738 4 5 1 0 0 0 0 | |
1739 5 6 1 0 0 0 0 | |
1740 6 7 1 0 0 0 0 | |
1741 7 8 1 6 0 0 0 | |
1742 7 9 1 0 0 0 0 | |
1743 9 10 1 0 0 0 0 | |
1744 10 11 1 0 0 0 0 | |
1745 11 12 1 0 0 0 0 | |
1746 12 13 1 6 0 0 0 | |
1747 12 14 1 0 0 0 0 | |
1748 14 15 1 0 0 0 0 | |
1749 15 16 1 0 0 0 0 | |
1750 16 17 1 0 0 0 0 | |
1751 17 18 1 6 0 0 0 | |
1752 17 19 1 0 0 0 0 | |
1753 19 20 1 0 0 0 0 | |
1754 20 21 1 0 0 0 0 | |
1755 21 22 1 0 0 0 0 | |
1756 22 23 1 0 0 0 0 | |
1757 22 24 2 0 0 0 0 | |
1758 24 25 1 0 0 0 0 | |
1759 25 26 1 0 0 0 0 | |
1760 26 27 2 0 0 0 0 | |
1761 26 28 1 0 0 0 0 | |
1762 28 29 1 0 0 0 0 | |
1763 29 30 1 0 0 0 0 | |
1764 30 31 1 0 0 0 0 | |
1765 30 32 2 0 0 0 0 | |
1766 24 33 1 0 0 0 0 | |
1767 33 34 1 0 0 0 0 | |
1768 33 35 2 0 0 0 0 | |
1769 35 36 1 0 0 0 0 | |
1770 35 37 1 0 0 0 0 | |
1771 21 37 2 0 0 0 0 | |
1772 37 38 1 0 0 0 0 | |
1773 17 38 1 0 0 0 0 | |
1774 M END | |
1775 > <Name> | |
1776 Tocopheryl succinate | |
1777 | |
1778 > <MolecularFormula> | |
1779 C33H54O5 | |
1780 | |
1781 > <MolecularWeight> | |
1782 530.78 | |
1783 | |
1784 > <ExactMass> | |
1785 530.3971 | |
1786 | |
1787 > <HeavyAtoms> | |
1788 38 | |
1789 | |
1790 > <Rings> | |
1791 2 | |
1792 | |
1793 > <AromaticRings> | |
1794 1 | |
1795 | |
1796 > <MolecularVolume> | |
1797 574.59 | |
1798 | |
1799 > <RotatableBonds> | |
1800 17 | |
1801 | |
1802 > <HydrogenBondDonors> | |
1803 1 | |
1804 | |
1805 > <HydrogenBondAcceptors> | |
1806 5 | |
1807 | |
1808 > <SLogP> | |
1809 9.19 | |
1810 | |
1811 > <SMR> | |
1812 155.74 | |
1813 | |
1814 > <TPSA> | |
1815 74.90 | |
1816 | |
1817 > <Fsp3Carbons> | |
1818 0.76 | |
1819 | |
1820 > <Sp3Carbons> | |
1821 25 | |
1822 | |
1823 > <MolecularComplexity> | |
1824 47 | |
1825 | |
1826 $$$$ | |
1827 Pentigetide | |
1828 NPC 12051113412D | |
1829 | |
1830 41 41 0 0 1 0 999 V2000 | |
1831 -5.5203 -0.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1832 -5.7185 -1.0900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1833 -6.5111 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1834 -7.1056 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1835 -6.9074 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1836 -7.8982 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1837 -5.1240 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1838 -5.3221 -2.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1839 -4.3313 -1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1840 -3.7369 -2.0053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1841 -3.9350 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1842 -3.3406 -3.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1843 -2.9442 -1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1844 -2.7461 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1845 -2.3498 -2.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1846 -1.5571 -2.1197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1847 -1.3590 -1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1848 -1.9534 -0.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1849 -1.7553 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1850 -2.7292 -0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1851 -0.9627 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1852 -1.1608 -3.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1853 -0.1700 -2.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1854 0.1108 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1855 0.9353 -1.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1856 1.1641 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1857 0.4810 -2.9697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1858 0.4537 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1859 1.1541 -4.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1860 -0.2741 -4.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1861 -0.3014 -5.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1862 -1.0291 -5.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1863 -1.0565 -6.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1864 -1.7842 -6.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1865 -1.8115 -7.4337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1866 -2.5393 -7.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1867 -2.5666 -8.6469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1868 -3.2397 -7.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1869 0.3990 -5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1870 1.1268 -5.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1871 0.3717 -6.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1872 2 1 1 6 0 0 0 | |
1873 2 3 1 0 0 0 0 | |
1874 3 4 1 0 0 0 0 | |
1875 4 5 1 0 0 0 0 | |
1876 4 6 2 0 0 0 0 | |
1877 2 7 1 0 0 0 0 | |
1878 7 8 2 0 0 0 0 | |
1879 7 9 1 0 0 0 0 | |
1880 10 9 1 6 0 0 0 | |
1881 10 11 1 0 0 0 0 | |
1882 11 12 1 0 0 0 0 | |
1883 10 13 1 0 0 0 0 | |
1884 13 14 2 0 0 0 0 | |
1885 13 15 1 0 0 0 0 | |
1886 16 15 1 1 0 0 0 | |
1887 16 17 1 0 0 0 0 | |
1888 17 18 1 0 0 0 0 | |
1889 18 19 1 0 0 0 0 | |
1890 18 20 2 0 0 0 0 | |
1891 16 21 1 0 0 0 0 | |
1892 21 22 2 0 0 0 0 | |
1893 21 23 1 0 0 0 0 | |
1894 23 24 1 0 0 0 0 | |
1895 24 25 1 0 0 0 0 | |
1896 25 26 1 0 0 0 0 | |
1897 26 27 1 0 0 0 0 | |
1898 23 27 1 0 0 0 0 | |
1899 27 28 1 6 0 0 0 | |
1900 28 29 2 0 0 0 0 | |
1901 28 30 1 0 0 0 0 | |
1902 31 30 1 6 0 0 0 | |
1903 31 32 1 0 0 0 0 | |
1904 32 33 1 0 0 0 0 | |
1905 33 34 1 0 0 0 0 | |
1906 34 35 1 0 0 0 0 | |
1907 35 36 1 0 0 0 0 | |
1908 36 37 1 0 0 0 0 | |
1909 36 38 2 0 0 0 0 | |
1910 31 39 1 0 0 0 0 | |
1911 39 40 1 0 0 0 0 | |
1912 39 41 2 0 0 0 0 | |
1913 M END | |
1914 > <Name> | |
1915 Pentigetide | |
1916 | |
1917 > <MolecularFormula> | |
1918 C22H36N8O11 | |
1919 | |
1920 > <MolecularWeight> | |
1921 588.57 | |
1922 | |
1923 > <ExactMass> | |
1924 588.2504 | |
1925 | |
1926 > <HeavyAtoms> | |
1927 41 | |
1928 | |
1929 > <Rings> | |
1930 1 | |
1931 | |
1932 > <AromaticRings> | |
1933 0 | |
1934 | |
1935 > <MolecularVolume> | |
1936 540.37 | |
1937 | |
1938 > <RotatableBonds> | |
1939 18 | |
1940 | |
1941 > <HydrogenBondDonors> | |
1942 11 | |
1943 | |
1944 > <HydrogenBondAcceptors> | |
1945 19 | |
1946 | |
1947 > <SLogP> | |
1948 -2.67 | |
1949 | |
1950 > <SMR> | |
1951 140.91 | |
1952 | |
1953 > <TPSA> | |
1954 327.66 | |
1955 | |
1956 > <Fsp3Carbons> | |
1957 0.64 | |
1958 | |
1959 > <Sp3Carbons> | |
1960 14 | |
1961 | |
1962 > <MolecularComplexity> | |
1963 60 | |
1964 | |
1965 $$$$ | |
1966 Vinpocetine | |
1967 NPC 12051113412D | |
1968 | |
1969 26 30 0 0 1 0 999 V2000 | |
1970 5.3839 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1971 4.5602 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1972 4.1892 -3.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1973 3.3656 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1974 2.9129 -3.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1975 2.9946 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1976 2.1709 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1977 1.7999 -1.5619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1978 1.3473 -2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1979 0.5236 -2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1980 0.9763 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1981 0.6053 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1982 1.0579 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1983 1.8816 -0.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1984 2.3343 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1985 3.1579 0.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1986 3.5289 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1987 3.0762 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1988 2.2526 -0.8721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1989 3.4472 -1.6562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1990 4.3640 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1991 4.3248 -0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1992 5.0188 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1993 5.7521 -0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1994 5.7913 -1.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1995 5.0972 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1996 1 2 1 0 0 0 0 | |
1997 2 3 1 0 0 0 0 | |
1998 3 4 1 0 0 0 0 | |
1999 4 5 2 0 0 0 0 | |
2000 4 6 1 0 0 0 0 | |
2001 6 7 2 0 0 0 0 | |
2002 7 8 1 0 0 0 0 | |
2003 8 9 1 1 0 0 0 | |
2004 9 10 1 0 0 0 0 | |
2005 8 11 1 0 0 0 0 | |
2006 11 12 1 0 0 0 0 | |
2007 12 13 1 0 0 0 0 | |
2008 13 14 1 0 0 0 0 | |
2009 14 15 1 0 0 0 0 | |
2010 15 16 1 0 0 0 0 | |
2011 16 17 1 0 0 0 0 | |
2012 17 18 2 0 0 0 0 | |
2013 19 18 1 6 0 0 0 | |
2014 8 19 1 0 0 0 0 | |
2015 14 19 1 0 0 0 0 | |
2016 18 20 1 0 0 0 0 | |
2017 6 20 1 0 0 0 0 | |
2018 20 21 1 0 0 0 0 | |
2019 21 22 2 0 0 0 0 | |
2020 17 22 1 0 0 0 0 | |
2021 22 23 1 0 0 0 0 | |
2022 23 24 2 0 0 0 0 | |
2023 24 25 1 0 0 0 0 | |
2024 25 26 2 0 0 0 0 | |
2025 21 26 1 0 0 0 0 | |
2026 M END | |
2027 > <Name> | |
2028 Vinpocetine | |
2029 | |
2030 > <MolecularFormula> | |
2031 C22H26N2O2 | |
2032 | |
2033 > <MolecularWeight> | |
2034 350.45 | |
2035 | |
2036 > <ExactMass> | |
2037 350.1994 | |
2038 | |
2039 > <HeavyAtoms> | |
2040 26 | |
2041 | |
2042 > <Rings> | |
2043 5 | |
2044 | |
2045 > <AromaticRings> | |
2046 2 | |
2047 | |
2048 > <MolecularVolume> | |
2049 329.30 | |
2050 | |
2051 > <RotatableBonds> | |
2052 4 | |
2053 | |
2054 > <HydrogenBondDonors> | |
2055 0 | |
2056 | |
2057 > <HydrogenBondAcceptors> | |
2058 4 | |
2059 | |
2060 > <SLogP> | |
2061 5.00 | |
2062 | |
2063 > <SMR> | |
2064 104.29 | |
2065 | |
2066 > <TPSA> | |
2067 34.47 | |
2068 | |
2069 > <Fsp3Carbons> | |
2070 0.50 | |
2071 | |
2072 > <Sp3Carbons> | |
2073 11 | |
2074 | |
2075 > <MolecularComplexity> | |
2076 58 | |
2077 | |
2078 $$$$ | |
2079 Tropabazate | |
2080 NPC 12051113412D | |
2081 | |
2082 22 24 0 0 0 0 999 V2000 | |
2083 4.2748 -8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2084 4.2707 -9.2490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2085 3.5589 -8.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2086 3.5547 -7.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2087 4.2687 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2088 4.2649 -5.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2089 3.5485 -5.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2090 2.8346 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2091 2.8419 -6.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2092 4.8975 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2093 5.6413 -6.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2094 6.3820 -7.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2095 4.7050 -8.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2096 6.5603 -8.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2097 5.2134 -8.7449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2098 6.0384 -8.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2099 5.6194 -8.0253 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
2100 7.2718 -8.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2101 7.9836 -8.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2102 8.6954 -8.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2103 7.9795 -7.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2104 9.4072 -8.1044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2105 6 7 2 0 0 0 0 | |
2106 3 4 1 0 0 0 0 | |
2107 7 8 1 0 0 0 0 | |
2108 8 9 2 0 0 0 0 | |
2109 9 4 1 0 0 0 0 | |
2110 4 5 2 0 0 0 0 | |
2111 1 3 1 0 0 0 0 | |
2112 5 6 1 0 0 0 0 | |
2113 1 2 2 0 0 0 0 | |
2114 11 12 1 0 0 0 0 | |
2115 10 13 1 0 0 0 0 | |
2116 12 14 1 0 0 0 0 | |
2117 13 15 1 0 0 0 0 | |
2118 14 16 1 0 0 0 0 | |
2119 15 16 1 0 0 0 0 | |
2120 15 17 1 1 0 0 0 | |
2121 11 17 1 1 0 0 0 | |
2122 14 18 1 6 0 0 0 | |
2123 18 19 1 0 0 0 0 | |
2124 19 20 1 0 0 0 0 | |
2125 19 21 2 0 0 0 0 | |
2126 10 11 1 0 0 0 0 | |
2127 20 22 1 0 0 0 0 | |
2128 1 17 1 0 0 0 0 | |
2129 M END | |
2130 > <Name> | |
2131 Tropabazate | |
2132 | |
2133 > <MolecularFormula> | |
2134 C15H19N3O4 | |
2135 | |
2136 > <MolecularWeight> | |
2137 305.33 | |
2138 | |
2139 > <ExactMass> | |
2140 305.1376 | |
2141 | |
2142 > <HeavyAtoms> | |
2143 22 | |
2144 | |
2145 > <Rings> | |
2146 3 | |
2147 | |
2148 > <AromaticRings> | |
2149 1 | |
2150 | |
2151 > <MolecularVolume> | |
2152 275.04 | |
2153 | |
2154 > <RotatableBonds> | |
2155 6 | |
2156 | |
2157 > <HydrogenBondDonors> | |
2158 2 | |
2159 | |
2160 > <HydrogenBondAcceptors> | |
2161 7 | |
2162 | |
2163 > <SLogP> | |
2164 2.64 | |
2165 | |
2166 > <SMR> | |
2167 79.48 | |
2168 | |
2169 > <TPSA> | |
2170 93.89 | |
2171 | |
2172 > <Fsp3Carbons> | |
2173 0.47 | |
2174 | |
2175 > <Sp3Carbons> | |
2176 7 | |
2177 | |
2178 > <MolecularComplexity> | |
2179 60 | |
2180 | |
2181 $$$$ | |
2182 Betamethasone dipropionate | |
2183 NPC 12051113412D | |
2184 | |
2185 38 41 0 0 0 0 999 V2000 | |
2186 4.8536 -5.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2187 5.5317 -6.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2188 4.1368 -6.3650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2189 4.8501 -5.1177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2190 4.8748 -6.4915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2191 6.2590 -5.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2192 5.5317 -7.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2193 4.1368 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2194 3.3885 -5.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2195 4.1441 -5.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2196 5.4966 -4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2197 4.2011 -4.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2198 6.2590 -5.0755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2199 7.0636 -6.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2200 4.8923 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2201 3.4412 -7.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2202 2.7069 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2203 7.0250 -4.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2204 6.1732 -4.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2205 7.5204 -5.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2206 2.7069 -7.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2207 7.3588 -3.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2208 8.0158 -4.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2209 8.3355 -5.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2210 1.9689 -7.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2211 8.1353 -3.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2212 6.9231 -3.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2213 8.3285 -2.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2214 5.5247 -5.4901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2215 6.3659 -6.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2216 8.3255 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2217 7.6971 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2218 7.6971 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2219 8.9518 -1.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2220 9.0005 -4.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2221 9.2638 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2222 10.2487 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2223 9.7903 -4.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2224 3 9 1 0 0 0 0 | |
2225 3 10 1 1 0 0 0 | |
2226 4 11 1 0 0 0 0 | |
2227 4 12 1 1 0 0 0 | |
2228 6 13 1 0 0 0 0 | |
2229 6 14 1 0 0 0 0 | |
2230 7 15 1 0 0 0 0 | |
2231 8 16 2 0 0 0 0 | |
2232 9 17 2 0 0 0 0 | |
2233 13 18 1 0 0 0 0 | |
2234 13 19 1 1 0 0 0 | |
2235 14 20 1 0 0 0 0 | |
2236 16 21 1 0 0 0 0 | |
2237 18 22 1 1 0 0 0 | |
2238 18 23 1 6 0 0 0 | |
2239 20 24 1 1 0 0 0 | |
2240 21 25 2 0 0 0 0 | |
2241 22 26 1 0 0 0 0 | |
2242 22 27 2 0 0 0 0 | |
2243 26 28 1 0 0 0 0 | |
2244 8 15 1 0 0 0 0 | |
2245 11 13 1 0 0 0 0 | |
2246 17 21 1 0 0 0 0 | |
2247 18 20 1 0 0 0 0 | |
2248 2 29 1 1 0 0 0 | |
2249 6 30 1 6 0 0 0 | |
2250 28 31 1 0 0 0 0 | |
2251 1 2 1 0 0 0 0 | |
2252 31 32 1 0 0 0 0 | |
2253 1 3 1 0 0 0 0 | |
2254 32 33 1 0 0 0 0 | |
2255 1 4 1 0 0 0 0 | |
2256 31 34 2 0 0 0 0 | |
2257 1 5 1 6 0 0 0 | |
2258 23 35 1 0 0 0 0 | |
2259 2 6 1 0 0 0 0 | |
2260 35 36 1 0 0 0 0 | |
2261 2 7 1 0 0 0 0 | |
2262 36 37 1 0 0 0 0 | |
2263 3 8 1 0 0 0 0 | |
2264 35 38 2 0 0 0 0 | |
2265 M END | |
2266 > <Name> | |
2267 Betamethasone dipropionate | |
2268 | |
2269 > <MolecularFormula> | |
2270 C28H37FO7 | |
2271 | |
2272 > <MolecularWeight> | |
2273 504.59 | |
2274 | |
2275 > <ExactMass> | |
2276 504.2523 | |
2277 | |
2278 > <HeavyAtoms> | |
2279 36 | |
2280 | |
2281 > <Rings> | |
2282 4 | |
2283 | |
2284 > <AromaticRings> | |
2285 0 | |
2286 | |
2287 > <MolecularVolume> | |
2288 495.28 | |
2289 | |
2290 > <RotatableBonds> | |
2291 8 | |
2292 | |
2293 > <HydrogenBondDonors> | |
2294 1 | |
2295 | |
2296 > <HydrogenBondAcceptors> | |
2297 7 | |
2298 | |
2299 > <SLogP> | |
2300 4.96 | |
2301 | |
2302 > <SMR> | |
2303 130.30 | |
2304 | |
2305 > <TPSA> | |
2306 106.97 | |
2307 | |
2308 > <Fsp3Carbons> | |
2309 0.71 | |
2310 | |
2311 > <Sp3Carbons> | |
2312 20 | |
2313 | |
2314 > <MolecularComplexity> | |
2315 51 | |
2316 | |
2317 $$$$ | |
2318 Amustaline | |
2319 NPC 12051113412D | |
2320 | |
2321 29 31 0 0 0 0 999 V2000 | |
2322 -3.7448 2.9302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2323 -3.0303 3.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2324 -2.3159 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2325 -1.6014 3.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2326 -1.6014 4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2327 -2.3159 4.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2328 -2.3159 5.4052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2329 -0.8869 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2330 -0.8869 2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2331 -0.1725 1.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2332 -0.1725 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2333 -0.8869 0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2334 0.5420 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2335 0.5420 -0.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2336 1.2565 -0.7823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2337 1.2565 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2338 0.5420 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2339 -0.1725 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2340 -0.8869 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2341 -0.8869 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2342 -0.1725 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2343 0.5420 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2344 1.2565 -3.2573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2345 1.9710 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2346 2.6854 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2347 3.3999 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2348 3.3999 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2349 2.6854 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2350 1.9710 -2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2351 1 2 1 0 0 0 0 | |
2352 2 3 1 0 0 0 0 | |
2353 3 4 1 0 0 0 0 | |
2354 4 5 1 0 0 0 0 | |
2355 5 6 1 0 0 0 0 | |
2356 6 7 1 0 0 0 0 | |
2357 4 8 1 0 0 0 0 | |
2358 8 9 1 0 0 0 0 | |
2359 9 10 1 0 0 0 0 | |
2360 10 11 1 0 0 0 0 | |
2361 11 12 2 0 0 0 0 | |
2362 11 13 1 0 0 0 0 | |
2363 13 14 1 0 0 0 0 | |
2364 14 15 1 0 0 0 0 | |
2365 15 16 1 0 0 0 0 | |
2366 16 17 1 0 0 0 0 | |
2367 17 18 2 0 0 0 0 | |
2368 18 19 1 0 0 0 0 | |
2369 19 20 2 0 0 0 0 | |
2370 20 21 1 0 0 0 0 | |
2371 21 22 2 0 0 0 0 | |
2372 17 22 1 0 0 0 0 | |
2373 22 23 1 0 0 0 0 | |
2374 23 24 2 0 0 0 0 | |
2375 24 25 1 0 0 0 0 | |
2376 25 26 2 0 0 0 0 | |
2377 26 27 1 0 0 0 0 | |
2378 27 28 2 0 0 0 0 | |
2379 28 29 1 0 0 0 0 | |
2380 16 29 2 0 0 0 0 | |
2381 24 29 1 0 0 0 0 | |
2382 M END | |
2383 > <Name> | |
2384 Amustaline | |
2385 | |
2386 > <MolecularFormula> | |
2387 C22H25Cl2N3O2 | |
2388 | |
2389 > <MolecularWeight> | |
2390 434.36 | |
2391 | |
2392 > <ExactMass> | |
2393 433.1324 | |
2394 | |
2395 > <HeavyAtoms> | |
2396 29 | |
2397 | |
2398 > <Rings> | |
2399 3 | |
2400 | |
2401 > <AromaticRings> | |
2402 3 | |
2403 | |
2404 > <MolecularVolume> | |
2405 379.26 | |
2406 | |
2407 > <RotatableBonds> | |
2408 12 | |
2409 | |
2410 > <HydrogenBondDonors> | |
2411 1 | |
2412 | |
2413 > <HydrogenBondAcceptors> | |
2414 5 | |
2415 | |
2416 > <SLogP> | |
2417 6.51 | |
2418 | |
2419 > <SMR> | |
2420 124.62 | |
2421 | |
2422 > <TPSA> | |
2423 54.46 | |
2424 | |
2425 > <Fsp3Carbons> | |
2426 0.36 | |
2427 | |
2428 > <Sp3Carbons> | |
2429 8 | |
2430 | |
2431 > <MolecularComplexity> | |
2432 61 | |
2433 | |
2434 $$$$ | |
2435 Meteneprost | |
2436 NPC 12051113412D | |
2437 | |
2438 27 27 0 0 0 0 999 V2000 | |
2439 -1.8932 -3.3371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2440 -1.0668 -3.3152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2441 -1.1047 -1.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2442 -1.9312 -1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2443 -2.3295 -2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2444 -0.5359 -1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2445 -0.5386 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2446 0.1754 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2447 0.8893 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2448 1.6033 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2449 2.3173 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2450 3.0313 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2451 3.7452 -0.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2452 3.0313 0.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2453 -2.3622 -1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2454 -2.2844 -4.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2455 -0.3549 -3.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2456 0.3590 -3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2457 1.0730 -3.7160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2458 1.7870 -3.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2459 2.5010 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2460 3.2149 -3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2461 3.9289 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2462 4.6429 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2463 1.0748 -4.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2464 2.3716 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2465 1.2025 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2466 12 14 2 0 0 0 0 | |
2467 6 7 1 0 0 0 0 | |
2468 4 15 2 0 0 0 0 | |
2469 3 4 1 0 0 0 0 | |
2470 1 16 1 6 0 0 0 | |
2471 7 8 2 0 0 0 0 | |
2472 2 17 1 1 0 0 0 | |
2473 4 5 1 0 0 0 0 | |
2474 17 18 2 0 0 0 0 | |
2475 8 9 1 0 0 0 0 | |
2476 18 19 1 0 0 0 0 | |
2477 5 1 1 0 0 0 0 | |
2478 19 20 1 0 0 0 0 | |
2479 9 10 1 0 0 0 0 | |
2480 20 21 1 0 0 0 0 | |
2481 2 3 1 0 0 0 0 | |
2482 21 22 1 0 0 0 0 | |
2483 10 11 1 0 0 0 0 | |
2484 22 23 1 0 0 0 0 | |
2485 1 2 1 0 0 0 0 | |
2486 23 24 1 0 0 0 0 | |
2487 11 12 1 0 0 0 0 | |
2488 19 25 1 6 0 0 0 | |
2489 3 6 1 6 0 0 0 | |
2490 20 26 1 0 0 0 0 | |
2491 12 13 1 0 0 0 0 | |
2492 20 27 1 0 0 0 0 | |
2493 M END | |
2494 > <Name> | |
2495 Meteneprost | |
2496 | |
2497 > <MolecularFormula> | |
2498 C23H38O4 | |
2499 | |
2500 > <MolecularWeight> | |
2501 378.55 | |
2502 | |
2503 > <ExactMass> | |
2504 378.2770 | |
2505 | |
2506 > <HeavyAtoms> | |
2507 27 | |
2508 | |
2509 > <Rings> | |
2510 1 | |
2511 | |
2512 > <AromaticRings> | |
2513 0 | |
2514 | |
2515 > <MolecularVolume> | |
2516 418.70 | |
2517 | |
2518 > <RotatableBonds> | |
2519 12 | |
2520 | |
2521 > <HydrogenBondDonors> | |
2522 3 | |
2523 | |
2524 > <HydrogenBondAcceptors> | |
2525 4 | |
2526 | |
2527 > <SLogP> | |
2528 5.45 | |
2529 | |
2530 > <SMR> | |
2531 111.46 | |
2532 | |
2533 > <TPSA> | |
2534 77.76 | |
2535 | |
2536 > <Fsp3Carbons> | |
2537 0.70 | |
2538 | |
2539 > <Sp3Carbons> | |
2540 16 | |
2541 | |
2542 > <MolecularComplexity> | |
2543 41 | |
2544 | |
2545 $$$$ | |
2546 Fenfluthrin | |
2547 NPC 12051113412D | |
2548 | |
2549 24 25 0 0 0 0 999 V2000 | |
2550 -2.3026 0.1724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2551 -1.5851 -0.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2552 -1.5851 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2553 -3.1371 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2554 -0.8566 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2555 -1.5851 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2556 -0.9758 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2557 -3.5543 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2558 -0.1634 -0.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2559 -0.8566 -1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2560 -4.3800 -0.5385 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2561 -3.1371 -1.2979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2562 0.5652 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2563 1.2783 -0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2564 1.2783 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2565 2.0090 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2566 2.0090 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2567 0.5828 0.9936 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2568 2.7265 -0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2569 2.0090 -1.5098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2570 2.7265 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2571 1.9980 1.8237 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2572 3.4572 -0.6643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2573 3.4793 0.9649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2574 1 2 1 0 0 0 0 | |
2575 1 3 1 0 0 0 0 | |
2576 1 4 1 1 0 0 0 | |
2577 2 5 1 6 0 0 0 | |
2578 3 6 1 0 0 0 0 | |
2579 3 7 1 0 0 0 0 | |
2580 4 8 2 0 0 0 0 | |
2581 5 9 1 0 0 0 0 | |
2582 5 10 2 0 0 0 0 | |
2583 8 11 1 0 0 0 0 | |
2584 8 12 1 0 0 0 0 | |
2585 9 13 1 0 0 0 0 | |
2586 13 14 1 0 0 0 0 | |
2587 14 15 1 0 0 0 0 | |
2588 14 16 2 0 0 0 0 | |
2589 15 17 2 0 0 0 0 | |
2590 15 18 1 0 0 0 0 | |
2591 16 19 1 0 0 0 0 | |
2592 16 20 1 0 0 0 0 | |
2593 17 21 1 0 0 0 0 | |
2594 17 22 1 0 0 0 0 | |
2595 19 23 1 0 0 0 0 | |
2596 21 24 1 0 0 0 0 | |
2597 2 3 1 0 0 0 0 | |
2598 19 21 2 0 0 0 0 | |
2599 M END | |
2600 > <Name> | |
2601 Fenfluthrin | |
2602 | |
2603 > <MolecularFormula> | |
2604 C15H11Cl2F5O2 | |
2605 | |
2606 > <MolecularWeight> | |
2607 389.14 | |
2608 | |
2609 > <ExactMass> | |
2610 388.0056 | |
2611 | |
2612 > <HeavyAtoms> | |
2613 24 | |
2614 | |
2615 > <Rings> | |
2616 2 | |
2617 | |
2618 > <AromaticRings> | |
2619 1 | |
2620 | |
2621 > <MolecularVolume> | |
2622 297.59 | |
2623 | |
2624 > <RotatableBonds> | |
2625 5 | |
2626 | |
2627 > <HydrogenBondDonors> | |
2628 0 | |
2629 | |
2630 > <HydrogenBondAcceptors> | |
2631 2 | |
2632 | |
2633 > <SLogP> | |
2634 5.02 | |
2635 | |
2636 > <SMR> | |
2637 76.58 | |
2638 | |
2639 > <TPSA> | |
2640 26.30 | |
2641 | |
2642 > <Fsp3Carbons> | |
2643 0.40 | |
2644 | |
2645 > <Sp3Carbons> | |
2646 6 | |
2647 | |
2648 > <MolecularComplexity> | |
2649 35 | |
2650 | |
2651 $$$$ | |
2652 Deflazacort | |
2653 NPC 12051113412D | |
2654 | |
2655 36 40 0 0 0 0 999 V2000 | |
2656 1.3183 0.3194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2657 1.7899 0.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2658 2.5794 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2659 3.2371 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2660 2.5959 -0.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2661 1.8164 -0.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2662 1.3449 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2663 0.5553 -0.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2664 -0.1508 -1.2026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2665 -0.1344 -2.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2666 -0.8405 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2667 -1.5630 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2668 -2.2692 -2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2669 -2.9917 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2670 -3.6979 -2.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2671 -3.0081 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2672 -2.3020 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2673 -1.5794 -1.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2674 -1.5959 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2675 -0.8733 -0.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2676 -0.8897 0.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2677 -1.6123 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2678 -0.1836 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2679 0.5389 0.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2680 0.4638 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2681 -0.8733 -1.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2682 -0.1508 -0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2683 0.5553 -1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2684 2.5309 -0.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2685 1.3183 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2686 2.0328 1.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2687 0.6039 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2688 -0.1106 1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2689 -0.8251 1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2690 -1.5395 1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2691 -0.8251 2.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2692 1 2 1 0 0 0 0 | |
2693 2 3 2 0 0 0 0 | |
2694 3 4 1 0 0 0 0 | |
2695 3 5 1 0 0 0 0 | |
2696 5 6 1 0 0 0 0 | |
2697 1 6 1 0 0 0 0 | |
2698 6 7 1 0 0 0 0 | |
2699 7 8 1 0 0 0 0 | |
2700 8 9 1 0 0 0 0 | |
2701 9 10 1 0 0 0 0 | |
2702 10 11 1 0 0 0 0 | |
2703 11 12 1 0 0 0 0 | |
2704 12 13 2 0 0 0 0 | |
2705 13 14 1 0 0 0 0 | |
2706 14 15 2 0 0 0 0 | |
2707 14 16 1 0 0 0 0 | |
2708 16 17 2 0 0 0 0 | |
2709 17 18 1 0 0 0 0 | |
2710 12 18 1 0 0 0 0 | |
2711 18 19 1 1 0 0 0 | |
2712 18 20 1 0 0 0 0 | |
2713 9 20 1 0 0 0 0 | |
2714 20 21 1 0 0 0 0 | |
2715 21 22 1 1 0 0 0 | |
2716 21 23 1 0 0 0 0 | |
2717 23 24 1 0 0 0 0 | |
2718 1 24 1 0 0 0 0 | |
2719 8 24 1 0 0 0 0 | |
2720 24 25 1 1 0 0 0 | |
2721 20 26 1 6 0 0 0 | |
2722 9 27 1 1 0 0 0 | |
2723 8 28 1 6 0 0 0 | |
2724 6 29 1 1 0 0 0 | |
2725 1 30 1 1 0 0 0 | |
2726 30 31 2 0 0 0 0 | |
2727 30 32 1 0 0 0 0 | |
2728 32 33 1 0 0 0 0 | |
2729 33 34 1 0 0 0 0 | |
2730 34 35 1 0 0 0 0 | |
2731 34 36 2 0 0 0 0 | |
2732 M END | |
2733 > <Name> | |
2734 Deflazacort | |
2735 | |
2736 > <MolecularFormula> | |
2737 C25H31NO6 | |
2738 | |
2739 > <MolecularWeight> | |
2740 441.52 | |
2741 | |
2742 > <ExactMass> | |
2743 441.2151 | |
2744 | |
2745 > <HeavyAtoms> | |
2746 32 | |
2747 | |
2748 > <Rings> | |
2749 5 | |
2750 | |
2751 > <AromaticRings> | |
2752 0 | |
2753 | |
2754 > <MolecularVolume> | |
2755 427.16 | |
2756 | |
2757 > <RotatableBonds> | |
2758 4 | |
2759 | |
2760 > <HydrogenBondDonors> | |
2761 1 | |
2762 | |
2763 > <HydrogenBondAcceptors> | |
2764 7 | |
2765 | |
2766 > <SLogP> | |
2767 3.71 | |
2768 | |
2769 > <SMR> | |
2770 117.77 | |
2771 | |
2772 > <TPSA> | |
2773 104.33 | |
2774 | |
2775 > <Fsp3Carbons> | |
2776 0.68 | |
2777 | |
2778 > <Sp3Carbons> | |
2779 17 | |
2780 | |
2781 > <MolecularComplexity> | |
2782 63 | |
2783 | |
2784 $$$$ | |
2785 Rocuronium | |
2786 NPC 12051113412D | |
2787 | |
2788 41 46 0 0 0 0 999 V2000 | |
2789 2.9144 0.2985 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 | |
2790 2.0605 0.1866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2791 2.6616 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2792 1.5795 0.7794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2793 1.5795 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2794 2.9601 -0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2795 0.7628 0.5473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2796 1.8573 1.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2797 0.7752 -0.2570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2798 2.6160 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2799 0.0622 0.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2800 0.7628 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2801 1.3018 2.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2802 0.0622 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2803 -0.6218 0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2804 0.5224 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2805 1.5919 3.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2806 -0.6218 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2807 0.0622 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2808 -1.3432 -0.7173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2809 -0.6467 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2810 -1.3432 -1.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2811 -2.0645 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2812 -1.3432 0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2813 -2.0894 -1.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2814 -2.8108 -0.7173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2815 -2.8108 -1.5423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2816 -3.4327 -0.4353 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
2817 -3.4119 -1.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2818 -4.1084 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2819 -3.4327 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2820 -4.7344 -0.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2821 -4.1084 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2822 -4.7344 0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2823 -1.3432 -2.3673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2824 0.7752 -1.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2825 0.0622 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2826 3.6354 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2827 4.2395 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2828 3.8919 1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2829 3.0729 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2830 2 1 1 1 0 0 0 | |
2831 1 3 1 0 0 0 0 | |
2832 2 4 1 0 0 0 0 | |
2833 2 5 1 0 0 0 0 | |
2834 3 6 1 0 0 0 0 | |
2835 4 7 1 0 0 0 0 | |
2836 4 8 1 1 0 0 0 | |
2837 5 9 1 0 0 0 0 | |
2838 6 10 2 0 0 0 0 | |
2839 7 11 1 0 0 0 0 | |
2840 7 12 1 1 0 0 0 | |
2841 8 13 1 0 0 0 0 | |
2842 9 14 1 0 0 0 0 | |
2843 11 15 1 0 0 0 0 | |
2844 13 16 1 0 0 0 0 | |
2845 13 17 2 0 0 0 0 | |
2846 14 18 1 0 0 0 0 | |
2847 14 19 1 0 0 0 0 | |
2848 18 20 1 0 0 0 0 | |
2849 19 21 1 0 0 0 0 | |
2850 20 22 1 0 0 0 0 | |
2851 20 23 1 0 0 0 0 | |
2852 20 24 1 1 0 0 0 | |
2853 22 25 1 0 0 0 0 | |
2854 23 26 1 0 0 0 0 | |
2855 25 27 1 0 0 0 0 | |
2856 26 28 1 1 0 0 0 | |
2857 27 29 1 6 0 0 0 | |
2858 28 30 1 0 0 0 0 | |
2859 28 31 1 0 0 0 0 | |
2860 30 32 1 0 0 0 0 | |
2861 31 33 1 0 0 0 0 | |
2862 32 34 1 0 0 0 0 | |
2863 7 9 1 0 0 0 0 | |
2864 15 18 1 0 0 0 0 | |
2865 21 22 1 0 0 0 0 | |
2866 26 27 1 0 0 0 0 | |
2867 33 34 1 0 0 0 0 | |
2868 22 35 1 6 0 0 0 | |
2869 9 36 1 6 0 0 0 | |
2870 14 37 1 1 0 0 0 | |
2871 1 38 1 0 0 0 0 | |
2872 1 41 1 0 0 0 0 | |
2873 38 39 1 0 0 0 0 | |
2874 39 40 1 0 0 0 0 | |
2875 40 41 1 0 0 0 0 | |
2876 M CHG 1 1 1 | |
2877 M END | |
2878 > <Name> | |
2879 Rocuronium | |
2880 | |
2881 > <MolecularFormula> | |
2882 C32H53N2O4+ | |
2883 | |
2884 > <MolecularWeight> | |
2885 529.77 | |
2886 | |
2887 > <ExactMass> | |
2888 529.4005 | |
2889 | |
2890 > <HeavyAtoms> | |
2891 38 | |
2892 | |
2893 > <Rings> | |
2894 6 | |
2895 | |
2896 > <AromaticRings> | |
2897 0 | |
2898 | |
2899 > <MolecularVolume> | |
2900 541.20 | |
2901 | |
2902 > <RotatableBonds> | |
2903 6 | |
2904 | |
2905 > <HydrogenBondDonors> | |
2906 1 | |
2907 | |
2908 > <HydrogenBondAcceptors> | |
2909 6 | |
2910 | |
2911 > <SLogP> | |
2912 7.55 | |
2913 | |
2914 > <SMR> | |
2915 153.79 | |
2916 | |
2917 > <TPSA> | |
2918 61.07 | |
2919 | |
2920 > <Fsp3Carbons> | |
2921 0.91 | |
2922 | |
2923 > <Sp3Carbons> | |
2924 29 | |
2925 | |
2926 > <MolecularComplexity> | |
2927 65 | |
2928 | |
2929 $$$$ | |
2930 Cefotetan | |
2931 NPC 12051113412D | |
2932 | |
2933 36 39 0 0 0 0 999 V2000 | |
2934 0.8582 -0.4014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2935 0.0332 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2936 0.8582 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2937 1.2431 0.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2938 1.5879 -0.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2939 0.0332 -1.2264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2940 -0.6813 0.0111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
2941 1.4415 -1.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2942 0.8036 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2943 2.2861 -0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2944 -0.6813 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2945 -1.3958 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2946 1.1885 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2947 -0.0208 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2948 -1.3958 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2949 -0.6813 -2.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2950 1.9767 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
2951 0.9447 2.5444 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
2952 -2.1102 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2953 -1.3958 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2954 0.0332 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2955 1.7329 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2956 -2.1102 -2.4639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
2957 2.1178 3.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2958 -2.8247 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2959 1.6783 4.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2960 2.9422 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2961 -3.5784 -2.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2962 -2.9109 -3.6969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2963 0.8539 4.1846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2964 2.0632 4.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2965 3.3817 2.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2966 3.3271 4.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2967 -4.1304 -3.1539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2968 -3.7499 -1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2969 -3.7179 -3.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2970 1 2 1 0 0 0 0 | |
2971 1 3 1 0 0 0 0 | |
2972 1 4 1 6 0 0 0 | |
2973 1 5 1 0 0 0 0 | |
2974 2 6 1 0 0 0 0 | |
2975 2 7 1 0 0 0 0 | |
2976 3 8 2 0 0 0 0 | |
2977 4 9 1 0 0 0 0 | |
2978 5 10 1 0 0 0 0 | |
2979 6 11 1 0 0 0 0 | |
2980 7 12 1 0 0 0 0 | |
2981 9 13 1 0 0 0 0 | |
2982 9 14 2 0 0 0 0 | |
2983 11 15 2 0 0 0 0 | |
2984 11 16 1 0 0 0 0 | |
2985 13 17 1 0 0 0 0 | |
2986 13 18 1 0 0 0 0 | |
2987 15 19 1 0 0 0 0 | |
2988 16 20 1 0 0 0 0 | |
2989 16 21 2 0 0 0 0 | |
2990 17 22 1 0 0 0 0 | |
2991 19 23 1 0 0 0 0 | |
2992 22 24 2 0 0 0 0 | |
2993 23 25 1 0 0 0 0 | |
2994 24 26 1 0 0 0 0 | |
2995 24 27 1 0 0 0 0 | |
2996 25 28 1 0 0 0 0 | |
2997 25 29 2 0 0 0 0 | |
2998 26 30 1 0 0 0 0 | |
2999 26 31 2 0 0 0 0 | |
3000 27 32 1 0 0 0 0 | |
3001 27 33 2 0 0 0 0 | |
3002 28 34 1 0 0 0 0 | |
3003 28 35 1 0 0 0 0 | |
3004 29 36 1 0 0 0 0 | |
3005 3 6 1 0 0 0 0 | |
3006 12 15 1 0 0 0 0 | |
3007 18 22 1 0 0 0 0 | |
3008 34 36 2 0 0 0 0 | |
3009 M END | |
3010 > <Name> | |
3011 Cefotetan | |
3012 | |
3013 > <MolecularFormula> | |
3014 C17H17N7O8S4 | |
3015 | |
3016 > <MolecularWeight> | |
3017 575.62 | |
3018 | |
3019 > <ExactMass> | |
3020 575.0021 | |
3021 | |
3022 > <HeavyAtoms> | |
3023 36 | |
3024 | |
3025 > <Rings> | |
3026 4 | |
3027 | |
3028 > <AromaticRings> | |
3029 1 | |
3030 | |
3031 > <MolecularVolume> | |
3032 439.92 | |
3033 | |
3034 > <RotatableBonds> | |
3035 9 | |
3036 | |
3037 > <HydrogenBondDonors> | |
3038 4 | |
3039 | |
3040 > <HydrogenBondAcceptors> | |
3041 15 | |
3042 | |
3043 > <SLogP> | |
3044 0.03 | |
3045 | |
3046 > <SMR> | |
3047 130.50 | |
3048 | |
3049 > <TPSA> | |
3050 219.93 | |
3051 | |
3052 > <Fsp3Carbons> | |
3053 0.41 | |
3054 | |
3055 > <Sp3Carbons> | |
3056 7 | |
3057 | |
3058 > <MolecularComplexity> | |
3059 83 | |
3060 | |
3061 $$$$ | |
3062 Estradiol undecylate | |
3063 NPC 12051113412D | |
3064 | |
3065 32 35 0 0 1 0 999 V2000 | |
3066 6.3283 -5.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3067 5.5214 -5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3068 5.2664 -4.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3069 4.4595 -4.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3070 4.2045 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3071 3.3975 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3072 3.1426 -2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3073 2.3356 -2.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3074 2.0807 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3075 1.2737 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3076 1.0188 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3077 1.5708 0.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3078 0.2118 -0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3079 -0.0431 0.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3080 0.4418 1.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3081 -0.0431 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3082 -0.8278 1.5433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3083 -1.5422 1.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3084 -1.5422 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3085 -2.2567 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3086 -2.9712 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3087 -3.6856 3.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3088 -4.4001 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3089 -5.1146 3.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3090 -4.4001 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3091 -3.6856 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3092 -2.9712 1.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3093 -2.2567 1.5433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3094 -2.2567 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3095 -1.5422 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3096 -0.8278 0.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3097 -0.8865 -0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3098 1 2 1 0 0 0 0 | |
3099 2 3 1 0 0 0 0 | |
3100 3 4 1 0 0 0 0 | |
3101 4 5 1 0 0 0 0 | |
3102 5 6 1 0 0 0 0 | |
3103 6 7 1 0 0 0 0 | |
3104 7 8 1 0 0 0 0 | |
3105 8 9 1 0 0 0 0 | |
3106 9 10 1 0 0 0 0 | |
3107 10 11 1 0 0 0 0 | |
3108 11 12 2 0 0 0 0 | |
3109 11 13 1 0 0 0 0 | |
3110 14 13 1 6 0 0 0 | |
3111 14 15 1 0 0 0 0 | |
3112 15 16 1 0 0 0 0 | |
3113 17 16 1 6 0 0 0 | |
3114 17 18 1 0 0 0 0 | |
3115 18 19 1 1 0 0 0 | |
3116 19 20 1 0 0 0 0 | |
3117 20 21 1 0 0 0 0 | |
3118 21 22 1 0 0 0 0 | |
3119 22 23 2 0 0 0 0 | |
3120 23 24 1 0 0 0 0 | |
3121 23 25 1 0 0 0 0 | |
3122 25 26 2 0 0 0 0 | |
3123 26 27 1 0 0 0 0 | |
3124 21 27 2 0 0 0 0 | |
3125 27 28 1 0 0 0 0 | |
3126 18 28 1 0 0 0 0 | |
3127 28 29 1 6 0 0 0 | |
3128 29 30 1 0 0 0 0 | |
3129 30 31 1 0 0 0 0 | |
3130 14 31 1 0 0 0 0 | |
3131 17 31 1 0 0 0 0 | |
3132 31 32 1 6 0 0 0 | |
3133 M END | |
3134 > <Name> | |
3135 Estradiol undecylate | |
3136 | |
3137 > <MolecularFormula> | |
3138 C29H44O3 | |
3139 | |
3140 > <MolecularWeight> | |
3141 440.66 | |
3142 | |
3143 > <ExactMass> | |
3144 440.3290 | |
3145 | |
3146 > <HeavyAtoms> | |
3147 32 | |
3148 | |
3149 > <Rings> | |
3150 4 | |
3151 | |
3152 > <AromaticRings> | |
3153 1 | |
3154 | |
3155 > <MolecularVolume> | |
3156 465.73 | |
3157 | |
3158 > <RotatableBonds> | |
3159 11 | |
3160 | |
3161 > <HydrogenBondDonors> | |
3162 1 | |
3163 | |
3164 > <HydrogenBondAcceptors> | |
3165 3 | |
3166 | |
3167 > <SLogP> | |
3168 7.98 | |
3169 | |
3170 > <SMR> | |
3171 130.34 | |
3172 | |
3173 > <TPSA> | |
3174 46.53 | |
3175 | |
3176 > <Fsp3Carbons> | |
3177 0.76 | |
3178 | |
3179 > <Sp3Carbons> | |
3180 22 | |
3181 | |
3182 > <MolecularComplexity> | |
3183 43 | |
3184 | |
3185 $$$$ | |
3186 Thiamphenicol | |
3187 NPC 12051113412D | |
3188 | |
3189 21 21 0 0 0 0 999 V2000 | |
3190 -0.5765 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3191 0.1372 0.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3192 -0.5731 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3193 -1.2904 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3194 0.8511 0.3501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3195 0.1338 1.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3196 -1.2904 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3197 -2.0042 0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3198 1.5650 0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3199 0.8511 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3200 -2.0042 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3201 2.2788 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3202 1.5650 -0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3203 -2.7180 -0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3204 2.9858 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3205 2.2788 -0.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3206 -3.4319 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3207 -2.1346 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3208 -3.3014 -1.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3209 3.6995 0.3604 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
3210 2.9858 1.5958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
3211 1 2 1 0 0 0 0 | |
3212 1 3 1 0 0 0 0 | |
3213 1 4 2 0 0 0 0 | |
3214 2 5 1 0 0 0 0 | |
3215 2 6 1 1 0 0 0 | |
3216 3 7 2 0 0 0 0 | |
3217 4 8 1 0 0 0 0 | |
3218 5 9 1 0 0 0 0 | |
3219 5 10 1 6 0 0 0 | |
3220 7 11 1 0 0 0 0 | |
3221 9 12 1 0 0 0 0 | |
3222 10 13 1 0 0 0 0 | |
3223 11 14 1 0 0 0 0 | |
3224 12 15 1 0 0 0 0 | |
3225 12 16 2 0 0 0 0 | |
3226 14 17 1 0 0 0 0 | |
3227 14 18 2 0 0 0 0 | |
3228 14 19 2 0 0 0 0 | |
3229 15 20 1 0 0 0 0 | |
3230 15 21 1 0 0 0 0 | |
3231 8 11 2 0 0 0 0 | |
3232 M END | |
3233 > <Name> | |
3234 Thiamphenicol | |
3235 | |
3236 > <MolecularFormula> | |
3237 C12H15Cl2NO5S | |
3238 | |
3239 > <MolecularWeight> | |
3240 356.22 | |
3241 | |
3242 > <ExactMass> | |
3243 355.0048 | |
3244 | |
3245 > <HeavyAtoms> | |
3246 21 | |
3247 | |
3248 > <Rings> | |
3249 1 | |
3250 | |
3251 > <AromaticRings> | |
3252 1 | |
3253 | |
3254 > <MolecularVolume> | |
3255 286.22 | |
3256 | |
3257 > <RotatableBonds> | |
3258 6 | |
3259 | |
3260 > <HydrogenBondDonors> | |
3261 3 | |
3262 | |
3263 > <HydrogenBondAcceptors> | |
3264 6 | |
3265 | |
3266 > <SLogP> | |
3267 2.34 | |
3268 | |
3269 > <SMR> | |
3270 80.58 | |
3271 | |
3272 > <TPSA> | |
3273 103.70 | |
3274 | |
3275 > <Fsp3Carbons> | |
3276 0.42 | |
3277 | |
3278 > <Sp3Carbons> | |
3279 5 | |
3280 | |
3281 > <MolecularComplexity> | |
3282 65 | |
3283 | |
3284 $$$$ | |
3285 Moveltipril | |
3286 NPC 12051113412D | |
3287 | |
3288 27 28 0 0 1 0 999 V2000 | |
3289 0.8299 1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3290 0.0229 1.5096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3291 -0.2320 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3292 0.3200 0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3293 0.0651 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3294 -0.7419 -0.8442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3295 0.6171 -1.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3296 1.4241 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3297 0.3622 -2.0704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3298 0.9142 -2.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3299 1.7212 -2.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3300 0.6593 -3.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3301 -0.1477 -3.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3302 -0.4026 -4.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3303 0.1494 -5.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3304 0.9564 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3305 1.2113 -4.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3306 -0.5291 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3307 -1.3361 1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3308 -0.2742 2.9073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3309 0.5105 3.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3310 0.5105 3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3311 -0.2742 4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3312 -0.7591 3.5748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3313 -1.5841 3.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3314 -1.9966 2.8603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3315 -1.9966 4.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3316 2 1 1 6 0 0 0 | |
3317 2 3 1 0 0 0 0 | |
3318 3 4 1 0 0 0 0 | |
3319 4 5 1 0 0 0 0 | |
3320 5 6 2 0 0 0 0 | |
3321 5 7 1 0 0 0 0 | |
3322 7 8 1 1 0 0 0 | |
3323 7 9 1 0 0 0 0 | |
3324 9 10 1 0 0 0 0 | |
3325 10 11 2 0 0 0 0 | |
3326 10 12 1 0 0 0 0 | |
3327 12 13 1 0 0 0 0 | |
3328 13 14 1 0 0 0 0 | |
3329 14 15 1 0 0 0 0 | |
3330 15 16 1 0 0 0 0 | |
3331 16 17 1 0 0 0 0 | |
3332 12 17 1 0 0 0 0 | |
3333 2 18 1 0 0 0 0 | |
3334 18 19 2 0 0 0 0 | |
3335 18 20 1 0 0 0 0 | |
3336 20 21 1 0 0 0 0 | |
3337 21 22 1 0 0 0 0 | |
3338 22 23 1 0 0 0 0 | |
3339 23 24 1 0 0 0 0 | |
3340 20 24 1 0 0 0 0 | |
3341 24 25 1 6 0 0 0 | |
3342 25 26 1 0 0 0 0 | |
3343 25 27 2 0 0 0 0 | |
3344 M END | |
3345 > <Name> | |
3346 Moveltipril | |
3347 | |
3348 > <MolecularFormula> | |
3349 C19H30N2O5S | |
3350 | |
3351 > <MolecularWeight> | |
3352 398.52 | |
3353 | |
3354 > <ExactMass> | |
3355 398.1875 | |
3356 | |
3357 > <HeavyAtoms> | |
3358 27 | |
3359 | |
3360 > <Rings> | |
3361 2 | |
3362 | |
3363 > <AromaticRings> | |
3364 0 | |
3365 | |
3366 > <MolecularVolume> | |
3367 386.44 | |
3368 | |
3369 > <RotatableBonds> | |
3370 8 | |
3371 | |
3372 > <HydrogenBondDonors> | |
3373 2 | |
3374 | |
3375 > <HydrogenBondAcceptors> | |
3376 7 | |
3377 | |
3378 > <SLogP> | |
3379 3.19 | |
3380 | |
3381 > <SMR> | |
3382 105.18 | |
3383 | |
3384 > <TPSA> | |
3385 103.78 | |
3386 | |
3387 > <Fsp3Carbons> | |
3388 0.79 | |
3389 | |
3390 > <Sp3Carbons> | |
3391 15 | |
3392 | |
3393 > <MolecularComplexity> | |
3394 53 | |
3395 | |
3396 $$$$ | |
3397 Nicardipine | |
3398 NPC 12051113412D | |
3399 | |
3400 35 37 0 0 0 0 999 V2000 | |
3401 1.0819 -3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3402 1.0819 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3403 1.7964 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3404 2.5109 -2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3405 1.7964 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3406 2.5109 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3407 3.2253 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3408 2.5109 -0.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3409 1.7964 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3410 1.7964 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3411 1.0819 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3412 1.0819 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3413 0.3674 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3414 -0.3470 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3415 -1.0615 -1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3416 -1.0615 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3417 -0.3470 -2.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3418 0.3674 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3419 -0.3470 -3.5475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
3420 0.3674 -3.9600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
3421 -1.0615 -3.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3422 0.3674 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3423 -0.3470 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3424 0.3674 0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3425 -0.3470 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3426 -0.3470 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3427 -1.0615 2.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3428 -1.7760 2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3429 -1.0615 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3430 -1.7760 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3431 -1.7760 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3432 -2.4904 5.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3433 -3.2049 4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3434 -3.2049 3.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3435 -2.4904 3.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3436 1 2 1 0 0 0 0 | |
3437 2 3 1 0 0 0 0 | |
3438 3 4 2 0 0 0 0 | |
3439 3 5 1 0 0 0 0 | |
3440 5 6 2 0 0 0 0 | |
3441 6 7 1 0 0 0 0 | |
3442 6 8 1 0 0 0 0 | |
3443 8 9 1 0 0 0 0 | |
3444 9 10 1 0 0 0 0 | |
3445 9 11 2 0 0 0 0 | |
3446 11 12 1 0 0 0 0 | |
3447 5 12 1 0 0 0 0 | |
3448 12 13 1 0 0 0 0 | |
3449 13 14 1 0 0 0 0 | |
3450 14 15 2 0 0 0 0 | |
3451 15 16 1 0 0 0 0 | |
3452 16 17 2 0 0 0 0 | |
3453 17 18 1 0 0 0 0 | |
3454 13 18 2 0 0 0 0 | |
3455 17 19 1 0 0 0 0 | |
3456 19 20 1 0 0 0 0 | |
3457 19 21 2 0 0 0 0 | |
3458 11 22 1 0 0 0 0 | |
3459 22 23 2 0 0 0 0 | |
3460 22 24 1 0 0 0 0 | |
3461 24 25 1 0 0 0 0 | |
3462 25 26 1 0 0 0 0 | |
3463 26 27 1 0 0 0 0 | |
3464 27 28 1 0 0 0 0 | |
3465 27 29 1 0 0 0 0 | |
3466 29 30 1 0 0 0 0 | |
3467 30 31 1 0 0 0 0 | |
3468 31 32 2 0 0 0 0 | |
3469 32 33 1 0 0 0 0 | |
3470 33 34 2 0 0 0 0 | |
3471 34 35 1 0 0 0 0 | |
3472 30 35 2 0 0 0 0 | |
3473 M CHG 2 19 1 20 -1 | |
3474 M END | |
3475 > <Name> | |
3476 Nicardipine | |
3477 | |
3478 > <MolecularFormula> | |
3479 C26H29N3O6 | |
3480 | |
3481 > <MolecularWeight> | |
3482 479.52 | |
3483 | |
3484 > <ExactMass> | |
3485 479.2056 | |
3486 | |
3487 > <HeavyAtoms> | |
3488 35 | |
3489 | |
3490 > <Rings> | |
3491 3 | |
3492 | |
3493 > <AromaticRings> | |
3494 2 | |
3495 | |
3496 > <MolecularVolume> | |
3497 456.18 | |
3498 | |
3499 > <RotatableBonds> | |
3500 11 | |
3501 | |
3502 > <HydrogenBondDonors> | |
3503 1 | |
3504 | |
3505 > <HydrogenBondAcceptors> | |
3506 9 | |
3507 | |
3508 > <SLogP> | |
3509 4.25 | |
3510 | |
3511 > <SMR> | |
3512 131.10 | |
3513 | |
3514 > <TPSA> | |
3515 111.01 | |
3516 | |
3517 > <Fsp3Carbons> | |
3518 0.31 | |
3519 | |
3520 > <Sp3Carbons> | |
3521 8 | |
3522 | |
3523 > <MolecularComplexity> | |
3524 70 | |
3525 | |
3526 $$$$ | |
3527 Cinnarizine | |
3528 NPC 12051113412D | |
3529 | |
3530 28 31 0 0 0 0 999 V2000 | |
3531 -0.5103 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3532 0.2041 -2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3533 0.2041 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3534 0.9186 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3535 0.9186 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3536 1.6331 -4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3537 2.3475 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3538 2.3475 -3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3539 1.6331 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3540 -0.5103 -0.9134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3541 0.2041 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3542 0.2041 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3543 -0.5103 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3544 -1.2248 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3545 -1.2248 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3546 -0.5103 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3547 -1.2248 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3548 -1.2248 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3549 -1.9393 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3550 -2.6537 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3551 -2.6537 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3552 -1.9393 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3553 0.2041 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3554 0.9186 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3555 1.6331 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3556 1.6331 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3557 0.9186 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3558 0.2041 2.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3559 2 1 1 0 0 0 0 | |
3560 2 3 2 0 0 0 0 | |
3561 3 4 1 0 0 0 0 | |
3562 4 5 1 0 0 0 0 | |
3563 5 6 2 0 0 0 0 | |
3564 6 7 1 0 0 0 0 | |
3565 7 8 2 0 0 0 0 | |
3566 8 9 1 0 0 0 0 | |
3567 4 9 2 0 0 0 0 | |
3568 1 10 1 0 0 0 0 | |
3569 10 11 1 0 0 0 0 | |
3570 11 12 1 0 0 0 0 | |
3571 12 13 1 0 0 0 0 | |
3572 13 14 1 0 0 0 0 | |
3573 14 15 1 0 0 0 0 | |
3574 10 15 1 0 0 0 0 | |
3575 13 16 1 0 0 0 0 | |
3576 16 17 1 0 0 0 0 | |
3577 17 18 1 0 0 0 0 | |
3578 18 19 2 0 0 0 0 | |
3579 19 20 1 0 0 0 0 | |
3580 20 21 2 0 0 0 0 | |
3581 21 22 1 0 0 0 0 | |
3582 17 22 2 0 0 0 0 | |
3583 16 23 1 0 0 0 0 | |
3584 23 24 1 0 0 0 0 | |
3585 24 25 2 0 0 0 0 | |
3586 25 26 1 0 0 0 0 | |
3587 26 27 2 0 0 0 0 | |
3588 27 28 1 0 0 0 0 | |
3589 23 28 2 0 0 0 0 | |
3590 M END | |
3591 > <Name> | |
3592 Cinnarizine | |
3593 | |
3594 > <MolecularFormula> | |
3595 C26H28N2 | |
3596 | |
3597 > <MolecularWeight> | |
3598 368.51 | |
3599 | |
3600 > <ExactMass> | |
3601 368.2252 | |
3602 | |
3603 > <HeavyAtoms> | |
3604 28 | |
3605 | |
3606 > <Rings> | |
3607 4 | |
3608 | |
3609 > <AromaticRings> | |
3610 3 | |
3611 | |
3612 > <MolecularVolume> | |
3613 371.82 | |
3614 | |
3615 > <RotatableBonds> | |
3616 6 | |
3617 | |
3618 > <HydrogenBondDonors> | |
3619 0 | |
3620 | |
3621 > <HydrogenBondAcceptors> | |
3622 2 | |
3623 | |
3624 > <SLogP> | |
3625 6.53 | |
3626 | |
3627 > <SMR> | |
3628 120.67 | |
3629 | |
3630 > <TPSA> | |
3631 6.48 | |
3632 | |
3633 > <Fsp3Carbons> | |
3634 0.23 | |
3635 | |
3636 > <Sp3Carbons> | |
3637 6 | |
3638 | |
3639 > <MolecularComplexity> | |
3640 34 | |
3641 | |
3642 $$$$ | |
3643 Ambroxol | |
3644 NPC 12051113412D | |
3645 | |
3646 18 19 0 0 0 0 999 V2000 | |
3647 1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3648 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3649 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3650 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3651 2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3652 3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3653 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3654 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3655 5.0013 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3656 5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3657 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3658 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3659 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3660 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3661 1.4289 -4.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 | |
3662 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3663 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3664 0.0000 -2.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 | |
3665 1 2 1 0 0 0 0 | |
3666 2 3 2 0 0 0 0 | |
3667 3 4 1 0 0 0 0 | |
3668 4 5 1 0 0 0 0 | |
3669 6 5 1 1 0 0 0 | |
3670 6 7 1 0 0 0 0 | |
3671 7 8 1 0 0 0 0 | |
3672 8 9 1 0 0 0 0 | |
3673 9 10 1 6 0 0 0 | |
3674 9 11 1 0 0 0 0 | |
3675 11 12 1 0 0 0 0 | |
3676 6 12 1 0 0 0 0 | |
3677 3 13 1 0 0 0 0 | |
3678 13 14 2 0 0 0 0 | |
3679 14 15 1 0 0 0 0 | |
3680 14 16 1 0 0 0 0 | |
3681 16 17 2 0 0 0 0 | |
3682 2 17 1 0 0 0 0 | |
3683 17 18 1 0 0 0 0 | |
3684 M END | |
3685 > <Name> | |
3686 Ambroxol | |
3687 | |
3688 > <MolecularFormula> | |
3689 C13H18Br2N2O | |
3690 | |
3691 > <MolecularWeight> | |
3692 378.10 | |
3693 | |
3694 > <ExactMass> | |
3695 375.9786 | |
3696 | |
3697 > <HeavyAtoms> | |
3698 18 | |
3699 | |
3700 > <Rings> | |
3701 2 | |
3702 | |
3703 > <AromaticRings> | |
3704 1 | |
3705 | |
3706 > <MolecularVolume> | |
3707 259.27 | |
3708 | |
3709 > <RotatableBonds> | |
3710 3 | |
3711 | |
3712 > <HydrogenBondDonors> | |
3713 3 | |
3714 | |
3715 > <HydrogenBondAcceptors> | |
3716 3 | |
3717 | |
3718 > <SLogP> | |
3719 3.76 | |
3720 | |
3721 > <SMR> | |
3722 82.38 | |
3723 | |
3724 > <TPSA> | |
3725 58.28 | |
3726 | |
3727 > <Fsp3Carbons> | |
3728 0.54 | |
3729 | |
3730 > <Sp3Carbons> | |
3731 7 | |
3732 | |
3733 > <MolecularComplexity> | |
3734 51 | |
3735 | |
3736 $$$$ | |
3737 Medroxyprogesterone acetate | |
3738 NPC 12051113412D | |
3739 | |
3740 31 34 0 0 0 0 999 V2000 | |
3741 5.7739 -6.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3742 6.4805 -5.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3743 5.0776 -5.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3744 5.7739 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3745 6.5085 -4.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3746 7.2778 -6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3747 4.3502 -6.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3748 5.0776 -4.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3749 5.0637 -7.3840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3750 7.2986 -4.6861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3751 5.7843 -4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3752 6.5107 -4.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3753 7.7825 -5.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3754 4.3363 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3755 3.6435 -5.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3756 4.3413 -5.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3757 5.0737 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3758 7.4784 -3.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3759 8.2316 -4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3760 3.6435 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3761 2.9229 -6.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3762 7.0607 -3.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3763 8.2687 -3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3764 2.8985 -6.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3765 2.2684 -7.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3766 5.7843 -5.3406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3767 6.5113 -6.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3768 5.0185 -6.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3769 9.0310 -5.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3770 9.8345 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3771 9.0225 -5.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3772 1 4 1 0 0 0 0 | |
3773 2 5 1 0 0 0 0 | |
3774 2 6 1 0 0 0 0 | |
3775 3 7 1 0 0 0 0 | |
3776 3 8 1 0 0 0 0 | |
3777 4 9 1 0 0 0 0 | |
3778 5 10 1 0 0 0 0 | |
3779 5 11 1 0 0 0 0 | |
3780 5 12 1 1 0 0 0 | |
3781 6 13 1 0 0 0 0 | |
3782 7 14 1 0 0 0 0 | |
3783 7 15 1 0 0 0 0 | |
3784 7 16 1 1 0 0 0 | |
3785 9 17 1 6 0 0 0 | |
3786 10 18 1 1 0 0 0 | |
3787 10 19 1 6 0 0 0 | |
3788 14 20 2 0 0 0 0 | |
3789 15 21 1 0 0 0 0 | |
3790 18 22 1 0 0 0 0 | |
3791 18 23 2 0 0 0 0 | |
3792 20 24 1 0 0 0 0 | |
3793 24 25 2 0 0 0 0 | |
3794 8 11 1 0 0 0 0 | |
3795 9 14 1 0 0 0 0 | |
3796 10 13 1 0 0 0 0 | |
3797 21 24 1 0 0 0 0 | |
3798 1 26 1 1 0 0 0 | |
3799 2 27 1 6 0 0 0 | |
3800 3 28 1 6 0 0 0 | |
3801 19 29 1 0 0 0 0 | |
3802 1 2 1 0 0 0 0 | |
3803 29 30 1 0 0 0 0 | |
3804 1 3 1 0 0 0 0 | |
3805 29 31 2 0 0 0 0 | |
3806 M END | |
3807 > <Name> | |
3808 Medroxyprogesterone acetate | |
3809 | |
3810 > <MolecularFormula> | |
3811 C24H34O4 | |
3812 | |
3813 > <MolecularWeight> | |
3814 386.52 | |
3815 | |
3816 > <ExactMass> | |
3817 386.2457 | |
3818 | |
3819 > <HeavyAtoms> | |
3820 28 | |
3821 | |
3822 > <Rings> | |
3823 4 | |
3824 | |
3825 > <AromaticRings> | |
3826 0 | |
3827 | |
3828 > <MolecularVolume> | |
3829 398.92 | |
3830 | |
3831 > <RotatableBonds> | |
3832 3 | |
3833 | |
3834 > <HydrogenBondDonors> | |
3835 0 | |
3836 | |
3837 > <HydrogenBondAcceptors> | |
3838 4 | |
3839 | |
3840 > <SLogP> | |
3841 4.94 | |
3842 | |
3843 > <SMR> | |
3844 106.95 | |
3845 | |
3846 > <TPSA> | |
3847 60.44 | |
3848 | |
3849 > <Fsp3Carbons> | |
3850 0.79 | |
3851 | |
3852 > <Sp3Carbons> | |
3853 19 | |
3854 | |
3855 > <MolecularComplexity> | |
3856 38 | |
3857 | |
3858 $$$$ | |
3859 Fluocinonide | |
3860 NPC 12051113412D | |
3861 | |
3862 37 41 0 0 0 0 999 V2000 | |
3863 3.0380 -3.7694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3864 2.2976 -4.1787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3865 3.7813 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3866 3.9631 -3.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3867 3.0380 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3868 2.2976 -5.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3869 1.5815 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3870 2.2976 -3.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3871 3.7813 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3872 4.5290 -3.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3873 4.8127 -3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3874 1.5815 -5.4097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3875 0.8320 -4.1787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3876 5.1177 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3877 5.4886 -3.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3878 0.8320 -5.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3879 1.5815 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3880 0.2542 -3.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3881 0.0886 -5.4097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3882 0.8471 -5.7768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
3883 0.8320 -6.7007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3884 0.0886 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3885 -0.6276 -5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3886 0.1067 -4.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3887 0.8230 -7.4260 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
3888 -0.6276 -6.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3889 -1.3770 -5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3890 -1.3770 -6.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3891 -1.9368 -6.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3892 2.2976 -5.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3893 3.6616 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3894 2.4144 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3895 2.4073 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3896 1.7804 -1.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3897 1.7733 -0.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3898 1.1603 -1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3899 1.5747 -4.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3900 2 8 1 1 0 0 0 | |
3901 3 9 1 0 0 0 0 | |
3902 3 10 1 6 0 0 0 | |
3903 4 11 1 0 0 0 0 | |
3904 6 12 1 0 0 0 0 | |
3905 7 13 1 0 0 0 0 | |
3906 11 14 1 0 0 0 0 | |
3907 11 15 1 0 0 0 0 | |
3908 12 16 1 0 0 0 0 | |
3909 12 17 1 0 0 0 0 | |
3910 13 18 1 1 0 0 0 | |
3911 16 19 1 0 0 0 0 | |
3912 16 20 1 6 0 0 0 | |
3913 17 21 1 0 0 0 0 | |
3914 19 22 1 0 0 0 0 | |
3915 19 23 1 0 0 0 0 | |
3916 19 24 1 1 0 0 0 | |
3917 21 25 1 6 0 0 0 | |
3918 22 26 2 0 0 0 0 | |
3919 23 27 2 0 0 0 0 | |
3920 26 28 1 0 0 0 0 | |
3921 28 29 2 0 0 0 0 | |
3922 6 9 1 0 0 0 0 | |
3923 10 11 1 0 0 0 0 | |
3924 13 16 1 0 0 0 0 | |
3925 21 22 1 0 0 0 0 | |
3926 27 28 1 0 0 0 0 | |
3927 6 30 1 6 0 0 0 | |
3928 5 31 2 0 0 0 0 | |
3929 1 2 1 0 0 0 0 | |
3930 5 32 1 0 0 0 0 | |
3931 1 3 1 0 0 0 0 | |
3932 32 33 1 0 0 0 0 | |
3933 1 4 1 6 0 0 0 | |
3934 33 34 1 0 0 0 0 | |
3935 1 5 1 1 0 0 0 | |
3936 34 35 2 0 0 0 0 | |
3937 2 6 1 0 0 0 0 | |
3938 34 36 1 0 0 0 0 | |
3939 2 7 1 0 0 0 0 | |
3940 12 37 1 1 0 0 0 | |
3941 M END | |
3942 > <Name> | |
3943 Fluocinonide | |
3944 | |
3945 > <MolecularFormula> | |
3946 C26H32F2O7 | |
3947 | |
3948 > <MolecularWeight> | |
3949 494.52 | |
3950 | |
3951 > <ExactMass> | |
3952 494.2116 | |
3953 | |
3954 > <HeavyAtoms> | |
3955 35 | |
3956 | |
3957 > <Rings> | |
3958 5 | |
3959 | |
3960 > <AromaticRings> | |
3961 0 | |
3962 | |
3963 > <MolecularVolume> | |
3964 457.03 | |
3965 | |
3966 > <RotatableBonds> | |
3967 4 | |
3968 | |
3969 > <HydrogenBondDonors> | |
3970 1 | |
3971 | |
3972 > <HydrogenBondAcceptors> | |
3973 7 | |
3974 | |
3975 > <SLogP> | |
3976 4.94 | |
3977 | |
3978 > <SMR> | |
3979 121.99 | |
3980 | |
3981 > <TPSA> | |
3982 103.27 | |
3983 | |
3984 > <Fsp3Carbons> | |
3985 0.73 | |
3986 | |
3987 > <Sp3Carbons> | |
3988 19 | |
3989 | |
3990 > <MolecularComplexity> | |
3991 53 | |
3992 | |
3993 $$$$ | |
3994 Capecitabine | |
3995 NPC 12051113412D | |
3996 | |
3997 25 26 0 0 1 0 999 V2000 | |
3998 0.6297 -5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3999 0.0776 -5.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4000 0.3326 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4001 -0.2194 -3.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4002 0.0355 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4003 -0.5165 -2.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4004 -0.2616 -1.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4005 0.5454 -1.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4006 -0.8136 -1.0274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4007 -0.5587 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4008 0.2483 -0.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4009 0.5032 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4010 1.3102 0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4011 -0.0488 1.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4012 -0.8558 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4013 -1.1107 0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4014 -1.9177 0.1988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
4015 0.2061 2.1111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4016 0.9907 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4017 0.9907 3.1911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4018 1.6582 3.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4019 0.2061 3.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4020 -0.0488 4.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4021 -0.2788 2.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4022 -1.1038 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4023 1 2 1 0 0 0 0 | |
4024 2 3 1 0 0 0 0 | |
4025 3 4 1 0 0 0 0 | |
4026 4 5 1 0 0 0 0 | |
4027 5 6 1 0 0 0 0 | |
4028 6 7 1 0 0 0 0 | |
4029 7 8 2 0 0 0 0 | |
4030 7 9 1 0 0 0 0 | |
4031 9 10 1 0 0 0 0 | |
4032 10 11 2 0 0 0 0 | |
4033 11 12 1 0 0 0 0 | |
4034 12 13 2 0 0 0 0 | |
4035 12 14 1 0 0 0 0 | |
4036 14 15 1 0 0 0 0 | |
4037 15 16 2 0 0 0 0 | |
4038 10 16 1 0 0 0 0 | |
4039 16 17 1 0 0 0 0 | |
4040 14 18 1 0 0 0 0 | |
4041 18 19 1 1 0 0 0 | |
4042 19 20 1 0 0 0 0 | |
4043 20 21 1 1 0 0 0 | |
4044 20 22 1 0 0 0 0 | |
4045 22 23 1 6 0 0 0 | |
4046 22 24 1 0 0 0 0 | |
4047 18 24 1 0 0 0 0 | |
4048 24 25 1 6 0 0 0 | |
4049 M END | |
4050 > <Name> | |
4051 Capecitabine | |
4052 | |
4053 > <MolecularFormula> | |
4054 C15H22FN3O6 | |
4055 | |
4056 > <MolecularWeight> | |
4057 359.35 | |
4058 | |
4059 > <ExactMass> | |
4060 359.1493 | |
4061 | |
4062 > <HeavyAtoms> | |
4063 25 | |
4064 | |
4065 > <Rings> | |
4066 2 | |
4067 | |
4068 > <AromaticRings> | |
4069 1 | |
4070 | |
4071 > <MolecularVolume> | |
4072 313.69 | |
4073 | |
4074 > <RotatableBonds> | |
4075 8 | |
4076 | |
4077 > <HydrogenBondDonors> | |
4078 3 | |
4079 | |
4080 > <HydrogenBondAcceptors> | |
4081 9 | |
4082 | |
4083 > <SLogP> | |
4084 2.80 | |
4085 | |
4086 > <SMR> | |
4087 86.68 | |
4088 | |
4089 > <TPSA> | |
4090 124.98 | |
4091 | |
4092 > <Fsp3Carbons> | |
4093 0.67 | |
4094 | |
4095 > <Sp3Carbons> | |
4096 10 | |
4097 | |
4098 > <MolecularComplexity> | |
4099 82 | |
4100 | |
4101 $$$$ | |
4102 Alfaprostol | |
4103 NPC 12051113412D | |
4104 | |
4105 30 31 0 0 0 0 999 V2000 | |
4106 0.3826 -2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4107 0.1277 -3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4108 -0.6793 -3.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4109 0.6797 -4.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4110 -0.9342 -4.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4111 -2.8131 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4112 -3.2256 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4113 -4.0506 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4114 -4.4631 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4115 -4.0506 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4116 -3.2256 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4117 2.9940 0.6677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4118 2.9940 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4119 2.2094 1.7476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4120 1.7244 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4121 2.2094 0.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4122 0.8994 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4123 0.0744 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4124 -0.7506 1.0802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4125 3.6614 0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4126 1.9544 2.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4127 1.9544 -0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4128 2.5064 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4129 2.2515 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4130 1.4445 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4131 -1.5756 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4132 -1.9881 1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4133 -0.7506 0.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4134 -0.7506 1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4135 1.1896 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4136 16 12 1 0 0 0 0 | |
4137 13 14 1 0 0 0 0 | |
4138 6 7 1 0 0 0 0 | |
4139 6 11 1 0 0 0 0 | |
4140 17 18 3 0 0 0 0 | |
4141 17 15 1 1 0 0 0 | |
4142 7 8 1 0 0 0 0 | |
4143 19 18 1 0 0 0 0 | |
4144 8 9 1 0 0 0 0 | |
4145 12 20 1 6 0 0 0 | |
4146 9 10 1 0 0 0 0 | |
4147 14 21 1 6 0 0 0 | |
4148 10 11 1 0 0 0 0 | |
4149 16 22 1 6 0 0 0 | |
4150 12 13 1 0 0 0 0 | |
4151 22 23 1 0 0 0 0 | |
4152 2 3 1 0 0 0 0 | |
4153 23 24 2 0 0 0 0 | |
4154 1 2 1 0 0 0 0 | |
4155 24 25 1 0 0 0 0 | |
4156 2 4 2 0 0 0 0 | |
4157 19 26 1 0 0 0 0 | |
4158 26 27 1 0 0 0 0 | |
4159 27 6 1 0 0 0 0 | |
4160 3 5 1 0 0 0 0 | |
4161 19 28 1 1 0 0 0 | |
4162 14 15 1 0 0 0 0 | |
4163 19 29 1 0 0 0 0 | |
4164 15 16 1 0 0 0 0 | |
4165 25 30 1 0 0 0 0 | |
4166 30 1 1 0 0 0 0 | |
4167 M END | |
4168 > <Name> | |
4169 Alfaprostol | |
4170 | |
4171 > <MolecularFormula> | |
4172 C24H38O5 | |
4173 | |
4174 > <MolecularWeight> | |
4175 406.56 | |
4176 | |
4177 > <ExactMass> | |
4178 406.2719 | |
4179 | |
4180 > <HeavyAtoms> | |
4181 29 | |
4182 | |
4183 > <Rings> | |
4184 2 | |
4185 | |
4186 > <AromaticRings> | |
4187 0 | |
4188 | |
4189 > <MolecularVolume> | |
4190 432.43 | |
4191 | |
4192 > <RotatableBonds> | |
4193 10 | |
4194 | |
4195 > <HydrogenBondDonors> | |
4196 3 | |
4197 | |
4198 > <HydrogenBondAcceptors> | |
4199 5 | |
4200 | |
4201 > <SLogP> | |
4202 4.22 | |
4203 | |
4204 > <SMR> | |
4205 114.36 | |
4206 | |
4207 > <TPSA> | |
4208 86.99 | |
4209 | |
4210 > <Fsp3Carbons> | |
4211 0.79 | |
4212 | |
4213 > <Sp3Carbons> | |
4214 19 | |
4215 | |
4216 > <MolecularComplexity> | |
4217 43 | |
4218 | |
4219 $$$$ | |
4220 Carboprost | |
4221 NPC 12051113412D | |
4222 | |
4223 26 26 0 0 0 0 999 V2000 | |
4224 -2.1848 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4225 -2.1848 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4226 -2.9285 0.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4227 -1.4753 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4228 -2.9138 -0.5382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4229 -1.4606 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4230 -3.4472 0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4231 -3.1585 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4232 -0.7462 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4233 -3.1071 -1.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4234 -0.7462 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4235 0.1713 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4236 -0.0294 -0.7780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4237 0.8734 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4238 0.6801 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4239 -0.6801 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4240 0.6190 -1.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4241 1.5585 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4242 1.3823 -0.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4243 2.2557 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4244 2.0795 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4245 2.8894 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4246 2.7646 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4247 3.4741 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4248 2.8894 0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4249 3.4276 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4250 1 2 1 0 0 0 0 | |
4251 1 3 1 0 0 0 0 | |
4252 1 4 1 0 0 0 0 | |
4253 2 5 1 0 0 0 0 | |
4254 2 6 1 0 0 0 0 | |
4255 3 7 1 0 0 0 0 | |
4256 3 8 1 6 0 0 0 | |
4257 4 9 1 0 0 0 0 | |
4258 5 10 1 6 0 0 0 | |
4259 6 11 2 0 0 0 0 | |
4260 9 12 2 0 0 0 0 | |
4261 11 13 1 0 0 0 0 | |
4262 12 14 1 0 0 0 0 | |
4263 13 15 1 0 0 0 0 | |
4264 13 16 1 0 0 0 0 | |
4265 13 17 1 6 0 0 0 | |
4266 14 18 1 0 0 0 0 | |
4267 15 19 1 0 0 0 0 | |
4268 18 20 1 0 0 0 0 | |
4269 19 21 1 0 0 0 0 | |
4270 20 22 1 0 0 0 0 | |
4271 21 23 1 0 0 0 0 | |
4272 22 24 1 0 0 0 0 | |
4273 22 25 2 0 0 0 0 | |
4274 23 26 1 0 0 0 0 | |
4275 5 7 1 0 0 0 0 | |
4276 M END | |
4277 > <Name> | |
4278 Carboprost | |
4279 | |
4280 > <MolecularFormula> | |
4281 C21H36O5 | |
4282 | |
4283 > <MolecularWeight> | |
4284 368.51 | |
4285 | |
4286 > <ExactMass> | |
4287 368.2563 | |
4288 | |
4289 > <HeavyAtoms> | |
4290 26 | |
4291 | |
4292 > <Rings> | |
4293 1 | |
4294 | |
4295 > <AromaticRings> | |
4296 0 | |
4297 | |
4298 > <MolecularVolume> | |
4299 395.53 | |
4300 | |
4301 > <RotatableBonds> | |
4302 12 | |
4303 | |
4304 > <HydrogenBondDonors> | |
4305 4 | |
4306 | |
4307 > <HydrogenBondAcceptors> | |
4308 5 | |
4309 | |
4310 > <SLogP> | |
4311 4.29 | |
4312 | |
4313 > <SMR> | |
4314 104.30 | |
4315 | |
4316 > <TPSA> | |
4317 97.99 | |
4318 | |
4319 > <Fsp3Carbons> | |
4320 0.76 | |
4321 | |
4322 > <Sp3Carbons> | |
4323 16 | |
4324 | |
4325 > <MolecularComplexity> | |
4326 40 | |
4327 | |
4328 $$$$ | |
4329 Silodosin | |
4330 NPC 12051113412D | |
4331 | |
4332 35 37 0 0 1 0 999 V2000 | |
4333 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4334 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4335 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4336 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4337 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4338 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4339 -2.3149 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4340 -3.1354 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4341 -3.4710 -3.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4342 -4.2780 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4343 -4.8300 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4344 -5.6370 -3.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4345 -6.1890 -3.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4346 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4347 -2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4348 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4349 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4350 -3.5724 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4351 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4352 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4353 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4354 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4355 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4356 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4357 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4358 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4359 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4360 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4361 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4362 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4363 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4364 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4365 6.4302 -2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
4366 6.1283 -3.1895 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
4367 5.3033 -1.7605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
4368 2 1 1 6 0 0 0 | |
4369 2 3 1 0 0 0 0 | |
4370 3 4 1 0 0 0 0 | |
4371 4 5 2 0 0 0 0 | |
4372 5 6 1 0 0 0 0 | |
4373 6 7 1 0 0 0 0 | |
4374 7 8 1 0 0 0 0 | |
4375 8 9 1 0 0 0 0 | |
4376 9 10 1 0 0 0 0 | |
4377 10 11 1 0 0 0 0 | |
4378 11 12 1 0 0 0 0 | |
4379 12 13 1 0 0 0 0 | |
4380 9 14 1 0 0 0 0 | |
4381 6 14 2 0 0 0 0 | |
4382 14 15 1 0 0 0 0 | |
4383 15 16 2 0 0 0 0 | |
4384 4 16 1 0 0 0 0 | |
4385 15 17 1 0 0 0 0 | |
4386 17 18 1 0 0 0 0 | |
4387 17 19 2 0 0 0 0 | |
4388 2 20 1 0 0 0 0 | |
4389 20 21 1 0 0 0 0 | |
4390 21 22 1 0 0 0 0 | |
4391 22 23 1 0 0 0 0 | |
4392 23 24 1 0 0 0 0 | |
4393 24 25 2 0 0 0 0 | |
4394 25 26 1 0 0 0 0 | |
4395 26 27 2 0 0 0 0 | |
4396 27 28 1 0 0 0 0 | |
4397 28 29 2 0 0 0 0 | |
4398 24 29 1 0 0 0 0 | |
4399 29 30 1 0 0 0 0 | |
4400 30 31 1 0 0 0 0 | |
4401 31 32 1 0 0 0 0 | |
4402 32 33 1 0 0 0 0 | |
4403 32 34 1 0 0 0 0 | |
4404 32 35 1 0 0 0 0 | |
4405 M END | |
4406 > <Name> | |
4407 Silodosin | |
4408 | |
4409 > <MolecularFormula> | |
4410 C25H32F3N3O4 | |
4411 | |
4412 > <MolecularWeight> | |
4413 495.53 | |
4414 | |
4415 > <ExactMass> | |
4416 495.2345 | |
4417 | |
4418 > <HeavyAtoms> | |
4419 35 | |
4420 | |
4421 > <Rings> | |
4422 3 | |
4423 | |
4424 > <AromaticRings> | |
4425 2 | |
4426 | |
4427 > <MolecularVolume> | |
4428 450.07 | |
4429 | |
4430 > <RotatableBonds> | |
4431 14 | |
4432 | |
4433 > <HydrogenBondDonors> | |
4434 3 | |
4435 | |
4436 > <HydrogenBondAcceptors> | |
4437 7 | |
4438 | |
4439 > <SLogP> | |
4440 5.35 | |
4441 | |
4442 > <SMR> | |
4443 131.20 | |
4444 | |
4445 > <TPSA> | |
4446 97.05 | |
4447 | |
4448 > <Fsp3Carbons> | |
4449 0.48 | |
4450 | |
4451 > <Sp3Carbons> | |
4452 12 | |
4453 | |
4454 > <MolecularComplexity> | |
4455 76 | |
4456 | |
4457 $$$$ | |
4458 Ethylmorphine | |
4459 NPC 12051113412D | |
4460 | |
4461 23 27 0 0 1 0 999 V2000 | |
4462 -2.1620 2.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4463 -1.8727 2.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4464 -1.1179 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4465 -0.7260 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4466 -1.4330 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4467 -1.3878 -0.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4468 -0.6406 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4469 -0.5065 -1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4470 0.2658 -1.6450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4471 0.8901 -1.1094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4472 1.6837 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4473 2.2805 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4474 2.0753 0.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4475 2.6554 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4476 1.2652 0.2770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4477 0.8275 1.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4478 0.0100 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4479 0.0100 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4480 0.7146 -0.3147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4481 -0.1672 -0.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4482 -0.7659 -0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4483 -0.5422 -1.6912 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
4484 -1.3563 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4485 1 2 1 0 0 0 0 | |
4486 2 3 1 0 0 0 0 | |
4487 3 4 1 0 0 0 0 | |
4488 4 5 1 0 0 0 0 | |
4489 5 6 2 0 0 0 0 | |
4490 6 7 1 0 0 0 0 | |
4491 7 8 1 0 0 0 0 | |
4492 8 9 1 0 0 0 0 | |
4493 9 10 1 0 0 0 0 | |
4494 10 11 1 1 0 0 0 | |
4495 11 12 2 0 0 0 0 | |
4496 12 13 1 0 0 0 0 | |
4497 13 14 1 6 0 0 0 | |
4498 13 15 1 0 0 0 0 | |
4499 15 16 1 6 0 0 0 | |
4500 16 17 1 0 0 0 0 | |
4501 4 17 2 0 0 0 0 | |
4502 17 18 1 0 0 0 0 | |
4503 7 18 2 0 0 0 0 | |
4504 19 18 1 6 0 0 0 | |
4505 10 19 1 0 0 0 0 | |
4506 15 19 1 0 0 0 0 | |
4507 19 20 1 0 0 0 0 | |
4508 20 21 1 0 0 0 0 | |
4509 21 22 1 0 0 0 0 | |
4510 9 22 1 6 0 0 0 | |
4511 22 23 1 0 0 0 0 | |
4512 M END | |
4513 > <Name> | |
4514 Ethylmorphine | |
4515 | |
4516 > <MolecularFormula> | |
4517 C19H23NO3 | |
4518 | |
4519 > <MolecularWeight> | |
4520 313.39 | |
4521 | |
4522 > <ExactMass> | |
4523 313.1678 | |
4524 | |
4525 > <HeavyAtoms> | |
4526 23 | |
4527 | |
4528 > <Rings> | |
4529 5 | |
4530 | |
4531 > <AromaticRings> | |
4532 1 | |
4533 | |
4534 > <MolecularVolume> | |
4535 291.37 | |
4536 | |
4537 > <RotatableBonds> | |
4538 2 | |
4539 | |
4540 > <HydrogenBondDonors> | |
4541 1 | |
4542 | |
4543 > <HydrogenBondAcceptors> | |
4544 4 | |
4545 | |
4546 > <SLogP> | |
4547 3.32 | |
4548 | |
4549 > <SMR> | |
4550 89.60 | |
4551 | |
4552 > <TPSA> | |
4553 44.00 | |
4554 | |
4555 > <Fsp3Carbons> | |
4556 0.58 | |
4557 | |
4558 > <Sp3Carbons> | |
4559 11 | |
4560 | |
4561 > <MolecularComplexity> | |
4562 62 | |
4563 | |
4564 $$$$ | |
4565 Cefminox | |
4566 NPC 12051113412D | |
4567 | |
4568 33 35 0 0 1 0 999 V2000 | |
4569 -1.4289 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4570 -0.7145 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4571 0.0000 -2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4572 0.4125 -1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4573 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4574 -0.8250 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4575 0.4125 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4576 1.2375 -0.1105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4577 1.6500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4578 2.4750 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4579 2.8875 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4580 2.8875 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4581 3.7125 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4582 2.4750 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4583 0.7145 -2.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4584 1.5395 -2.6664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4585 1.9520 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4586 1.5395 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4587 1.9520 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4588 2.7770 -4.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4589 3.1895 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4590 4.0100 -5.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4591 4.1815 -6.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4592 3.4670 -6.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4593 2.8539 -6.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4594 2.0469 -6.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4595 0.7145 -4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4596 0.3020 -3.3809 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
4597 -0.4125 -2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4598 -1.2094 -3.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4599 0.3020 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4600 -0.5230 -4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4601 0.7145 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4602 1 2 1 0 0 0 0 | |
4603 3 2 1 6 0 0 0 | |
4604 3 4 1 1 0 0 0 | |
4605 4 5 1 0 0 0 0 | |
4606 5 6 2 0 0 0 0 | |
4607 5 7 1 0 0 0 0 | |
4608 7 8 1 0 0 0 0 | |
4609 8 9 1 0 0 0 0 | |
4610 9 10 1 0 0 0 0 | |
4611 10 11 1 1 0 0 0 | |
4612 10 12 1 0 0 0 0 | |
4613 12 13 1 0 0 0 0 | |
4614 12 14 2 0 0 0 0 | |
4615 3 15 1 0 0 0 0 | |
4616 15 16 1 0 0 0 0 | |
4617 16 17 1 0 0 0 0 | |
4618 17 18 1 0 0 0 0 | |
4619 18 19 1 0 0 0 0 | |
4620 19 20 1 0 0 0 0 | |
4621 20 21 1 0 0 0 0 | |
4622 21 22 2 0 0 0 0 | |
4623 22 23 1 0 0 0 0 | |
4624 23 24 2 0 0 0 0 | |
4625 24 25 1 0 0 0 0 | |
4626 21 25 1 0 0 0 0 | |
4627 25 26 1 0 0 0 0 | |
4628 18 27 2 0 0 0 0 | |
4629 27 28 1 0 0 0 0 | |
4630 15 28 1 1 0 0 0 | |
4631 28 29 1 0 0 0 0 | |
4632 3 29 1 0 0 0 0 | |
4633 29 30 2 0 0 0 0 | |
4634 27 31 1 0 0 0 0 | |
4635 31 32 1 0 0 0 0 | |
4636 31 33 2 0 0 0 0 | |
4637 M END | |
4638 > <Name> | |
4639 Cefminox | |
4640 | |
4641 > <MolecularFormula> | |
4642 C16H21N7O7S3 | |
4643 | |
4644 > <MolecularWeight> | |
4645 519.58 | |
4646 | |
4647 > <ExactMass> | |
4648 519.0665 | |
4649 | |
4650 > <HeavyAtoms> | |
4651 33 | |
4652 | |
4653 > <Rings> | |
4654 3 | |
4655 | |
4656 > <AromaticRings> | |
4657 1 | |
4658 | |
4659 > <MolecularVolume> | |
4660 412.96 | |
4661 | |
4662 > <RotatableBonds> | |
4663 11 | |
4664 | |
4665 > <HydrogenBondDonors> | |
4666 4 | |
4667 | |
4668 > <HydrogenBondAcceptors> | |
4669 14 | |
4670 | |
4671 > <SLogP> | |
4672 0.16 | |
4673 | |
4674 > <SMR> | |
4675 121.59 | |
4676 | |
4677 > <TPSA> | |
4678 202.86 | |
4679 | |
4680 > <Fsp3Carbons> | |
4681 0.56 | |
4682 | |
4683 > <Sp3Carbons> | |
4684 9 | |
4685 | |
4686 > <MolecularComplexity> | |
4687 84 | |
4688 | |
4689 $$$$ | |
4690 Zabicipril | |
4691 NPC 12051113412D | |
4692 | |
4693 33 35 0 0 0 0 999 V2000 | |
4694 -2.6044 -1.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4695 -2.6044 -2.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4696 -1.8923 -2.8795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4697 -1.1802 -2.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4698 -1.1802 -1.6460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4699 -1.8923 -1.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4700 -2.3127 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4701 -1.4876 -1.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4702 -0.4708 -1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4703 -0.4750 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4704 0.2417 -1.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4705 0.1542 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4706 0.8668 -2.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4707 1.5793 -2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4708 0.1500 -3.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4709 0.8626 -1.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4710 1.5751 -1.2251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4711 2.2877 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4712 3.0003 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4713 3.7128 -1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4714 3.7090 -2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4715 4.4208 -2.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4716 5.1354 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4717 5.1337 -1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4718 4.4214 -1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4719 1.5709 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4720 0.8543 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4721 2.2835 0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4722 2.9961 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4723 3.7086 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4724 -1.8923 -3.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4725 -1.8923 -0.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4726 1.4502 -1.8835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4727 3 7 1 0 0 0 0 | |
4728 12 15 2 0 0 0 0 | |
4729 1 2 1 0 0 0 0 | |
4730 13 16 1 0 0 0 0 | |
4731 6 8 1 0 0 0 0 | |
4732 16 17 1 0 0 0 0 | |
4733 7 8 1 0 0 0 0 | |
4734 17 18 1 0 0 0 0 | |
4735 1 6 1 0 0 0 0 | |
4736 18 19 1 0 0 0 0 | |
4737 5 9 1 1 0 0 0 | |
4738 19 20 1 0 0 0 0 | |
4739 2 3 1 0 0 0 0 | |
4740 20 21 2 0 0 0 0 | |
4741 9 10 2 0 0 0 0 | |
4742 21 22 1 0 0 0 0 | |
4743 3 4 1 0 0 0 0 | |
4744 22 23 2 0 0 0 0 | |
4745 9 11 1 0 0 0 0 | |
4746 23 24 1 0 0 0 0 | |
4747 4 5 1 0 0 0 0 | |
4748 24 25 2 0 0 0 0 | |
4749 25 20 1 0 0 0 0 | |
4750 4 12 1 0 0 0 0 | |
4751 17 26 1 1 0 0 0 | |
4752 5 6 1 0 0 0 0 | |
4753 26 27 2 0 0 0 0 | |
4754 12 13 1 0 0 0 0 | |
4755 26 28 1 0 0 0 0 | |
4756 28 29 1 0 0 0 0 | |
4757 13 14 1 1 0 0 0 | |
4758 29 30 1 0 0 0 0 | |
4759 3 31 1 1 0 0 0 | |
4760 6 32 1 6 0 0 0 | |
4761 13 33 1 6 0 0 0 | |
4762 M END | |
4763 > <Name> | |
4764 Zabicipril | |
4765 | |
4766 > <MolecularFormula> | |
4767 C23H32N2O5 | |
4768 | |
4769 > <MolecularWeight> | |
4770 416.51 | |
4771 | |
4772 > <ExactMass> | |
4773 416.2311 | |
4774 | |
4775 > <HeavyAtoms> | |
4776 30 | |
4777 | |
4778 > <Rings> | |
4779 4 | |
4780 | |
4781 > <AromaticRings> | |
4782 1 | |
4783 | |
4784 > <MolecularVolume> | |
4785 404.79 | |
4786 | |
4787 > <RotatableBonds> | |
4788 10 | |
4789 | |
4790 > <HydrogenBondDonors> | |
4791 2 | |
4792 | |
4793 > <HydrogenBondAcceptors> | |
4794 7 | |
4795 | |
4796 > <SLogP> | |
4797 3.81 | |
4798 | |
4799 > <SMR> | |
4800 114.34 | |
4801 | |
4802 > <TPSA> | |
4803 95.94 | |
4804 | |
4805 > <Fsp3Carbons> | |
4806 0.61 | |
4807 | |
4808 > <Sp3Carbons> | |
4809 14 | |
4810 | |
4811 > <MolecularComplexity> | |
4812 58 | |
4813 | |
4814 $$$$ | |
4815 Riboflavin phosphate | |
4816 NPC 12051113412D | |
4817 | |
4818 31 33 0 0 1 0 999 V2000 | |
4819 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4820 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4821 -4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4822 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4823 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4824 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4825 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4826 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4827 -2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4828 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4829 -0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4830 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4831 0.0000 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4832 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4833 0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4834 0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4835 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4836 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4837 2.8579 -0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
4838 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4839 3.2704 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4840 2.4454 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4841 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4842 -1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4843 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4844 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4845 -2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4846 -2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4847 -3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4848 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4849 -3.5724 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4850 1 2 1 0 0 0 0 | |
4851 2 3 2 0 0 0 0 | |
4852 3 4 1 0 0 0 0 | |
4853 4 5 2 0 0 0 0 | |
4854 5 6 1 0 0 0 0 | |
4855 6 7 2 0 0 0 0 | |
4856 2 7 1 0 0 0 0 | |
4857 7 8 1 0 0 0 0 | |
4858 5 9 1 0 0 0 0 | |
4859 9 10 1 0 0 0 0 | |
4860 10 11 1 0 0 0 0 | |
4861 11 12 1 1 0 0 0 | |
4862 11 13 1 0 0 0 0 | |
4863 13 14 1 6 0 0 0 | |
4864 13 15 1 0 0 0 0 | |
4865 15 16 1 1 0 0 0 | |
4866 15 17 1 0 0 0 0 | |
4867 17 18 1 0 0 0 0 | |
4868 18 19 1 0 0 0 0 | |
4869 19 20 1 0 0 0 0 | |
4870 19 21 1 0 0 0 0 | |
4871 19 22 2 0 0 0 0 | |
4872 9 23 1 0 0 0 0 | |
4873 23 24 2 0 0 0 0 | |
4874 24 25 1 0 0 0 0 | |
4875 25 26 2 0 0 0 0 | |
4876 25 27 1 0 0 0 0 | |
4877 27 28 1 0 0 0 0 | |
4878 28 29 2 0 0 0 0 | |
4879 28 30 1 0 0 0 0 | |
4880 23 30 1 0 0 0 0 | |
4881 30 31 2 0 0 0 0 | |
4882 4 31 1 0 0 0 0 | |
4883 M END | |
4884 > <Name> | |
4885 Riboflavin phosphate | |
4886 | |
4887 > <MolecularFormula> | |
4888 C17H21N4O9P | |
4889 | |
4890 > <MolecularWeight> | |
4891 456.34 | |
4892 | |
4893 > <ExactMass> | |
4894 456.1046 | |
4895 | |
4896 > <HeavyAtoms> | |
4897 31 | |
4898 | |
4899 > <Rings> | |
4900 3 | |
4901 | |
4902 > <AromaticRings> | |
4903 3 | |
4904 | |
4905 > <MolecularVolume> | |
4906 357.34 | |
4907 | |
4908 > <RotatableBonds> | |
4909 7 | |
4910 | |
4911 > <HydrogenBondDonors> | |
4912 6 | |
4913 | |
4914 > <HydrogenBondAcceptors> | |
4915 13 | |
4916 | |
4917 > <SLogP> | |
4918 1.57 | |
4919 | |
4920 > <SMR> | |
4921 109.31 | |
4922 | |
4923 > <TPSA> | |
4924 208.09 | |
4925 | |
4926 > <Fsp3Carbons> | |
4927 0.41 | |
4928 | |
4929 > <Sp3Carbons> | |
4930 7 | |
4931 | |
4932 > <MolecularComplexity> | |
4933 80 | |
4934 | |
4935 $$$$ | |
4936 Nizatidine | |
4937 NPC 12051113412D | |
4938 | |
4939 21 21 0 0 0 0 999 V2000 | |
4940 1.7344 -4.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4941 2.4489 -4.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4942 2.4489 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4943 3.1634 -2.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4944 3.8779 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4945 4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4946 5.3068 -3.3644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4947 6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4948 6.7357 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4949 7.4894 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4950 8.0414 -3.6419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4951 7.6289 -4.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4952 7.9645 -5.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4953 8.7850 -5.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4954 9.1205 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4955 9.2699 -4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4956 6.8220 -4.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4957 1.7344 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4958 1.0200 -3.3644 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
4959 0.3055 -2.9519 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
4960 1.0200 -4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4961 1 2 1 0 0 0 0 | |
4962 2 3 1 0 0 0 0 | |
4963 3 4 1 0 0 0 0 | |
4964 4 5 1 0 0 0 0 | |
4965 5 6 1 0 0 0 0 | |
4966 6 7 1 0 0 0 0 | |
4967 7 8 1 0 0 0 0 | |
4968 8 9 1 0 0 0 0 | |
4969 9 10 2 0 0 0 0 | |
4970 10 11 1 0 0 0 0 | |
4971 11 12 1 0 0 0 0 | |
4972 12 13 1 0 0 0 0 | |
4973 13 14 1 0 0 0 0 | |
4974 14 15 1 0 0 0 0 | |
4975 14 16 1 0 0 0 0 | |
4976 12 17 2 0 0 0 0 | |
4977 9 17 1 0 0 0 0 | |
4978 3 18 2 0 0 0 0 | |
4979 18 19 1 0 0 0 0 | |
4980 19 20 1 0 0 0 0 | |
4981 19 21 2 0 0 0 0 | |
4982 M CHG 2 19 1 20 -1 | |
4983 M END | |
4984 > <Name> | |
4985 Nizatidine | |
4986 | |
4987 > <MolecularFormula> | |
4988 C12H21N5O2S2 | |
4989 | |
4990 > <MolecularWeight> | |
4991 331.46 | |
4992 | |
4993 > <ExactMass> | |
4994 331.1137 | |
4995 | |
4996 > <HeavyAtoms> | |
4997 21 | |
4998 | |
4999 > <Rings> | |
5000 1 | |
5001 | |
5002 > <AromaticRings> | |
5003 1 | |
5004 | |
5005 > <MolecularVolume> | |
5006 291.94 | |
5007 | |
5008 > <RotatableBonds> | |
5009 10 | |
5010 | |
5011 > <HydrogenBondDonors> | |
5012 2 | |
5013 | |
5014 > <HydrogenBondAcceptors> | |
5015 7 | |
5016 | |
5017 > <SLogP> | |
5018 1.89 | |
5019 | |
5020 > <SMR> | |
5021 88.79 | |
5022 | |
5023 > <TPSA> | |
5024 83.33 | |
5025 | |
5026 > <Fsp3Carbons> | |
5027 0.58 | |
5028 | |
5029 > <Sp3Carbons> | |
5030 7 | |
5031 | |
5032 > <MolecularComplexity> | |
5033 69 | |
5034 | |
5035 $$$$ | |
5036 Furostilbestrol | |
5037 NPC 12051113412D | |
5038 | |
5039 34 37 0 0 0 0 999 V2000 | |
5040 7.5876 -4.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5041 8.0698 -5.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5042 3.8221 -4.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5043 11.8353 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5044 3.0012 -4.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5045 12.6561 -5.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5046 4.3043 -4.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5047 11.3531 -4.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5048 8.8906 -5.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5049 6.7668 -4.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5050 2.5859 -5.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5051 13.0715 -4.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5052 13.2057 -6.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5053 2.4517 -3.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5054 4.1606 -3.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5055 11.4967 -6.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5056 13.8778 -5.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5057 1.7796 -4.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5058 1.6967 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5059 13.9607 -5.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5060 6.4282 -5.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5061 6.2845 -4.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5062 9.2292 -4.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5063 9.3729 -5.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5064 10.5323 -5.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5065 5.1251 -4.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5066 5.6073 -5.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5067 10.1937 -5.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5068 10.0500 -4.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5069 5.4637 -4.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5070 7.7312 -6.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5071 7.9262 -3.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5072 8.2134 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5073 8.7470 -3.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5074 2 1 2 0 0 0 0 | |
5075 3 7 1 0 0 0 0 | |
5076 4 8 1 0 0 0 0 | |
5077 5 3 1 0 0 0 0 | |
5078 6 4 1 0 0 0 0 | |
5079 7 26 1 0 0 0 0 | |
5080 8 25 1 0 0 0 0 | |
5081 9 2 1 0 0 0 0 | |
5082 11 5 1 0 0 0 0 | |
5083 12 6 1 0 0 0 0 | |
5084 13 6 2 0 0 0 0 | |
5085 14 5 2 0 0 0 0 | |
5086 15 3 2 0 0 0 0 | |
5087 16 4 2 0 0 0 0 | |
5088 17 12 1 0 0 0 0 | |
5089 18 11 1 0 0 0 0 | |
5090 19 14 1 0 0 0 0 | |
5091 20 13 1 0 0 0 0 | |
5092 21 10 1 0 0 0 0 | |
5093 22 10 2 0 0 0 0 | |
5094 23 9 2 0 0 0 0 | |
5095 24 9 1 0 0 0 0 | |
5096 25 28 1 0 0 0 0 | |
5097 26 27 1 0 0 0 0 | |
5098 27 21 2 0 0 0 0 | |
5099 28 24 2 0 0 0 0 | |
5100 29 23 1 0 0 0 0 | |
5101 30 22 1 0 0 0 0 | |
5102 31 2 1 0 0 0 0 | |
5103 32 1 1 0 0 0 0 | |
5104 33 31 1 0 0 0 0 | |
5105 34 32 1 0 0 0 0 | |
5106 30 26 2 0 0 0 0 | |
5107 25 29 2 0 0 0 0 | |
5108 18 19 2 0 0 0 0 | |
5109 17 20 2 0 0 0 0 | |
5110 10 1 1 0 0 0 0 | |
5111 M END | |
5112 > <Name> | |
5113 Furostilbestrol | |
5114 | |
5115 > <MolecularFormula> | |
5116 C28H24O6 | |
5117 | |
5118 > <MolecularWeight> | |
5119 456.49 | |
5120 | |
5121 > <ExactMass> | |
5122 456.1573 | |
5123 | |
5124 > <HeavyAtoms> | |
5125 34 | |
5126 | |
5127 > <Rings> | |
5128 4 | |
5129 | |
5130 > <AromaticRings> | |
5131 4 | |
5132 | |
5133 > <MolecularVolume> | |
5134 418.34 | |
5135 | |
5136 > <RotatableBonds> | |
5137 10 | |
5138 | |
5139 > <HydrogenBondDonors> | |
5140 0 | |
5141 | |
5142 > <HydrogenBondAcceptors> | |
5143 6 | |
5144 | |
5145 > <SLogP> | |
5146 7.04 | |
5147 | |
5148 > <SMR> | |
5149 127.61 | |
5150 | |
5151 > <TPSA> | |
5152 78.88 | |
5153 | |
5154 > <Fsp3Carbons> | |
5155 0.14 | |
5156 | |
5157 > <Sp3Carbons> | |
5158 4 | |
5159 | |
5160 > <MolecularComplexity> | |
5161 40 | |
5162 | |
5163 $$$$ | |
5164 Cetotiamine | |
5165 NPC 12051113412D | |
5166 | |
5167 29 29 0 0 0 0 999 V2000 | |
5168 1.9463 -5.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5169 1.9463 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5170 1.2318 -3.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5171 1.2318 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5172 1.9463 -2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5173 0.5174 -2.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5174 0.5174 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5175 -0.1971 -1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5176 -0.1971 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5177 0.5174 -0.0996 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
5178 1.2318 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5179 1.2318 -1.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5180 1.9463 -0.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5181 2.6608 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5182 3.3753 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5183 -0.9116 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5184 -1.6260 -0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5185 -0.9116 0.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5186 -1.6260 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5187 -1.6260 1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5188 -0.9116 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5189 -0.9116 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5190 -1.6260 3.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5191 -1.6260 4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5192 -2.3405 3.2004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5193 -2.3405 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5194 -3.0550 1.9629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5195 -0.1971 1.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5196 -0.1971 1.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5197 1 2 1 0 0 0 0 | |
5198 2 3 1 0 0 0 0 | |
5199 3 4 1 0 0 0 0 | |
5200 4 5 2 0 0 0 0 | |
5201 4 6 1 0 0 0 0 | |
5202 6 7 1 0 0 0 0 | |
5203 7 8 1 0 0 0 0 | |
5204 8 9 1 0 0 0 0 | |
5205 9 10 1 0 0 0 0 | |
5206 10 11 1 0 0 0 0 | |
5207 11 12 2 0 0 0 0 | |
5208 11 13 1 0 0 0 0 | |
5209 13 14 1 0 0 0 0 | |
5210 14 15 1 0 0 0 0 | |
5211 9 16 2 0 0 0 0 | |
5212 16 17 1 0 0 0 0 | |
5213 16 18 1 0 0 0 0 | |
5214 18 19 1 0 0 0 0 | |
5215 19 20 1 0 0 0 0 | |
5216 20 21 1 0 0 0 0 | |
5217 21 22 2 0 0 0 0 | |
5218 22 23 1 0 0 0 0 | |
5219 23 24 1 0 0 0 0 | |
5220 23 25 2 0 0 0 0 | |
5221 25 26 1 0 0 0 0 | |
5222 20 26 2 0 0 0 0 | |
5223 26 27 1 0 0 0 0 | |
5224 18 28 1 0 0 0 0 | |
5225 28 29 2 0 0 0 0 | |
5226 M END | |
5227 > <Name> | |
5228 Cetotiamine | |
5229 | |
5230 > <MolecularFormula> | |
5231 C18H26N4O6S | |
5232 | |
5233 > <MolecularWeight> | |
5234 426.49 | |
5235 | |
5236 > <ExactMass> | |
5237 426.1573 | |
5238 | |
5239 > <HeavyAtoms> | |
5240 29 | |
5241 | |
5242 > <Rings> | |
5243 1 | |
5244 | |
5245 > <AromaticRings> | |
5246 1 | |
5247 | |
5248 > <MolecularVolume> | |
5249 393.47 | |
5250 | |
5251 > <RotatableBonds> | |
5252 13 | |
5253 | |
5254 > <HydrogenBondDonors> | |
5255 1 | |
5256 | |
5257 > <HydrogenBondAcceptors> | |
5258 10 | |
5259 | |
5260 > <SLogP> | |
5261 3.86 | |
5262 | |
5263 > <SMR> | |
5264 109.16 | |
5265 | |
5266 > <TPSA> | |
5267 133.94 | |
5268 | |
5269 > <Fsp3Carbons> | |
5270 0.50 | |
5271 | |
5272 > <Sp3Carbons> | |
5273 9 | |
5274 | |
5275 > <MolecularComplexity> | |
5276 66 | |
5277 | |
5278 $$$$ | |
5279 Robenidine | |
5280 NPC 12051113412D | |
5281 | |
5282 22 23 0 0 0 0 999 V2000 | |
5283 -2.8361 -0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5284 -3.5772 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5285 -2.8030 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5286 -2.1774 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5287 -4.2691 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5288 -3.5110 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5289 -1.3634 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5290 -4.2360 0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5291 -0.7047 -0.7212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5292 -4.9075 0.9761 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
5293 0.0199 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5294 0.7477 -0.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5295 0.0199 0.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5296 1.4363 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5297 2.1343 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5298 2.7997 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5299 2.8163 0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5300 3.5110 -0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5301 3.5309 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5302 4.2458 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5303 4.2161 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5304 4.8976 0.9331 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
5305 1 2 2 0 0 0 0 | |
5306 1 3 1 0 0 0 0 | |
5307 1 4 1 0 0 0 0 | |
5308 2 5 1 0 0 0 0 | |
5309 3 6 2 0 0 0 0 | |
5310 4 7 2 0 0 0 0 | |
5311 5 8 2 0 0 0 0 | |
5312 7 9 1 0 0 0 0 | |
5313 8 10 1 0 0 0 0 | |
5314 9 11 1 0 0 0 0 | |
5315 11 12 1 0 0 0 0 | |
5316 11 13 2 0 0 0 0 | |
5317 12 14 1 0 0 0 0 | |
5318 14 15 2 0 0 0 0 | |
5319 15 16 1 0 0 0 0 | |
5320 16 17 1 0 0 0 0 | |
5321 16 18 2 0 0 0 0 | |
5322 17 19 2 0 0 0 0 | |
5323 18 20 1 0 0 0 0 | |
5324 19 21 1 0 0 0 0 | |
5325 21 22 1 0 0 0 0 | |
5326 6 8 1 0 0 0 0 | |
5327 20 21 2 0 0 0 0 | |
5328 M END | |
5329 > <Name> | |
5330 Robenidine | |
5331 | |
5332 > <MolecularFormula> | |
5333 C15H13Cl2N5 | |
5334 | |
5335 > <MolecularWeight> | |
5336 334.20 | |
5337 | |
5338 > <ExactMass> | |
5339 333.0548 | |
5340 | |
5341 > <HeavyAtoms> | |
5342 22 | |
5343 | |
5344 > <Rings> | |
5345 2 | |
5346 | |
5347 > <AromaticRings> | |
5348 2 | |
5349 | |
5350 > <MolecularVolume> | |
5351 283.20 | |
5352 | |
5353 > <RotatableBonds> | |
5354 6 | |
5355 | |
5356 > <HydrogenBondDonors> | |
5357 3 | |
5358 | |
5359 > <HydrogenBondAcceptors> | |
5360 5 | |
5361 | |
5362 > <SLogP> | |
5363 3.48 | |
5364 | |
5365 > <SMR> | |
5366 92.09 | |
5367 | |
5368 > <TPSA> | |
5369 72.63 | |
5370 | |
5371 > <Fsp3Carbons> | |
5372 0.00 | |
5373 | |
5374 > <Sp3Carbons> | |
5375 0 | |
5376 | |
5377 > <MolecularComplexity> | |
5378 35 | |
5379 | |
5380 $$$$ | |
5381 Indometacin farnesil | |
5382 NPC 12051113412D | |
5383 | |
5384 40 42 0 0 0 0 999 V2000 | |
5385 -6.2785 4.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5386 -5.4716 3.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5387 -5.2166 3.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5388 -4.4097 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5389 -4.1547 2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5390 -4.7067 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5391 -5.5137 1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5392 -5.7687 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5393 -4.2942 0.8266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5394 -4.6298 0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5395 -4.1449 -0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5396 -5.4503 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5397 -5.7858 -0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5398 -6.6063 -0.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5399 -7.0912 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5400 -7.9117 -0.2720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
5401 -6.7557 0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5402 -5.9352 0.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5403 -3.4873 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5404 -2.8742 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5405 -3.4010 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5406 -2.6866 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5407 -1.9721 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5408 -1.9721 0.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5409 -1.2576 2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5410 -0.5432 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5411 0.1713 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5412 0.8858 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5413 0.8858 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5414 1.6003 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5415 2.3147 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5416 3.0292 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5417 3.7437 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5418 3.7437 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5419 4.4581 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5420 5.1726 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5421 5.8871 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5422 6.6016 1.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5423 7.3160 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5424 6.6016 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5425 1 2 1 0 0 0 0 | |
5426 2 3 1 0 0 0 0 | |
5427 3 4 2 0 0 0 0 | |
5428 4 5 1 0 0 0 0 | |
5429 5 6 2 0 0 0 0 | |
5430 6 7 1 0 0 0 0 | |
5431 7 8 2 0 0 0 0 | |
5432 3 8 1 0 0 0 0 | |
5433 6 9 1 0 0 0 0 | |
5434 9 10 1 0 0 0 0 | |
5435 10 11 2 0 0 0 0 | |
5436 10 12 1 0 0 0 0 | |
5437 12 13 2 0 0 0 0 | |
5438 13 14 1 0 0 0 0 | |
5439 14 15 2 0 0 0 0 | |
5440 15 16 1 0 0 0 0 | |
5441 15 17 1 0 0 0 0 | |
5442 17 18 2 0 0 0 0 | |
5443 12 18 1 0 0 0 0 | |
5444 9 19 1 0 0 0 0 | |
5445 19 20 1 0 0 0 0 | |
5446 19 21 2 0 0 0 0 | |
5447 5 21 1 0 0 0 0 | |
5448 21 22 1 0 0 0 0 | |
5449 22 23 1 0 0 0 0 | |
5450 23 24 2 0 0 0 0 | |
5451 23 25 1 0 0 0 0 | |
5452 25 26 1 0 0 0 0 | |
5453 26 27 1 0 0 0 0 | |
5454 27 28 2 0 0 0 0 | |
5455 28 29 1 0 0 0 0 | |
5456 28 30 1 0 0 0 0 | |
5457 30 31 1 0 0 0 0 | |
5458 31 32 1 0 0 0 0 | |
5459 32 33 2 0 0 0 0 | |
5460 33 34 1 0 0 0 0 | |
5461 33 35 1 0 0 0 0 | |
5462 35 36 1 0 0 0 0 | |
5463 36 37 1 0 0 0 0 | |
5464 37 38 2 0 0 0 0 | |
5465 38 39 1 0 0 0 0 | |
5466 38 40 1 0 0 0 0 | |
5467 M END | |
5468 > <Name> | |
5469 Indometacin farnesil | |
5470 | |
5471 > <MolecularFormula> | |
5472 C34H40ClNO4 | |
5473 | |
5474 > <MolecularWeight> | |
5475 562.14 | |
5476 | |
5477 > <ExactMass> | |
5478 561.2646 | |
5479 | |
5480 > <HeavyAtoms> | |
5481 40 | |
5482 | |
5483 > <Rings> | |
5484 3 | |
5485 | |
5486 > <AromaticRings> | |
5487 3 | |
5488 | |
5489 > <MolecularVolume> | |
5490 556.67 | |
5491 | |
5492 > <RotatableBonds> | |
5493 13 | |
5494 | |
5495 > <HydrogenBondDonors> | |
5496 0 | |
5497 | |
5498 > <HydrogenBondAcceptors> | |
5499 5 | |
5500 | |
5501 > <SLogP> | |
5502 9.09 | |
5503 | |
5504 > <SMR> | |
5505 164.97 | |
5506 | |
5507 > <TPSA> | |
5508 57.53 | |
5509 | |
5510 > <Fsp3Carbons> | |
5511 0.35 | |
5512 | |
5513 > <Sp3Carbons> | |
5514 12 | |
5515 | |
5516 > <MolecularComplexity> | |
5517 65 | |
5518 | |
5519 $$$$ | |
5520 Hydrocortisone aceponate | |
5521 NPC 12051113412D | |
5522 | |
5523 36 39 0 0 1 0 999 V2000 | |
5524 3.5687 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5525 2.7471 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5526 2.2717 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5527 2.6179 0.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5528 1.4501 0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5529 0.9747 0.2558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5530 1.4596 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5531 0.9747 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5532 0.1900 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5533 -0.5244 -1.2367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5534 -0.5244 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5535 -1.2389 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5536 -1.9534 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5537 -2.6678 -2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5538 -3.3823 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5539 -4.0968 -2.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5540 -3.3823 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5541 -2.6678 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5542 -1.9534 -1.2367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5543 -1.9534 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5544 -1.2389 -0.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5545 -1.2389 0.0008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5546 -1.9534 0.4133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5547 -0.5244 0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5548 0.1900 0.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5549 0.1313 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5550 0.9863 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5551 0.2778 1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5552 1.7066 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5553 1.7183 2.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5554 2.4385 2.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5555 3.1471 2.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5556 2.4502 3.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5557 -1.2389 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5558 -0.5244 -0.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5559 0.1900 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5560 1 2 1 0 0 0 0 | |
5561 2 3 1 0 0 0 0 | |
5562 3 4 2 0 0 0 0 | |
5563 3 5 1 0 0 0 0 | |
5564 6 5 1 6 0 0 0 | |
5565 6 7 1 0 0 0 0 | |
5566 7 8 1 0 0 0 0 | |
5567 9 8 1 0 0 0 0 | |
5568 10 9 1 0 0 0 0 | |
5569 10 11 1 0 0 0 0 | |
5570 11 12 1 0 0 0 0 | |
5571 12 13 1 0 0 0 0 | |
5572 13 14 2 0 0 0 0 | |
5573 14 15 1 0 0 0 0 | |
5574 15 16 2 0 0 0 0 | |
5575 15 17 1 0 0 0 0 | |
5576 17 18 1 0 0 0 0 | |
5577 19 18 1 0 0 0 0 | |
5578 19 13 1 0 0 0 0 | |
5579 19 20 1 1 0 0 0 | |
5580 21 19 1 0 0 0 0 | |
5581 21 10 1 0 0 0 0 | |
5582 21 22 1 0 0 0 0 | |
5583 22 23 1 1 0 0 0 | |
5584 22 24 1 0 0 0 0 | |
5585 25 24 1 0 0 0 0 | |
5586 25 6 1 0 0 0 0 | |
5587 9 25 1 0 0 0 0 | |
5588 25 26 1 1 0 0 0 | |
5589 6 27 1 1 0 0 0 | |
5590 27 28 2 0 0 0 0 | |
5591 27 29 1 0 0 0 0 | |
5592 29 30 1 0 0 0 0 | |
5593 30 31 1 0 0 0 0 | |
5594 31 32 1 0 0 0 0 | |
5595 31 33 2 0 0 0 0 | |
5596 21 34 1 6 0 0 0 | |
5597 10 35 1 1 0 0 0 | |
5598 9 36 1 6 0 0 0 | |
5599 M END | |
5600 > <Name> | |
5601 Hydrocortisone aceponate | |
5602 | |
5603 > <MolecularFormula> | |
5604 C26H36O7 | |
5605 | |
5606 > <MolecularWeight> | |
5607 460.56 | |
5608 | |
5609 > <ExactMass> | |
5610 460.2461 | |
5611 | |
5612 > <HeavyAtoms> | |
5613 33 | |
5614 | |
5615 > <Rings> | |
5616 4 | |
5617 | |
5618 > <AromaticRings> | |
5619 0 | |
5620 | |
5621 > <MolecularVolume> | |
5622 457.25 | |
5623 | |
5624 > <RotatableBonds> | |
5625 7 | |
5626 | |
5627 > <HydrogenBondDonors> | |
5628 1 | |
5629 | |
5630 > <HydrogenBondAcceptors> | |
5631 7 | |
5632 | |
5633 > <SLogP> | |
5634 4.17 | |
5635 | |
5636 > <SMR> | |
5637 120.37 | |
5638 | |
5639 > <TPSA> | |
5640 106.97 | |
5641 | |
5642 > <Fsp3Carbons> | |
5643 0.77 | |
5644 | |
5645 > <Sp3Carbons> | |
5646 20 | |
5647 | |
5648 > <MolecularComplexity> | |
5649 47 | |
5650 | |
5651 $$$$ | |
5652 Dihydro-alpha-ergocryptine | |
5653 NPC 12051113412D | |
5654 | |
5655 45 51 0 0 0 0 999 V2000 | |
5656 2.5418 -7.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5657 -0.3205 -9.8424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5658 1.0975 -8.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5659 1.1107 -7.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5660 1.8351 -6.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5661 1.8218 -7.8360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5662 -0.3205 -9.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5663 1.0438 -9.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5664 1.0438 -9.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5665 0.3595 -8.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5666 1.8307 -6.1811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5667 1.1107 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5668 2.5480 -6.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5669 2.9588 -2.7218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5670 2.2301 -2.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5671 2.9720 -4.2231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5672 1.8042 -3.8456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5673 2.6340 -2.0325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5674 3.4154 -2.0237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5675 3.0291 -1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5676 3.8280 -2.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5677 3.8439 -4.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5678 2.5287 -3.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5679 2.6275 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5680 1.8375 -0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5681 1.8503 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5682 4.2250 -2.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5683 3.8266 -1.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5684 2.5550 -4.9387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5685 1.8351 -5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5686 1.1150 -4.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5687 4.2363 -0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5688 4.4251 -4.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5689 5.0529 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5690 5.5275 -2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5691 6.3557 -2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5692 5.1099 -3.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5693 1.3872 -3.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5694 1.0844 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5695 1.8209 -8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5696 0.4016 -7.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5697 -0.3029 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5698 -1.0192 -7.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5699 -1.0265 -8.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5700 3.2574 -7.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5701 1 13 1 0 0 0 0 | |
5702 14 15 1 6 0 0 0 | |
5703 20 28 1 0 0 0 0 | |
5704 18 14 1 0 0 0 0 | |
5705 21 27 1 0 0 0 0 | |
5706 27 28 1 0 0 0 0 | |
5707 4 3 1 6 0 0 0 | |
5708 16 29 1 0 0 0 0 | |
5709 29 30 1 0 0 0 0 | |
5710 16 17 1 1 0 0 0 | |
5711 30 31 2 0 0 0 0 | |
5712 8 9 2 0 0 0 0 | |
5713 28 32 2 0 0 0 0 | |
5714 9 10 1 0 0 0 0 | |
5715 22 33 2 0 0 0 0 | |
5716 18 19 1 1 0 0 0 | |
5717 27 34 1 6 0 0 0 | |
5718 10 7 1 0 0 0 0 | |
5719 34 35 1 0 0 0 0 | |
5720 2 8 1 0 0 0 0 | |
5721 35 36 1 0 0 0 0 | |
5722 11 12 1 0 0 0 0 | |
5723 35 37 1 0 0 0 0 | |
5724 7 2 1 0 0 0 0 | |
5725 17 38 1 0 0 0 0 | |
5726 16 22 1 0 0 0 0 | |
5727 17 39 1 0 0 0 0 | |
5728 11 30 1 1 0 0 0 | |
5729 6 4 1 0 0 0 0 | |
5730 6 40 1 0 0 0 0 | |
5731 4 41 1 0 0 0 0 | |
5732 9 40 1 0 0 0 0 | |
5733 6 5 1 1 0 0 0 | |
5734 10 41 2 0 0 0 0 | |
5735 21 14 1 0 0 0 0 | |
5736 41 42 1 0 0 0 0 | |
5737 14 23 1 0 0 0 0 | |
5738 42 43 2 0 0 0 0 | |
5739 23 16 1 0 0 0 0 | |
5740 43 44 1 0 0 0 0 | |
5741 44 7 2 0 0 0 0 | |
5742 22 21 1 0 0 0 0 | |
5743 1 45 1 0 0 0 0 | |
5744 24 25 1 0 0 0 0 | |
5745 11 13 1 0 0 0 0 | |
5746 12 4 1 0 0 0 0 | |
5747 6 1 1 0 0 0 0 | |
5748 26 18 1 0 0 0 0 | |
5749 20 24 1 0 0 0 0 | |
5750 25 26 1 0 0 0 0 | |
5751 20 18 1 0 0 0 0 | |
5752 M END | |
5753 > <Name> | |
5754 Dihydro-alpha-ergocryptine | |
5755 | |
5756 > <MolecularFormula> | |
5757 C32H43N5O5 | |
5758 | |
5759 > <MolecularWeight> | |
5760 577.71 | |
5761 | |
5762 > <ExactMass> | |
5763 577.3264 | |
5764 | |
5765 > <HeavyAtoms> | |
5766 42 | |
5767 | |
5768 > <Rings> | |
5769 7 | |
5770 | |
5771 > <AromaticRings> | |
5772 1 | |
5773 | |
5774 > <MolecularVolume> | |
5775 545.21 | |
5776 | |
5777 > <RotatableBonds> | |
5778 5 | |
5779 | |
5780 > <HydrogenBondDonors> | |
5781 3 | |
5782 | |
5783 > <HydrogenBondAcceptors> | |
5784 10 | |
5785 | |
5786 > <SLogP> | |
5787 4.65 | |
5788 | |
5789 > <SMR> | |
5790 160.04 | |
5791 | |
5792 > <TPSA> | |
5793 116.52 | |
5794 | |
5795 > <Fsp3Carbons> | |
5796 0.66 | |
5797 | |
5798 > <Sp3Carbons> | |
5799 21 | |
5800 | |
5801 > <MolecularComplexity> | |
5802 77 | |
5803 | |
5804 $$$$ | |
5805 Octotiamine | |
5806 NPC 12051113412D | |
5807 | |
5808 35 35 0 0 0 0 999 V2000 | |
5809 3.7561 -6.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5810 3.0416 -5.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5811 3.0416 -5.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5812 3.7561 -4.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5813 2.3271 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5814 2.3271 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5815 1.6127 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5816 1.6127 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5817 0.8982 -2.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5818 0.8982 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5819 0.1837 -1.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5820 0.1837 -0.2239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
5821 -0.5307 0.1886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
5822 -0.5307 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5823 0.1837 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5824 0.1837 2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5825 0.8982 2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5826 -1.2452 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5827 -1.9597 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5828 -1.2452 2.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5829 -1.9597 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5830 -1.9597 3.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5831 -1.2452 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5832 -1.2452 4.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5833 -1.9597 5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5834 -1.9597 5.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5835 -2.6742 4.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5836 -2.6742 3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5837 -3.3886 3.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5838 -0.5307 2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5839 -0.5307 3.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5840 0.1837 -2.6989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
5841 0.1837 -3.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5842 0.8982 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5843 -0.5307 -3.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5844 1 2 1 0 0 0 0 | |
5845 2 3 1 0 0 0 0 | |
5846 3 4 2 0 0 0 0 | |
5847 3 5 1 0 0 0 0 | |
5848 5 6 1 0 0 0 0 | |
5849 6 7 1 0 0 0 0 | |
5850 7 8 1 0 0 0 0 | |
5851 8 9 1 0 0 0 0 | |
5852 9 10 1 0 0 0 0 | |
5853 10 11 1 0 0 0 0 | |
5854 11 12 1 0 0 0 0 | |
5855 12 13 1 0 0 0 0 | |
5856 13 14 1 0 0 0 0 | |
5857 14 15 1 0 0 0 0 | |
5858 15 16 1 0 0 0 0 | |
5859 16 17 1 0 0 0 0 | |
5860 14 18 2 0 0 0 0 | |
5861 18 19 1 4 0 0 0 | |
5862 18 20 1 0 0 0 0 | |
5863 20 21 1 0 0 0 0 | |
5864 21 22 1 0 0 0 0 | |
5865 22 23 1 0 0 0 0 | |
5866 23 24 2 0 0 0 0 | |
5867 24 25 1 0 0 0 0 | |
5868 25 26 1 0 0 0 0 | |
5869 25 27 2 0 0 0 0 | |
5870 27 28 1 0 0 0 0 | |
5871 22 28 2 0 0 0 0 | |
5872 28 29 1 0 0 0 0 | |
5873 20 30 1 0 0 0 0 | |
5874 30 31 2 0 0 0 0 | |
5875 9 32 1 0 0 0 0 | |
5876 32 33 1 0 0 0 0 | |
5877 33 34 1 0 0 0 0 | |
5878 33 35 2 0 0 0 0 | |
5879 M END | |
5880 > <Name> | |
5881 Octotiamine | |
5882 | |
5883 > <MolecularFormula> | |
5884 C23H36N4O5S3 | |
5885 | |
5886 > <MolecularWeight> | |
5887 544.75 | |
5888 | |
5889 > <ExactMass> | |
5890 544.1848 | |
5891 | |
5892 > <HeavyAtoms> | |
5893 35 | |
5894 | |
5895 > <Rings> | |
5896 1 | |
5897 | |
5898 > <AromaticRings> | |
5899 1 | |
5900 | |
5901 > <MolecularVolume> | |
5902 508.20 | |
5903 | |
5904 > <RotatableBonds> | |
5905 18 | |
5906 | |
5907 > <HydrogenBondDonors> | |
5908 2 | |
5909 | |
5910 > <HydrogenBondAcceptors> | |
5911 9 | |
5912 | |
5913 > <SLogP> | |
5914 4.95 | |
5915 | |
5916 > <SMR> | |
5917 145.89 | |
5918 | |
5919 > <TPSA> | |
5920 135.71 | |
5921 | |
5922 > <Fsp3Carbons> | |
5923 0.61 | |
5924 | |
5925 > <Sp3Carbons> | |
5926 14 | |
5927 | |
5928 > <MolecularComplexity> | |
5929 71 | |
5930 | |
5931 $$$$ | |
5932 Cilastatin | |
5933 NPC 12051113412D | |
5934 | |
5935 26 26 0 0 0 0 999 V2000 | |
5936 -0.4066 -2.1641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5937 0.0059 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5938 -0.8191 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5939 -0.4066 -1.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5940 0.7812 -2.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5941 0.1492 -3.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5942 -1.1211 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5943 0.3079 -0.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5944 -1.1211 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5945 -0.4066 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5946 -1.8355 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5947 0.3079 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5948 -1.8355 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5949 -2.5500 -0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5950 1.0224 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5951 1.7368 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5952 2.4513 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5953 3.1658 -0.1016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
5954 3.8802 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5955 4.5947 -0.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5956 5.3092 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5957 4.5947 -0.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5958 5.3092 1.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5959 6.0237 -0.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5960 0.3903 -1.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5961 5.3092 -0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5962 1 2 1 0 0 0 0 | |
5963 1 3 1 0 0 0 0 | |
5964 1 4 1 6 0 0 0 | |
5965 2 5 1 0 0 0 0 | |
5966 2 6 1 0 0 0 0 | |
5967 4 7 1 0 0 0 0 | |
5968 4 8 2 0 0 0 0 | |
5969 7 9 1 0 0 0 0 | |
5970 9 10 2 0 0 0 0 | |
5971 9 11 1 0 0 0 0 | |
5972 10 12 1 0 0 0 0 | |
5973 11 13 2 0 0 0 0 | |
5974 11 14 1 0 0 0 0 | |
5975 12 15 1 0 0 0 0 | |
5976 15 16 1 0 0 0 0 | |
5977 16 17 1 0 0 0 0 | |
5978 17 18 1 0 0 0 0 | |
5979 18 19 1 0 0 0 0 | |
5980 19 20 1 0 0 0 0 | |
5981 20 21 1 0 0 0 0 | |
5982 20 22 1 1 0 0 0 | |
5983 21 23 2 0 0 0 0 | |
5984 21 24 1 0 0 0 0 | |
5985 2 3 1 0 0 0 0 | |
5986 1 25 1 1 0 0 0 | |
5987 20 26 1 6 0 0 0 | |
5988 M END | |
5989 > <Name> | |
5990 Cilastatin | |
5991 | |
5992 > <MolecularFormula> | |
5993 C16H26N2O5S | |
5994 | |
5995 > <MolecularWeight> | |
5996 358.45 | |
5997 | |
5998 > <ExactMass> | |
5999 358.1562 | |
6000 | |
6001 > <HeavyAtoms> | |
6002 24 | |
6003 | |
6004 > <Rings> | |
6005 1 | |
6006 | |
6007 > <AromaticRings> | |
6008 0 | |
6009 | |
6010 > <MolecularVolume> | |
6011 346.90 | |
6012 | |
6013 > <RotatableBonds> | |
6014 11 | |
6015 | |
6016 > <HydrogenBondDonors> | |
6017 4 | |
6018 | |
6019 > <HydrogenBondAcceptors> | |
6020 7 | |
6021 | |
6022 > <SLogP> | |
6023 2.29 | |
6024 | |
6025 > <SMR> | |
6026 94.03 | |
6027 | |
6028 > <TPSA> | |
6029 129.72 | |
6030 | |
6031 > <Fsp3Carbons> | |
6032 0.69 | |
6033 | |
6034 > <Sp3Carbons> | |
6035 11 | |
6036 | |
6037 > <MolecularComplexity> | |
6038 52 | |
6039 | |
6040 $$$$ | |
6041 Calcifediol | |
6042 NPC 12051113412D | |
6043 | |
6044 29 31 0 0 0 0 999 V2000 | |
6045 0.3013 0.5142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6046 0.3013 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6047 1.0860 0.7691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6048 -0.4131 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6049 0.2426 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6050 -0.4131 -0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6051 1.0860 -0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6052 1.5709 0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6053 1.3409 1.5538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6054 -1.1276 0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6055 -0.4131 -1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6056 -1.1276 -0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6057 0.7889 2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6058 2.1479 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6059 -1.1276 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6060 1.0438 2.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6061 -1.1276 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6062 0.4918 3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6063 -0.4131 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6064 -1.8421 -3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6065 0.7467 4.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6066 -0.4131 -4.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6067 0.3013 -2.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6068 -1.8421 -4.0233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6069 -0.0379 4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6070 1.5313 4.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6071 1.0016 5.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6072 -1.1276 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6073 -2.5565 -4.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6074 1 2 1 0 0 0 0 | |
6075 3 1 1 0 0 0 0 | |
6076 1 4 1 0 0 0 0 | |
6077 1 5 1 1 0 0 0 | |
6078 2 6 1 0 0 0 0 | |
6079 2 7 1 0 0 0 0 | |
6080 3 8 1 1 0 0 0 | |
6081 3 9 1 0 0 0 0 | |
6082 4 10 1 0 0 0 0 | |
6083 6 11 2 0 0 0 0 | |
6084 6 12 1 0 0 0 0 | |
6085 9 13 1 0 0 0 0 | |
6086 9 14 1 1 0 0 0 | |
6087 11 15 1 0 0 0 0 | |
6088 13 16 1 0 0 0 0 | |
6089 15 17 2 0 0 0 0 | |
6090 16 18 1 0 0 0 0 | |
6091 17 19 1 0 0 0 0 | |
6092 17 20 1 0 0 0 0 | |
6093 18 21 1 0 0 0 0 | |
6094 19 22 1 0 0 0 0 | |
6095 19 23 2 0 0 0 0 | |
6096 20 24 1 0 0 0 0 | |
6097 21 25 1 0 0 0 0 | |
6098 21 26 1 0 0 0 0 | |
6099 21 27 1 0 0 0 0 | |
6100 22 28 1 0 0 0 0 | |
6101 24 29 1 1 0 0 0 | |
6102 7 8 1 0 0 0 0 | |
6103 10 12 1 0 0 0 0 | |
6104 24 28 1 0 0 0 0 | |
6105 M END | |
6106 > <Name> | |
6107 Calcifediol | |
6108 | |
6109 > <MolecularFormula> | |
6110 C27H44O2 | |
6111 | |
6112 > <MolecularWeight> | |
6113 400.64 | |
6114 | |
6115 > <ExactMass> | |
6116 400.3341 | |
6117 | |
6118 > <HeavyAtoms> | |
6119 29 | |
6120 | |
6121 > <Rings> | |
6122 3 | |
6123 | |
6124 > <AromaticRings> | |
6125 0 | |
6126 | |
6127 > <MolecularVolume> | |
6128 448.24 | |
6129 | |
6130 > <RotatableBonds> | |
6131 6 | |
6132 | |
6133 > <HydrogenBondDonors> | |
6134 2 | |
6135 | |
6136 > <HydrogenBondAcceptors> | |
6137 2 | |
6138 | |
6139 > <SLogP> | |
6140 7.31 | |
6141 | |
6142 > <SMR> | |
6143 123.67 | |
6144 | |
6145 > <TPSA> | |
6146 40.46 | |
6147 | |
6148 > <Fsp3Carbons> | |
6149 0.78 | |
6150 | |
6151 > <Sp3Carbons> | |
6152 21 | |
6153 | |
6154 > <MolecularComplexity> | |
6155 40 | |
6156 | |
6157 $$$$ | |
6158 Clostebol | |
6159 NPC 12051113412D | |
6160 | |
6161 25 28 0 0 0 0 999 V2000 | |
6162 -1.1042 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6163 -1.1042 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6164 -0.3921 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6165 -0.3921 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6166 0.3199 -2.4208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6167 0.3164 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6168 1.0251 -3.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6169 1.7419 -3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6170 1.0321 -2.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6171 1.7455 -2.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6172 1.7625 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6173 1.0375 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6174 2.4758 -1.1991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6175 2.4623 -2.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6176 3.8957 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6177 3.9092 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6178 3.1971 -0.7910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6179 -1.8208 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6180 -0.4000 -4.4792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
6181 1.0250 -2.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6182 2.4542 -2.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6183 0.3125 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6184 1.7375 -1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6185 2.4708 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6186 3.1917 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6187 10 14 1 0 0 0 0 | |
6188 13 11 1 0 0 0 0 | |
6189 11 12 1 0 0 0 0 | |
6190 13 14 1 0 0 0 0 | |
6191 1 2 1 0 0 0 0 | |
6192 1 4 1 0 0 0 0 | |
6193 2 3 1 0 0 0 0 | |
6194 5 9 1 0 0 0 0 | |
6195 6 7 1 0 0 0 0 | |
6196 15 16 1 0 0 0 0 | |
6197 16 17 1 0 0 0 0 | |
6198 17 13 1 0 0 0 0 | |
6199 14 15 1 0 0 0 0 | |
6200 7 8 1 0 0 0 0 | |
6201 2 18 2 0 0 0 0 | |
6202 8 10 1 0 0 0 0 | |
6203 3 19 1 0 0 0 0 | |
6204 9 10 1 0 0 0 0 | |
6205 9 20 1 6 0 0 0 | |
6206 3 6 2 0 0 0 0 | |
6207 14 21 1 6 0 0 0 | |
6208 5 4 1 0 0 0 0 | |
6209 5 22 1 1 0 0 0 | |
6210 5 6 1 0 0 0 0 | |
6211 10 23 1 1 0 0 0 | |
6212 13 24 1 1 0 0 0 | |
6213 9 12 1 0 0 0 0 | |
6214 17 25 1 1 0 0 0 | |
6215 M END | |
6216 > <Name> | |
6217 Clostebol | |
6218 | |
6219 > <MolecularFormula> | |
6220 C19H27ClO2 | |
6221 | |
6222 > <MolecularWeight> | |
6223 322.87 | |
6224 | |
6225 > <ExactMass> | |
6226 322.1700 | |
6227 | |
6228 > <HeavyAtoms> | |
6229 22 | |
6230 | |
6231 > <Rings> | |
6232 4 | |
6233 | |
6234 > <AromaticRings> | |
6235 0 | |
6236 | |
6237 > <MolecularVolume> | |
6238 315.33 | |
6239 | |
6240 > <RotatableBonds> | |
6241 0 | |
6242 | |
6243 > <HydrogenBondDonors> | |
6244 1 | |
6245 | |
6246 > <HydrogenBondAcceptors> | |
6247 2 | |
6248 | |
6249 > <SLogP> | |
6250 4.73 | |
6251 | |
6252 > <SMR> | |
6253 88.02 | |
6254 | |
6255 > <TPSA> | |
6256 37.30 | |
6257 | |
6258 > <Fsp3Carbons> | |
6259 0.84 | |
6260 | |
6261 > <Sp3Carbons> | |
6262 16 | |
6263 | |
6264 > <MolecularComplexity> | |
6265 45 | |
6266 | |
6267 $$$$ | |
6268 Cynarine | |
6269 NPC 12051113412D | |
6270 | |
6271 37 39 0 0 1 0 999 V2000 | |
6272 0.3272 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6273 1.0416 -4.8534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6274 1.0416 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6275 1.7561 -3.6159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6276 2.4706 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6277 2.4706 -4.8534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6278 3.1850 -5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6279 3.1850 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6280 2.4706 -6.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6281 3.8995 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6282 4.6140 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6283 5.3285 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6284 6.0429 -6.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6285 6.7574 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6286 7.4719 -6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6287 6.7574 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6288 7.4719 -7.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6289 6.0429 -7.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6290 5.3285 -7.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6291 1.7561 -5.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6292 1.7561 -6.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6293 1.3688 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6294 0.5443 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6295 0.1071 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6296 0.1570 -2.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6297 -0.6675 -2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6298 -1.0548 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6299 -1.8793 -1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6300 -2.2666 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6301 -1.8295 0.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6302 -2.2168 0.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6303 -1.0050 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6304 -0.5678 0.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6305 -0.6177 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6306 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6307 2.9679 -2.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6308 1.7062 -2.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6309 2 1 1 6 0 0 0 | |
6310 2 3 1 0 0 0 0 | |
6311 3 4 1 0 0 0 0 | |
6312 4 5 1 0 0 0 0 | |
6313 5 6 1 0 0 0 0 | |
6314 6 7 1 1 0 0 0 | |
6315 7 8 1 0 0 0 0 | |
6316 8 9 2 0 0 0 0 | |
6317 10 8 1 4 0 0 0 | |
6318 10 11 2 0 0 0 0 | |
6319 11 12 1 0 0 0 0 | |
6320 12 13 2 0 0 0 0 | |
6321 13 14 1 0 0 0 0 | |
6322 14 15 1 0 0 0 0 | |
6323 14 16 2 0 0 0 0 | |
6324 16 17 1 0 0 0 0 | |
6325 16 18 1 0 0 0 0 | |
6326 18 19 2 0 0 0 0 | |
6327 12 19 1 0 0 0 0 | |
6328 6 20 1 0 0 0 0 | |
6329 2 20 1 0 0 0 0 | |
6330 20 21 1 1 0 0 0 | |
6331 4 22 1 1 0 0 0 | |
6332 22 23 1 0 0 0 0 | |
6333 23 24 2 0 0 0 0 | |
6334 25 23 1 4 0 0 0 | |
6335 25 26 2 0 0 0 0 | |
6336 26 27 1 0 0 0 0 | |
6337 27 28 2 0 0 0 0 | |
6338 28 29 1 0 0 0 0 | |
6339 29 30 2 0 0 0 0 | |
6340 30 31 1 0 0 0 0 | |
6341 30 32 1 0 0 0 0 | |
6342 32 33 1 0 0 0 0 | |
6343 32 34 2 0 0 0 0 | |
6344 27 34 1 0 0 0 0 | |
6345 4 35 1 6 0 0 0 | |
6346 35 36 1 0 0 0 0 | |
6347 35 37 2 0 0 0 0 | |
6348 M END | |
6349 > <Name> | |
6350 Cynarine | |
6351 | |
6352 > <MolecularFormula> | |
6353 C25H24O12 | |
6354 | |
6355 > <MolecularWeight> | |
6356 516.45 | |
6357 | |
6358 > <ExactMass> | |
6359 516.1268 | |
6360 | |
6361 > <HeavyAtoms> | |
6362 37 | |
6363 | |
6364 > <Rings> | |
6365 3 | |
6366 | |
6367 > <AromaticRings> | |
6368 2 | |
6369 | |
6370 > <MolecularVolume> | |
6371 458.62 | |
6372 | |
6373 > <RotatableBonds> | |
6374 9 | |
6375 | |
6376 > <HydrogenBondDonors> | |
6377 7 | |
6378 | |
6379 > <HydrogenBondAcceptors> | |
6380 12 | |
6381 | |
6382 > <SLogP> | |
6383 2.18 | |
6384 | |
6385 > <SMR> | |
6386 127.25 | |
6387 | |
6388 > <TPSA> | |
6389 211.28 | |
6390 | |
6391 > <Fsp3Carbons> | |
6392 0.24 | |
6393 | |
6394 > <Sp3Carbons> | |
6395 6 | |
6396 | |
6397 > <MolecularComplexity> | |
6398 36 | |
6399 | |
6400 $$$$ | |
6401 Dantrolene | |
6402 NPC 12051113412D | |
6403 | |
6404 23 25 0 0 0 0 999 V2000 | |
6405 0.7886 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6406 1.5746 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6407 0.1213 0.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6408 0.5380 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6409 1.7539 0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6410 2.1945 -0.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6411 -0.5407 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6412 -0.2954 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6413 2.5479 0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6414 2.9857 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6415 -1.3161 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6416 3.1597 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6417 -1.9360 -0.5961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6418 3.9458 0.6567 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
6419 -2.7141 -0.3218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6420 4.5577 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6421 4.1252 1.4665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
6422 -3.3972 -0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6423 -2.9673 0.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6424 -4.0434 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6425 -3.7744 0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6426 -2.4793 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6427 -4.8294 -0.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6428 1 2 1 0 0 0 0 | |
6429 1 3 1 0 0 0 0 | |
6430 1 4 2 0 0 0 0 | |
6431 2 5 1 0 0 0 0 | |
6432 2 6 2 0 0 0 0 | |
6433 3 7 1 0 0 0 0 | |
6434 4 8 1 0 0 0 0 | |
6435 5 9 2 0 0 0 0 | |
6436 6 10 1 0 0 0 0 | |
6437 7 11 1 0 0 0 0 | |
6438 9 12 1 0 0 0 0 | |
6439 11 13 2 0 0 0 0 | |
6440 12 14 1 0 0 0 0 | |
6441 13 15 1 0 0 0 0 | |
6442 14 16 2 0 0 0 0 | |
6443 14 17 1 0 0 0 0 | |
6444 15 18 1 0 0 0 0 | |
6445 15 19 1 0 0 0 0 | |
6446 18 20 1 0 0 0 0 | |
6447 19 21 1 0 0 0 0 | |
6448 19 22 2 0 0 0 0 | |
6449 20 23 2 0 0 0 0 | |
6450 7 8 2 0 0 0 0 | |
6451 10 12 2 0 0 0 0 | |
6452 20 21 1 0 0 0 0 | |
6453 M CHG 2 14 1 17 -1 | |
6454 M END | |
6455 > <Name> | |
6456 Dantrolene | |
6457 | |
6458 > <MolecularFormula> | |
6459 C14H10N4O5 | |
6460 | |
6461 > <MolecularWeight> | |
6462 314.25 | |
6463 | |
6464 > <ExactMass> | |
6465 314.0651 | |
6466 | |
6467 > <HeavyAtoms> | |
6468 23 | |
6469 | |
6470 > <Rings> | |
6471 3 | |
6472 | |
6473 > <AromaticRings> | |
6474 2 | |
6475 | |
6476 > <MolecularVolume> | |
6477 256.07 | |
6478 | |
6479 > <RotatableBonds> | |
6480 4 | |
6481 | |
6482 > <HydrogenBondDonors> | |
6483 1 | |
6484 | |
6485 > <HydrogenBondAcceptors> | |
6486 9 | |
6487 | |
6488 > <SLogP> | |
6489 2.03 | |
6490 | |
6491 > <SMR> | |
6492 79.13 | |
6493 | |
6494 > <TPSA> | |
6495 118.05 | |
6496 | |
6497 > <Fsp3Carbons> | |
6498 0.07 | |
6499 | |
6500 > <Sp3Carbons> | |
6501 1 | |
6502 | |
6503 > <MolecularComplexity> | |
6504 68 | |
6505 | |
6506 $$$$ | |
6507 Prajmalium | |
6508 NPC 12051113412D | |
6509 | |
6510 30 35 0 0 0 0 999 V2000 | |
6511 -0.6102 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6512 -0.6144 -0.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6513 -2.0409 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6514 0.1032 1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6515 -0.6058 1.6714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6516 0.0946 -0.6272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6517 -1.3320 -0.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6518 -2.0409 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6519 -2.7584 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6520 0.8120 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6521 1.9850 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6522 -1.1858 2.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6523 0.8078 -0.2278 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
6524 0.0860 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6525 -1.3320 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6526 -2.7541 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6527 -3.4674 0.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6528 0.7906 -1.8690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6529 1.5167 -0.6358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6530 2.1140 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6531 -3.4674 -0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6532 1.5081 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6533 2.2342 -0.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6534 2.1140 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6535 2.2214 -1.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6536 2.8916 1.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6537 2.9346 -1.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6538 -0.6230 -1.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6539 0.0860 0.1934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6540 0.7906 -2.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6541 1 2 1 0 0 0 0 | |
6542 1 3 1 0 0 0 0 | |
6543 1 4 1 0 0 0 0 | |
6544 1 5 1 0 0 0 0 | |
6545 2 6 1 0 0 0 0 | |
6546 2 7 1 0 0 0 0 | |
6547 3 8 1 0 0 0 0 | |
6548 3 9 2 0 0 0 0 | |
6549 4 10 1 0 0 0 0 | |
6550 5 11 1 0 0 0 0 | |
6551 5 12 1 6 0 0 0 | |
6552 6 13 1 0 0 0 0 | |
6553 6 14 1 0 0 0 0 | |
6554 7 15 1 0 0 0 0 | |
6555 8 16 2 0 0 0 0 | |
6556 9 17 1 0 0 0 0 | |
6557 11 18 1 0 0 0 0 | |
6558 13 19 1 0 0 0 0 | |
6559 13 20 1 0 0 0 0 | |
6560 16 21 1 0 0 0 0 | |
6561 18 22 1 0 0 0 0 | |
6562 19 23 1 6 0 0 0 | |
6563 20 24 1 0 0 0 0 | |
6564 22 25 1 0 0 0 0 | |
6565 24 26 1 0 0 0 0 | |
6566 25 27 1 0 0 0 0 | |
6567 7 8 1 0 0 0 0 | |
6568 10 11 1 0 0 0 0 | |
6569 10 13 1 0 0 0 0 | |
6570 14 18 1 0 0 0 0 | |
6571 17 21 2 0 0 0 0 | |
6572 19 22 1 0 0 0 0 | |
6573 2 28 1 1 0 0 0 | |
6574 6 29 1 6 0 0 0 | |
6575 18 30 1 6 0 0 0 | |
6576 M CHG 1 13 1 | |
6577 M END | |
6578 > <Name> | |
6579 Prajmalium | |
6580 | |
6581 > <MolecularFormula> | |
6582 C23H33N2O2+ | |
6583 | |
6584 > <MolecularWeight> | |
6585 369.52 | |
6586 | |
6587 > <ExactMass> | |
6588 369.2542 | |
6589 | |
6590 > <HeavyAtoms> | |
6591 27 | |
6592 | |
6593 > <Rings> | |
6594 7 | |
6595 | |
6596 > <AromaticRings> | |
6597 1 | |
6598 | |
6599 > <MolecularVolume> | |
6600 350.58 | |
6601 | |
6602 > <RotatableBonds> | |
6603 3 | |
6604 | |
6605 > <HydrogenBondDonors> | |
6606 2 | |
6607 | |
6608 > <HydrogenBondAcceptors> | |
6609 4 | |
6610 | |
6611 > <SLogP> | |
6612 4.20 | |
6613 | |
6614 > <SMR> | |
6615 108.36 | |
6616 | |
6617 > <TPSA> | |
6618 43.70 | |
6619 | |
6620 > <Fsp3Carbons> | |
6621 0.74 | |
6622 | |
6623 > <Sp3Carbons> | |
6624 17 | |
6625 | |
6626 > <MolecularComplexity> | |
6627 64 | |
6628 | |
6629 $$$$ | |
6630 Isopropyl unoprostone | |
6631 NPC 12051113412D | |
6632 | |
6633 30 30 0 0 1 0 999 V2000 | |
6634 -0.6162 -5.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6635 -1.2107 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6636 -1.0126 -6.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6637 -0.2199 -6.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6638 0.3745 -6.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6639 1.1672 -6.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6640 1.7617 -5.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6641 2.5543 -6.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6642 2.7524 -6.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6643 3.1488 -5.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6644 3.9414 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6645 4.5359 -5.1022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6646 4.4225 -4.2851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6647 3.6948 -3.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6648 5.1647 -3.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6649 5.7367 -4.5192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6650 6.5539 -4.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6651 5.3481 -5.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6652 5.7084 -5.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6653 5.2459 -6.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6654 5.6062 -7.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6655 6.4291 -7.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6656 6.7894 -8.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6657 7.6123 -8.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6658 7.9726 -9.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6659 7.5101 -9.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6660 8.7955 -9.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6661 9.1559 -9.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6662 9.9787 -9.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6663 8.6933 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6664 1 2 1 0 0 0 0 | |
6665 2 3 1 0 0 0 0 | |
6666 3 4 1 0 0 0 0 | |
6667 4 5 1 0 0 0 0 | |
6668 5 6 1 0 0 0 0 | |
6669 6 7 1 0 0 0 0 | |
6670 7 8 1 0 0 0 0 | |
6671 8 9 2 0 0 0 0 | |
6672 8 10 1 0 0 0 0 | |
6673 10 11 1 0 0 0 0 | |
6674 12 11 1 1 0 0 0 | |
6675 12 13 1 0 0 0 0 | |
6676 13 14 1 6 0 0 0 | |
6677 13 15 1 0 0 0 0 | |
6678 15 16 1 0 0 0 0 | |
6679 16 17 1 6 0 0 0 | |
6680 16 18 1 0 0 0 0 | |
6681 12 18 1 0 0 0 0 | |
6682 18 19 1 6 0 0 0 | |
6683 19 20 1 0 0 0 0 | |
6684 20 21 2 0 0 0 0 | |
6685 21 22 1 0 0 0 0 | |
6686 22 23 1 0 0 0 0 | |
6687 23 24 1 0 0 0 0 | |
6688 24 25 1 0 0 0 0 | |
6689 25 26 2 0 0 0 0 | |
6690 25 27 1 0 0 0 0 | |
6691 27 28 1 0 0 0 0 | |
6692 28 29 1 0 0 0 0 | |
6693 28 30 1 0 0 0 0 | |
6694 M END | |
6695 > <Name> | |
6696 Isopropyl unoprostone | |
6697 | |
6698 > <MolecularFormula> | |
6699 C25H44O5 | |
6700 | |
6701 > <MolecularWeight> | |
6702 424.61 | |
6703 | |
6704 > <ExactMass> | |
6705 424.3189 | |
6706 | |
6707 > <HeavyAtoms> | |
6708 30 | |
6709 | |
6710 > <Rings> | |
6711 1 | |
6712 | |
6713 > <AromaticRings> | |
6714 0 | |
6715 | |
6716 > <MolecularVolume> | |
6717 464.73 | |
6718 | |
6719 > <RotatableBonds> | |
6720 17 | |
6721 | |
6722 > <HydrogenBondDonors> | |
6723 2 | |
6724 | |
6725 > <HydrogenBondAcceptors> | |
6726 5 | |
6727 | |
6728 > <SLogP> | |
6729 5.98 | |
6730 | |
6731 > <SMR> | |
6732 121.60 | |
6733 | |
6734 > <TPSA> | |
6735 83.83 | |
6736 | |
6737 > <Fsp3Carbons> | |
6738 0.84 | |
6739 | |
6740 > <Sp3Carbons> | |
6741 21 | |
6742 | |
6743 > <MolecularComplexity> | |
6744 41 | |
6745 | |
6746 $$$$ | |
6747 Dihydroergocornine | |
6748 NPC 12051113412D | |
6749 | |
6750 44 50 0 0 0 0 999 V2000 | |
6751 -3.3659 0.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6752 1.0028 0.3046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6753 1.4979 -0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6754 1.4883 0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6755 -4.4497 -1.9497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6756 -4.5801 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6757 -3.8413 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6758 -3.5814 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6759 -2.2110 -0.3962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6760 -2.7655 0.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6761 -2.5442 1.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6762 -1.7409 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6763 -1.1625 0.6228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6764 -1.3869 -0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6765 -0.3746 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6766 0.1629 0.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6767 -1.5724 -0.9361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6768 -0.5984 1.6836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6769 -3.0479 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6770 -3.2841 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6771 -2.4913 -1.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6772 -1.9913 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6773 -2.3186 -2.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6774 -3.1344 -2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6775 -3.6333 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6776 2.2892 0.7333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6777 2.2892 -0.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6778 2.9929 -0.5060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6779 3.7133 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6780 4.3828 1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6781 4.0973 1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6782 3.2745 1.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6783 3.0417 1.1448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6784 3.7354 0.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6785 4.3988 -0.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6786 1.1250 -1.0731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6787 2.9243 -1.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6788 1.8783 1.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6789 0.4267 0.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6790 0.1622 1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6791 0.9048 1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6792 2.4734 1.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6793 3.6168 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6794 2.1968 -1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6795 23 24 2 0 0 0 0 | |
6796 25 5 1 0 0 0 0 | |
6797 24 25 1 0 0 0 0 | |
6798 25 20 2 0 0 0 0 | |
6799 16 2 1 0 0 0 0 | |
6800 26 27 1 0 0 0 0 | |
6801 6 7 2 0 0 0 0 | |
6802 9 14 1 0 0 0 0 | |
6803 26 33 1 0 0 0 0 | |
6804 27 28 1 0 0 0 0 | |
6805 28 29 1 0 0 0 0 | |
6806 29 34 1 0 0 0 0 | |
6807 30 31 1 0 0 0 0 | |
6808 10 11 1 0 0 0 0 | |
6809 11 12 1 0 0 0 0 | |
6810 12 13 1 0 0 0 0 | |
6811 13 14 1 0 0 0 0 | |
6812 5 6 1 0 0 0 0 | |
6813 32 33 1 0 0 0 0 | |
6814 33 34 1 0 0 0 0 | |
6815 34 30 1 0 0 0 0 | |
6816 31 32 1 0 0 0 0 | |
6817 13 15 1 1 0 0 0 | |
6818 29 35 2 0 0 0 0 | |
6819 20 7 1 0 0 0 0 | |
6820 3 36 2 0 0 0 0 | |
6821 15 16 1 0 0 0 0 | |
6822 28 37 1 6 0 0 0 | |
6823 10 1 1 6 0 0 0 | |
6824 26 38 1 6 0 0 0 | |
6825 2 3 1 0 0 0 0 | |
6826 2 39 1 1 0 0 0 | |
6827 9 17 1 1 0 0 0 | |
6828 39 40 1 0 0 0 0 | |
6829 26 4 1 0 0 0 0 | |
6830 39 41 1 0 0 0 0 | |
6831 15 18 2 0 0 0 0 | |
6832 33 42 1 1 0 0 0 | |
6833 7 8 1 0 0 0 0 | |
6834 37 43 1 0 0 0 0 | |
6835 11 19 1 0 0 0 0 | |
6836 37 44 1 0 0 0 0 | |
6837 8 10 1 0 0 0 0 | |
6838 9 21 1 0 0 0 0 | |
6839 20 21 1 0 0 0 0 | |
6840 9 10 1 0 0 0 0 | |
6841 21 22 2 0 0 0 0 | |
6842 4 2 1 0 0 0 0 | |
6843 22 23 1 0 0 0 0 | |
6844 3 27 1 0 0 0 0 | |
6845 M END | |
6846 > <Name> | |
6847 Dihydroergocornine | |
6848 | |
6849 > <MolecularFormula> | |
6850 C31H41N5O5 | |
6851 | |
6852 > <MolecularWeight> | |
6853 563.69 | |
6854 | |
6855 > <ExactMass> | |
6856 563.3108 | |
6857 | |
6858 > <HeavyAtoms> | |
6859 41 | |
6860 | |
6861 > <Rings> | |
6862 7 | |
6863 | |
6864 > <AromaticRings> | |
6865 2 | |
6866 | |
6867 > <MolecularVolume> | |
6868 517.01 | |
6869 | |
6870 > <RotatableBonds> | |
6871 4 | |
6872 | |
6873 > <HydrogenBondDonors> | |
6874 3 | |
6875 | |
6876 > <HydrogenBondAcceptors> | |
6877 10 | |
6878 | |
6879 > <SLogP> | |
6880 3.98 | |
6881 | |
6882 > <SMR> | |
6883 154.69 | |
6884 | |
6885 > <TPSA> | |
6886 120.28 | |
6887 | |
6888 > <Fsp3Carbons> | |
6889 0.65 | |
6890 | |
6891 > <Sp3Carbons> | |
6892 20 | |
6893 | |
6894 > <MolecularComplexity> | |
6895 79 | |
6896 | |
6897 $$$$ | |
6898 Dehydrocholic acid | |
6899 NPC 12051113412D | |
6900 | |
6901 34 37 0 0 0 0 999 V2000 | |
6902 4.0308 -5.5354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6903 4.7439 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6904 3.3104 -5.1205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6905 4.0308 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6906 4.7439 -4.3106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6907 6.1848 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6908 2.5899 -5.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6909 3.3104 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6910 3.3104 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6911 4.5202 -6.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6912 5.4717 -3.8957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6913 4.0308 -3.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6914 4.7439 -3.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6915 6.1848 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6916 2.5899 -6.3528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6917 1.8620 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6918 2.5899 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6919 5.4717 -3.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6920 4.0308 -3.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6921 1.8620 -6.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6922 1.1416 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6923 6.1848 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6924 4.9724 -2.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6925 1.1416 -6.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6926 6.9351 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6927 0.6496 -6.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6928 7.4446 -2.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6929 7.9644 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6930 7.4345 -2.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6931 3.3051 -5.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6932 4.7400 -5.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6933 4.0255 -4.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6934 2.5846 -7.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6935 5.9828 -3.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6936 3 8 1 0 0 0 0 | |
6937 4 9 1 0 0 0 0 | |
6938 4 10 2 0 0 0 0 | |
6939 5 11 1 0 0 0 0 | |
6940 5 12 1 0 0 0 0 | |
6941 5 13 1 1 0 0 0 | |
6942 6 14 1 0 0 0 0 | |
6943 7 15 1 0 0 0 0 | |
6944 7 16 1 0 0 0 0 | |
6945 7 17 1 1 0 0 0 | |
6946 11 18 1 0 0 0 0 | |
6947 12 19 2 0 0 0 0 | |
6948 15 20 1 0 0 0 0 | |
6949 16 21 1 0 0 0 0 | |
6950 18 22 1 0 0 0 0 | |
6951 18 23 1 6 0 0 0 | |
6952 20 24 1 0 0 0 0 | |
6953 22 25 1 0 0 0 0 | |
6954 24 26 2 0 0 0 0 | |
6955 8 12 1 0 0 0 0 | |
6956 9 15 1 0 0 0 0 | |
6957 11 14 1 0 0 0 0 | |
6958 21 24 1 0 0 0 0 | |
6959 25 27 1 0 0 0 0 | |
6960 1 2 1 0 0 0 0 | |
6961 27 28 1 0 0 0 0 | |
6962 1 3 1 0 0 0 0 | |
6963 27 29 2 0 0 0 0 | |
6964 1 4 1 0 0 0 0 | |
6965 3 30 1 6 0 0 0 | |
6966 2 5 1 0 0 0 0 | |
6967 2 31 1 6 0 0 0 | |
6968 2 6 1 0 0 0 0 | |
6969 1 32 1 1 0 0 0 | |
6970 3 7 1 0 0 0 0 | |
6971 15 33 1 1 0 0 0 | |
6972 11 34 1 6 0 0 0 | |
6973 M END | |
6974 > <Name> | |
6975 Dehydrocholic acid | |
6976 | |
6977 > <MolecularFormula> | |
6978 C24H34O5 | |
6979 | |
6980 > <MolecularWeight> | |
6981 402.52 | |
6982 | |
6983 > <ExactMass> | |
6984 402.2406 | |
6985 | |
6986 > <HeavyAtoms> | |
6987 29 | |
6988 | |
6989 > <Rings> | |
6990 4 | |
6991 | |
6992 > <AromaticRings> | |
6993 0 | |
6994 | |
6995 > <MolecularVolume> | |
6996 407.71 | |
6997 | |
6998 > <RotatableBonds> | |
6999 4 | |
7000 | |
7001 > <HydrogenBondDonors> | |
7002 1 | |
7003 | |
7004 > <HydrogenBondAcceptors> | |
7005 5 | |
7006 | |
7007 > <SLogP> | |
7008 4.07 | |
7009 | |
7010 > <SMR> | |
7011 107.04 | |
7012 | |
7013 > <TPSA> | |
7014 88.51 | |
7015 | |
7016 > <Fsp3Carbons> | |
7017 0.83 | |
7018 | |
7019 > <Sp3Carbons> | |
7020 20 | |
7021 | |
7022 > <MolecularComplexity> | |
7023 37 | |
7024 | |
7025 $$$$ | |
7026 Valsartan | |
7027 NPC 12051113412D | |
7028 | |
7029 32 34 0 0 1 0 999 V2000 | |
7030 4.6924 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7031 4.6621 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7032 3.9330 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7033 3.9027 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7034 3.1735 -0.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7035 2.4747 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7036 3.1432 0.5640 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
7037 2.4141 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7038 1.7152 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7039 1.7455 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7040 1.0467 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7041 0.3175 -0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7042 0.2873 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7043 0.9861 0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7044 -0.3813 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7045 -0.3510 -1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7046 -1.0499 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7047 -1.7790 -1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7048 -1.8093 -0.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7049 -1.1105 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7050 -1.1407 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7051 -1.8255 0.8666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7052 -1.5995 1.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7053 -0.7751 1.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7054 -0.4915 0.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7055 3.8421 1.0024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7056 4.5712 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7057 5.2701 1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7058 4.6015 -0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7059 3.8118 1.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7060 3.0827 2.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7061 4.5107 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7062 1 2 1 0 0 0 0 | |
7063 2 3 1 0 0 0 0 | |
7064 3 4 1 0 0 0 0 | |
7065 4 5 1 0 0 0 0 | |
7066 5 6 2 0 0 0 0 | |
7067 5 7 1 0 0 0 0 | |
7068 7 8 1 0 0 0 0 | |
7069 8 9 1 0 0 0 0 | |
7070 9 10 2 0 0 0 0 | |
7071 10 11 1 0 0 0 0 | |
7072 11 12 2 0 0 0 0 | |
7073 12 13 1 0 0 0 0 | |
7074 13 14 2 0 0 0 0 | |
7075 9 14 1 0 0 0 0 | |
7076 12 15 1 0 0 0 0 | |
7077 15 16 2 0 0 0 0 | |
7078 16 17 1 0 0 0 0 | |
7079 17 18 2 0 0 0 0 | |
7080 18 19 1 0 0 0 0 | |
7081 19 20 2 0 0 0 0 | |
7082 15 20 1 0 0 0 0 | |
7083 20 21 1 0 0 0 0 | |
7084 21 22 2 0 0 0 0 | |
7085 22 23 1 0 0 0 0 | |
7086 23 24 2 0 0 0 0 | |
7087 24 25 1 0 0 0 0 | |
7088 21 25 1 0 0 0 0 | |
7089 26 7 1 1 0 0 0 | |
7090 26 27 1 0 0 0 0 | |
7091 27 28 1 0 0 0 0 | |
7092 27 29 1 0 0 0 0 | |
7093 26 30 1 0 0 0 0 | |
7094 30 31 1 0 0 0 0 | |
7095 30 32 2 0 0 0 0 | |
7096 M END | |
7097 > <Name> | |
7098 Valsartan | |
7099 | |
7100 > <MolecularFormula> | |
7101 C24H29N5O3 | |
7102 | |
7103 > <MolecularWeight> | |
7104 435.52 | |
7105 | |
7106 > <ExactMass> | |
7107 435.2270 | |
7108 | |
7109 > <HeavyAtoms> | |
7110 32 | |
7111 | |
7112 > <Rings> | |
7113 3 | |
7114 | |
7115 > <AromaticRings> | |
7116 3 | |
7117 | |
7118 > <MolecularVolume> | |
7119 408.95 | |
7120 | |
7121 > <RotatableBonds> | |
7122 10 | |
7123 | |
7124 > <HydrogenBondDonors> | |
7125 2 | |
7126 | |
7127 > <HydrogenBondAcceptors> | |
7128 8 | |
7129 | |
7130 > <SLogP> | |
7131 4.29 | |
7132 | |
7133 > <SMR> | |
7134 121.83 | |
7135 | |
7136 > <TPSA> | |
7137 112.07 | |
7138 | |
7139 > <Fsp3Carbons> | |
7140 0.38 | |
7141 | |
7142 > <Sp3Carbons> | |
7143 9 | |
7144 | |
7145 > <MolecularComplexity> | |
7146 73 | |
7147 | |
7148 $$$$ | |
7149 Olopatadine | |
7150 NPC 12051113412D | |
7151 | |
7152 25 27 0 0 0 0 999 V2000 | |
7153 0.7068 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7154 0.0608 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7155 1.5108 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7156 0.7033 1.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7157 0.0592 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7158 -0.6529 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7159 0.5248 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7160 -2.0802 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7161 1.8673 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7162 1.5079 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7163 -1.3681 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7164 -1.3650 -1.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7165 -0.6560 1.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7166 -2.0818 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7167 -1.3697 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7168 -1.2330 -1.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7169 -2.7939 -1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7170 -0.2631 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7171 1.9768 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7172 -0.4452 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7173 2.6899 1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7174 -1.8389 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7175 -1.4151 -2.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7176 2.7994 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7177 3.1559 0.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7178 2 1 1 0 0 0 0 | |
7179 3 1 1 0 0 0 0 | |
7180 4 5 1 0 0 0 0 | |
7181 5 2 1 0 0 0 0 | |
7182 6 2 2 0 0 0 0 | |
7183 7 1 2 0 0 0 0 | |
7184 8 14 1 0 0 0 0 | |
7185 9 3 2 0 0 0 0 | |
7186 10 9 1 0 0 0 0 | |
7187 11 6 1 0 0 0 0 | |
7188 12 8 2 0 0 0 0 | |
7189 13 5 2 0 0 0 0 | |
7190 14 11 1 0 0 0 0 | |
7191 15 13 1 0 0 0 0 | |
7192 16 20 1 0 0 0 0 | |
7193 17 8 1 0 0 0 0 | |
7194 18 7 1 0 0 0 0 | |
7195 19 3 1 0 0 0 0 | |
7196 20 18 1 0 0 0 0 | |
7197 21 9 1 0 0 0 0 | |
7198 22 16 1 0 0 0 0 | |
7199 23 16 1 0 0 0 0 | |
7200 24 19 2 0 0 0 0 | |
7201 25 24 1 0 0 0 0 | |
7202 10 4 1 0 0 0 0 | |
7203 21 25 2 0 0 0 0 | |
7204 11 15 2 0 0 0 0 | |
7205 M END | |
7206 > <Name> | |
7207 Olopatadine | |
7208 | |
7209 > <MolecularFormula> | |
7210 C21H23NO3 | |
7211 | |
7212 > <MolecularWeight> | |
7213 337.41 | |
7214 | |
7215 > <ExactMass> | |
7216 337.1678 | |
7217 | |
7218 > <HeavyAtoms> | |
7219 25 | |
7220 | |
7221 > <Rings> | |
7222 3 | |
7223 | |
7224 > <AromaticRings> | |
7225 2 | |
7226 | |
7227 > <MolecularVolume> | |
7228 329.23 | |
7229 | |
7230 > <RotatableBonds> | |
7231 5 | |
7232 | |
7233 > <HydrogenBondDonors> | |
7234 1 | |
7235 | |
7236 > <HydrogenBondAcceptors> | |
7237 4 | |
7238 | |
7239 > <SLogP> | |
7240 3.87 | |
7241 | |
7242 > <SMR> | |
7243 99.30 | |
7244 | |
7245 > <TPSA> | |
7246 51.84 | |
7247 | |
7248 > <Fsp3Carbons> | |
7249 0.29 | |
7250 | |
7251 > <Sp3Carbons> | |
7252 6 | |
7253 | |
7254 > <MolecularComplexity> | |
7255 55 | |
7256 | |
7257 $$$$ | |
7258 Monensin | |
7259 NPC 12051113412D | |
7260 | |
7261 52 56 0 0 0 0 999 V2000 | |
7262 -0.5201 0.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7263 0.2344 -0.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7264 -0.9067 -0.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7265 -0.1706 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7266 -0.9209 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7267 0.9220 0.3892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7268 -1.6754 -0.2293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7269 0.5982 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7270 -1.6754 1.0919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7271 2.0111 0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7272 1.2167 1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7273 -2.2879 -0.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7274 -2.0762 0.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7275 -2.0788 2.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7276 2.7543 0.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7277 2.3350 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7278 -3.1138 -0.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7279 -1.9280 -1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7280 -3.2160 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7281 3.4277 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7282 3.0818 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7283 -3.4488 -1.9017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7284 -3.7796 -0.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7285 4.7118 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7286 3.6562 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7287 -2.9295 -2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7288 -4.5489 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7289 -4.5011 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7290 5.4771 0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7291 5.0507 1.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7292 2.9088 1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7293 -1.9796 -2.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7294 -3.1872 -3.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7295 6.1063 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7296 5.8009 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7297 4.6636 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7298 6.9342 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7299 7.3350 -0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7300 7.3093 1.0919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7301 8.1639 -0.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7302 8.0782 1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7303 7.0852 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7304 8.4647 0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7305 9.0388 -0.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7306 8.1889 -1.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7307 9.4584 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7308 9.7604 -0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7309 -1.0265 -0.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7310 1.5584 -0.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7311 4.2299 -0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7312 6.4145 1.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7313 6.4594 -0.3396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7314 1 2 1 1 0 0 0 | |
7315 1 3 1 0 0 0 0 | |
7316 1 4 1 0 0 0 0 | |
7317 1 5 1 0 0 0 0 | |
7318 2 6 1 0 0 0 0 | |
7319 3 7 1 0 0 0 0 | |
7320 4 8 1 0 0 0 0 | |
7321 5 9 1 0 0 0 0 | |
7322 6 10 1 0 0 0 0 | |
7323 6 11 1 1 0 0 0 | |
7324 7 12 1 0 0 0 0 | |
7325 7 13 1 0 0 0 0 | |
7326 9 14 1 1 0 0 0 | |
7327 10 15 1 0 0 0 0 | |
7328 10 16 1 0 0 0 0 | |
7329 12 17 1 0 0 0 0 | |
7330 12 18 1 6 0 0 0 | |
7331 13 19 1 6 0 0 0 | |
7332 15 20 1 0 0 0 0 | |
7333 16 21 1 0 0 0 0 | |
7334 17 22 1 0 0 0 0 | |
7335 17 23 1 1 0 0 0 | |
7336 20 24 1 0 0 0 0 | |
7337 20 25 1 6 0 0 0 | |
7338 22 26 1 0 0 0 0 | |
7339 22 27 1 6 0 0 0 | |
7340 23 28 1 0 0 0 0 | |
7341 24 29 1 0 0 0 0 | |
7342 24 30 1 0 0 0 0 | |
7343 25 31 1 0 0 0 0 | |
7344 26 32 1 0 0 0 0 | |
7345 26 33 2 0 0 0 0 | |
7346 29 34 1 0 0 0 0 | |
7347 30 35 1 0 0 0 0 | |
7348 30 36 1 6 0 0 0 | |
7349 34 37 1 0 0 0 0 | |
7350 37 38 1 0 0 0 0 | |
7351 37 39 1 0 0 0 0 | |
7352 38 40 1 0 0 0 0 | |
7353 39 41 1 0 0 0 0 | |
7354 39 42 1 1 0 0 0 | |
7355 40 43 1 0 0 0 0 | |
7356 40 44 1 6 0 0 0 | |
7357 40 45 1 1 0 0 0 | |
7358 43 46 1 1 0 0 0 | |
7359 44 47 1 0 0 0 0 | |
7360 6 8 1 0 0 0 0 | |
7361 9 13 1 0 0 0 0 | |
7362 20 21 1 0 0 0 0 | |
7363 34 35 1 0 0 0 0 | |
7364 41 43 1 0 0 0 0 | |
7365 7 48 1 1 0 0 0 | |
7366 10 49 1 6 0 0 0 | |
7367 24 50 1 1 0 0 0 | |
7368 34 51 1 6 0 0 0 | |
7369 37 52 1 1 0 0 0 | |
7370 M END | |
7371 > <Name> | |
7372 Monensin | |
7373 | |
7374 > <MolecularFormula> | |
7375 C36H62O11 | |
7376 | |
7377 > <MolecularWeight> | |
7378 670.87 | |
7379 | |
7380 > <ExactMass> | |
7381 670.4292 | |
7382 | |
7383 > <HeavyAtoms> | |
7384 47 | |
7385 | |
7386 > <Rings> | |
7387 5 | |
7388 | |
7389 > <AromaticRings> | |
7390 0 | |
7391 | |
7392 > <MolecularVolume> | |
7393 663.61 | |
7394 | |
7395 > <RotatableBonds> | |
7396 10 | |
7397 | |
7398 > <HydrogenBondDonors> | |
7399 4 | |
7400 | |
7401 > <HydrogenBondAcceptors> | |
7402 11 | |
7403 | |
7404 > <SLogP> | |
7405 7.71 | |
7406 | |
7407 > <SMR> | |
7408 178.42 | |
7409 | |
7410 > <TPSA> | |
7411 163.72 | |
7412 | |
7413 > <Fsp3Carbons> | |
7414 0.97 | |
7415 | |
7416 > <Sp3Carbons> | |
7417 35 | |
7418 | |
7419 > <MolecularComplexity> | |
7420 53 | |
7421 | |
7422 $$$$ | |
7423 Cephaloglycin | |
7424 NPC 12051113412D | |
7425 | |
7426 30 32 0 0 0 0 999 V2000 | |
7427 0.8812 -0.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7428 0.8812 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7429 1.5552 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7430 0.1052 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7431 0.1052 0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7432 1.5552 0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7433 2.2223 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7434 1.5588 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7435 -0.4424 -0.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7436 -0.8741 0.2598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7437 2.2223 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7438 2.8963 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7439 2.2328 -2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7440 1.0006 -2.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7441 -1.6606 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7442 3.5775 -0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7443 -2.4997 0.3616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7444 -1.6606 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7445 4.2586 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7446 -3.3001 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7447 -2.5382 -0.5864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7448 4.9395 -0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7449 4.2586 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7450 -3.2650 1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7451 -4.1321 0.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7452 -4.0584 2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7453 -4.9291 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7454 -4.8939 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7455 0.8812 1.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7456 -0.0211 1.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7457 1 2 1 0 0 0 0 | |
7458 1 3 1 0 0 0 0 | |
7459 1 4 1 0 0 0 0 | |
7460 2 5 1 0 0 0 0 | |
7461 2 6 1 0 0 0 0 | |
7462 3 7 2 0 0 0 0 | |
7463 3 8 1 0 0 0 0 | |
7464 4 9 2 0 0 0 0 | |
7465 5 10 1 1 0 0 0 | |
7466 6 11 1 0 0 0 0 | |
7467 7 12 1 0 0 0 0 | |
7468 8 13 1 0 0 0 0 | |
7469 8 14 2 0 0 0 0 | |
7470 10 15 1 0 0 0 0 | |
7471 12 16 1 0 0 0 0 | |
7472 15 17 1 0 0 0 0 | |
7473 15 18 2 0 0 0 0 | |
7474 16 19 1 0 0 0 0 | |
7475 17 20 1 0 0 0 0 | |
7476 17 21 1 6 0 0 0 | |
7477 19 22 1 0 0 0 0 | |
7478 19 23 2 0 0 0 0 | |
7479 20 24 2 0 0 0 0 | |
7480 20 25 1 0 0 0 0 | |
7481 24 26 1 0 0 0 0 | |
7482 25 27 2 0 0 0 0 | |
7483 26 28 2 0 0 0 0 | |
7484 4 5 1 0 0 0 0 | |
7485 7 11 1 0 0 0 0 | |
7486 27 28 1 0 0 0 0 | |
7487 2 29 1 6 0 0 0 | |
7488 5 30 1 6 0 0 0 | |
7489 M END | |
7490 > <Name> | |
7491 Cephaloglycin | |
7492 | |
7493 > <MolecularFormula> | |
7494 C18H19N3O6S | |
7495 | |
7496 > <MolecularWeight> | |
7497 405.42 | |
7498 | |
7499 > <ExactMass> | |
7500 405.0995 | |
7501 | |
7502 > <HeavyAtoms> | |
7503 28 | |
7504 | |
7505 > <Rings> | |
7506 3 | |
7507 | |
7508 > <AromaticRings> | |
7509 1 | |
7510 | |
7511 > <MolecularVolume> | |
7512 355.11 | |
7513 | |
7514 > <RotatableBonds> | |
7515 7 | |
7516 | |
7517 > <HydrogenBondDonors> | |
7518 3 | |
7519 | |
7520 > <HydrogenBondAcceptors> | |
7521 9 | |
7522 | |
7523 > <SLogP> | |
7524 1.13 | |
7525 | |
7526 > <SMR> | |
7527 101.69 | |
7528 | |
7529 > <TPSA> | |
7530 139.03 | |
7531 | |
7532 > <Fsp3Carbons> | |
7533 0.33 | |
7534 | |
7535 > <Sp3Carbons> | |
7536 6 | |
7537 | |
7538 > <MolecularComplexity> | |
7539 63 | |
7540 | |
7541 $$$$ | |
7542 Methandriol | |
7543 NPC 12051113412D | |
7544 | |
7545 25 28 0 0 1 0 999 V2000 | |
7546 1.9553 1.0338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7547 1.9877 1.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7548 2.4233 0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7549 1.9218 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7550 1.1439 -0.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7551 0.4193 -0.4206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7552 0.3986 -1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7553 -0.3260 -1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7554 -1.0299 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7555 -1.7545 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7556 -2.4584 -1.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7557 -3.1830 -1.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7558 -2.4377 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7559 -1.7131 0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7560 -1.0092 -0.3848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7561 -0.9885 0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7562 -0.2846 0.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7563 -0.2640 0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7564 0.4606 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7565 1.1645 0.7986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7566 1.1264 1.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7567 -0.2846 -0.8153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7568 0.4193 0.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7569 1.1439 -0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7570 2.6698 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7571 1 2 1 1 0 0 0 | |
7572 1 3 1 0 0 0 0 | |
7573 3 4 1 0 0 0 0 | |
7574 4 5 1 0 0 0 0 | |
7575 5 6 1 0 0 0 0 | |
7576 6 7 1 0 0 0 0 | |
7577 7 8 1 0 0 0 0 | |
7578 8 9 2 0 0 0 0 | |
7579 9 10 1 0 0 0 0 | |
7580 10 11 1 0 0 0 0 | |
7581 11 12 1 1 0 0 0 | |
7582 11 13 1 0 0 0 0 | |
7583 13 14 1 0 0 0 0 | |
7584 14 15 1 0 0 0 0 | |
7585 9 15 1 0 0 0 0 | |
7586 15 16 1 1 0 0 0 | |
7587 15 17 1 0 0 0 0 | |
7588 6 17 1 0 0 0 0 | |
7589 17 18 1 0 0 0 0 | |
7590 18 19 1 0 0 0 0 | |
7591 19 20 1 0 0 0 0 | |
7592 1 20 1 0 0 0 0 | |
7593 5 20 1 0 0 0 0 | |
7594 20 21 1 1 0 0 0 | |
7595 17 22 1 6 0 0 0 | |
7596 6 23 1 1 0 0 0 | |
7597 5 24 1 6 0 0 0 | |
7598 1 25 1 6 0 0 0 | |
7599 M END | |
7600 > <Name> | |
7601 Methandriol | |
7602 | |
7603 > <MolecularFormula> | |
7604 C20H32O2 | |
7605 | |
7606 > <MolecularWeight> | |
7607 304.47 | |
7608 | |
7609 > <ExactMass> | |
7610 304.2402 | |
7611 | |
7612 > <HeavyAtoms> | |
7613 22 | |
7614 | |
7615 > <Rings> | |
7616 4 | |
7617 | |
7618 > <AromaticRings> | |
7619 0 | |
7620 | |
7621 > <MolecularVolume> | |
7622 320.06 | |
7623 | |
7624 > <RotatableBonds> | |
7625 0 | |
7626 | |
7627 > <HydrogenBondDonors> | |
7628 2 | |
7629 | |
7630 > <HydrogenBondAcceptors> | |
7631 2 | |
7632 | |
7633 > <SLogP> | |
7634 4.63 | |
7635 | |
7636 > <SMR> | |
7637 89.36 | |
7638 | |
7639 > <TPSA> | |
7640 40.46 | |
7641 | |
7642 > <Fsp3Carbons> | |
7643 0.90 | |
7644 | |
7645 > <Sp3Carbons> | |
7646 18 | |
7647 | |
7648 > <MolecularComplexity> | |
7649 39 | |
7650 | |
7651 $$$$ | |
7652 Loteprednol | |
7653 NPC 12051113412D | |
7654 | |
7655 30 33 0 0 0 0 999 V2000 | |
7656 -2.9063 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7657 -3.6207 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7658 -3.6207 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7659 -2.9063 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7660 -2.1918 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7661 -1.4773 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7662 -0.7629 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7663 -0.7629 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7664 0.7362 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7665 1.2211 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7666 0.9912 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7667 2.0531 4.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7668 -2.1918 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7669 -2.1918 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7670 -1.4773 2.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7671 -0.0484 2.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7672 -0.0484 3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7673 -0.7629 0.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7674 -1.4773 1.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7675 0.7362 2.4675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7676 -0.0484 1.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7677 -1.4773 0.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7678 -0.7629 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7679 0.1651 0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7680 -4.3352 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7681 -2.0607 2.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7682 0.4391 3.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7683 1.7981 3.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7684 2.8601 4.3798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
7685 1.5612 2.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7686 1 2 2 0 0 0 0 | |
7687 1 13 1 0 0 0 0 | |
7688 2 3 1 0 0 0 0 | |
7689 3 4 1 0 0 0 0 | |
7690 4 5 2 0 0 0 0 | |
7691 19 13 1 0 0 0 0 | |
7692 13 5 1 0 0 0 0 | |
7693 5 6 1 0 0 0 0 | |
7694 6 7 1 0 0 0 0 | |
7695 7 18 1 0 0 0 0 | |
7696 18 21 1 0 0 0 0 | |
7697 19 18 1 0 0 0 0 | |
7698 15 19 1 0 0 0 0 | |
7699 8 15 1 0 0 0 0 | |
7700 8 16 1 0 0 0 0 | |
7701 20 16 1 0 0 0 0 | |
7702 16 21 1 0 0 0 0 | |
7703 21 9 1 0 0 0 0 | |
7704 20 10 1 0 0 0 0 | |
7705 9 10 1 0 0 0 0 | |
7706 3 25 2 0 0 0 0 | |
7707 20 11 1 1 0 0 0 | |
7708 11 28 1 0 0 0 0 | |
7709 28 12 1 0 0 0 0 | |
7710 11 27 2 0 0 0 0 | |
7711 12 29 1 0 0 0 0 | |
7712 13 14 1 1 0 0 0 | |
7713 15 26 1 1 0 0 0 | |
7714 16 17 1 1 0 0 0 | |
7715 18 23 1 1 0 0 0 | |
7716 19 22 1 6 0 0 0 | |
7717 20 30 1 6 0 0 0 | |
7718 21 24 1 6 0 0 0 | |
7719 M END | |
7720 > <Name> | |
7721 Loteprednol | |
7722 | |
7723 > <MolecularFormula> | |
7724 C21H27ClO5 | |
7725 | |
7726 > <MolecularWeight> | |
7727 394.89 | |
7728 | |
7729 > <ExactMass> | |
7730 394.1547 | |
7731 | |
7732 > <HeavyAtoms> | |
7733 27 | |
7734 | |
7735 > <Rings> | |
7736 4 | |
7737 | |
7738 > <AromaticRings> | |
7739 0 | |
7740 | |
7741 > <MolecularVolume> | |
7742 371.02 | |
7743 | |
7744 > <RotatableBonds> | |
7745 3 | |
7746 | |
7747 > <HydrogenBondDonors> | |
7748 2 | |
7749 | |
7750 > <HydrogenBondAcceptors> | |
7751 5 | |
7752 | |
7753 > <SLogP> | |
7754 3.31 | |
7755 | |
7756 > <SMR> | |
7757 100.79 | |
7758 | |
7759 > <TPSA> | |
7760 83.83 | |
7761 | |
7762 > <Fsp3Carbons> | |
7763 0.71 | |
7764 | |
7765 > <Sp3Carbons> | |
7766 15 | |
7767 | |
7768 > <MolecularComplexity> | |
7769 49 | |
7770 | |
7771 $$$$ | |
7772 Canrenone | |
7773 NPC 12051113412D | |
7774 | |
7775 28 32 0 0 0 0 999 V2000 | |
7776 2.9487 -0.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7777 3.7112 -0.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7778 3.7071 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7779 2.9420 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7780 2.4734 0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7781 1.4428 -0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7782 1.8442 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7783 1.4428 -1.8131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7784 0.7196 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7785 0.7196 -1.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7786 1.4428 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7787 -0.0070 -1.8131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7788 0.7840 -3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7789 -0.0070 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7790 -0.7369 -1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7791 -0.0070 -0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7792 -0.7369 -3.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7793 -1.4635 -1.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7794 -1.4635 -2.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7795 -2.2519 -3.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7796 1.4359 -1.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7797 0.7138 -2.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7798 2.1659 -2.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7799 2.1685 -0.5894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7800 2.1728 -1.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7801 2.9554 -1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7802 3.4351 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7803 4.3544 1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7804 25 8 1 0 0 0 0 | |
7805 6 9 1 0 0 0 0 | |
7806 8 10 1 0 0 0 0 | |
7807 8 11 1 0 0 0 0 | |
7808 10 12 1 0 0 0 0 | |
7809 11 13 2 0 0 0 0 | |
7810 12 14 1 0 0 0 0 | |
7811 12 15 1 0 0 0 0 | |
7812 12 16 1 1 0 0 0 | |
7813 14 17 2 0 0 0 0 | |
7814 15 18 1 0 0 0 0 | |
7815 17 19 1 0 0 0 0 | |
7816 19 20 2 0 0 0 0 | |
7817 9 10 1 0 0 0 0 | |
7818 13 14 1 0 0 0 0 | |
7819 18 19 1 0 0 0 0 | |
7820 3 4 1 0 0 0 0 | |
7821 8 21 1 1 0 0 0 | |
7822 4 5 1 0 0 0 0 | |
7823 10 22 1 6 0 0 0 | |
7824 1 5 1 6 0 0 0 | |
7825 25 23 1 6 0 0 0 | |
7826 24 25 1 0 0 0 0 | |
7827 1 2 1 1 0 0 0 | |
7828 2 3 1 0 0 0 0 | |
7829 24 6 1 0 0 0 0 | |
7830 25 26 1 0 0 0 0 | |
7831 26 27 1 0 0 0 0 | |
7832 27 1 1 0 0 0 0 | |
7833 1 24 1 0 0 0 0 | |
7834 24 7 1 1 0 0 0 | |
7835 3 28 2 0 0 0 0 | |
7836 M END | |
7837 > <Name> | |
7838 Canrenone | |
7839 | |
7840 > <MolecularFormula> | |
7841 C22H28O3 | |
7842 | |
7843 > <MolecularWeight> | |
7844 340.46 | |
7845 | |
7846 > <ExactMass> | |
7847 340.2038 | |
7848 | |
7849 > <HeavyAtoms> | |
7850 25 | |
7851 | |
7852 > <Rings> | |
7853 5 | |
7854 | |
7855 > <AromaticRings> | |
7856 0 | |
7857 | |
7858 > <MolecularVolume> | |
7859 343.17 | |
7860 | |
7861 > <RotatableBonds> | |
7862 0 | |
7863 | |
7864 > <HydrogenBondDonors> | |
7865 0 | |
7866 | |
7867 > <HydrogenBondAcceptors> | |
7868 3 | |
7869 | |
7870 > <SLogP> | |
7871 4.66 | |
7872 | |
7873 > <SMR> | |
7874 95.19 | |
7875 | |
7876 > <TPSA> | |
7877 45.44 | |
7878 | |
7879 > <Fsp3Carbons> | |
7880 0.73 | |
7881 | |
7882 > <Sp3Carbons> | |
7883 16 | |
7884 | |
7885 > <MolecularComplexity> | |
7886 40 | |
7887 | |
7888 $$$$ | |
7889 Cefalexin | |
7890 NPC 12051113412D | |
7891 | |
7892 24 26 0 0 1 0 999 V2000 | |
7893 -2.5578 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7894 -1.8434 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7895 -1.1289 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7896 -0.4144 1.4774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7897 -0.4144 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7898 -1.1289 0.2399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7899 -1.8434 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7900 0.4106 0.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7901 0.9939 0.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7902 0.7804 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7903 -0.0165 -0.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7904 1.3638 -1.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7905 2.1607 -1.0977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7906 1.1503 -2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7907 0.3534 -2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7908 0.1398 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7909 0.7232 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7910 1.5201 -3.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7911 1.7336 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7912 0.4106 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7913 0.9939 2.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7914 -1.1289 2.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7915 -1.8434 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7916 -0.4144 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7917 1 2 1 0 0 0 0 | |
7918 2 3 2 0 0 0 0 | |
7919 3 4 1 0 0 0 0 | |
7920 4 5 1 0 0 0 0 | |
7921 5 6 1 1 0 0 0 | |
7922 6 7 1 0 0 0 0 | |
7923 2 7 1 0 0 0 0 | |
7924 5 8 1 0 0 0 0 | |
7925 8 9 1 1 0 0 0 | |
7926 9 10 1 0 0 0 0 | |
7927 10 11 2 0 0 0 0 | |
7928 10 12 1 0 0 0 0 | |
7929 12 13 1 6 0 0 0 | |
7930 12 14 1 0 0 0 0 | |
7931 14 15 1 0 0 0 0 | |
7932 15 16 2 0 0 0 0 | |
7933 16 17 1 0 0 0 0 | |
7934 17 18 2 0 0 0 0 | |
7935 18 19 1 0 0 0 0 | |
7936 14 19 2 0 0 0 0 | |
7937 8 20 1 0 0 0 0 | |
7938 4 20 1 0 0 0 0 | |
7939 20 21 2 0 0 0 0 | |
7940 3 22 1 0 0 0 0 | |
7941 22 23 1 0 0 0 0 | |
7942 22 24 2 0 0 0 0 | |
7943 M END | |
7944 > <Name> | |
7945 Cefalexin | |
7946 | |
7947 > <MolecularFormula> | |
7948 C16H17N3O4S | |
7949 | |
7950 > <MolecularWeight> | |
7951 347.39 | |
7952 | |
7953 > <ExactMass> | |
7954 347.0940 | |
7955 | |
7956 > <HeavyAtoms> | |
7957 24 | |
7958 | |
7959 > <Rings> | |
7960 3 | |
7961 | |
7962 > <AromaticRings> | |
7963 1 | |
7964 | |
7965 > <MolecularVolume> | |
7966 305.57 | |
7967 | |
7968 > <RotatableBonds> | |
7969 4 | |
7970 | |
7971 > <HydrogenBondDonors> | |
7972 3 | |
7973 | |
7974 > <HydrogenBondAcceptors> | |
7975 7 | |
7976 | |
7977 > <SLogP> | |
7978 1.30 | |
7979 | |
7980 > <SMR> | |
7981 90.24 | |
7982 | |
7983 > <TPSA> | |
7984 112.73 | |
7985 | |
7986 > <Fsp3Carbons> | |
7987 0.31 | |
7988 | |
7989 > <Sp3Carbons> | |
7990 5 | |
7991 | |
7992 > <MolecularComplexity> | |
7993 60 | |
7994 | |
7995 $$$$ | |
7996 Cefoperazone | |
7997 NPC 12051113412D | |
7998 | |
7999 46 50 0 0 0 0 999 V2000 | |
8000 1.8888 -1.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8001 1.8888 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8002 2.6033 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8003 1.0638 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8004 1.0638 -0.3558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8005 2.6033 0.0567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8006 3.3177 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8007 2.6033 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8008 0.4804 -1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8009 0.4804 0.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8010 3.3177 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8011 4.0322 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8012 3.3177 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8013 1.8888 -2.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8014 0.2669 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8015 4.7467 -1.1808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8016 -0.7236 1.1411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8017 0.8503 1.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8018 5.4612 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8019 -0.9370 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8020 -1.3070 0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8021 6.2148 -1.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8022 5.5474 -2.4137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8023 -0.3537 2.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8024 -1.7339 2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8025 -2.1038 0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8026 6.7669 -1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8027 6.3864 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8028 6.3544 -2.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8029 -0.5672 3.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8030 -1.9475 2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8031 -2.6871 0.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8032 -2.3173 1.5681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8033 -1.3641 3.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8034 -2.4736 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8035 -3.4841 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8036 -1.5777 4.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8037 -3.0570 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8038 -1.6768 -0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8039 -4.0674 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8040 -3.8539 -0.9788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8041 -2.8434 -1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8042 -4.4373 -1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8043 -5.2341 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8044 1.8154 0.3711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8045 1.3795 0.4064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8046 1 2 1 0 0 0 0 | |
8047 1 3 1 0 0 0 0 | |
8048 1 4 1 0 0 0 0 | |
8049 2 5 1 0 0 0 0 | |
8050 2 6 1 0 0 0 0 | |
8051 3 7 2 0 0 0 0 | |
8052 3 8 1 0 0 0 0 | |
8053 4 9 2 0 0 0 0 | |
8054 5 10 1 1 0 0 0 | |
8055 6 11 1 0 0 0 0 | |
8056 7 12 1 0 0 0 0 | |
8057 8 13 1 0 0 0 0 | |
8058 8 14 2 0 0 0 0 | |
8059 10 15 1 0 0 0 0 | |
8060 12 16 1 0 0 0 0 | |
8061 15 17 1 0 0 0 0 | |
8062 15 18 2 0 0 0 0 | |
8063 16 19 1 0 0 0 0 | |
8064 17 20 1 6 0 0 0 | |
8065 17 21 1 0 0 0 0 | |
8066 19 22 1 0 0 0 0 | |
8067 19 23 2 0 0 0 0 | |
8068 20 24 2 0 0 0 0 | |
8069 20 25 1 0 0 0 0 | |
8070 21 26 1 0 0 0 0 | |
8071 22 27 1 0 0 0 0 | |
8072 22 28 1 0 0 0 0 | |
8073 23 29 1 0 0 0 0 | |
8074 24 30 1 0 0 0 0 | |
8075 25 31 2 0 0 0 0 | |
8076 26 32 1 0 0 0 0 | |
8077 26 33 2 0 0 0 0 | |
8078 30 34 2 0 0 0 0 | |
8079 32 35 1 0 0 0 0 | |
8080 32 36 1 0 0 0 0 | |
8081 34 37 1 0 0 0 0 | |
8082 35 38 1 0 0 0 0 | |
8083 35 39 2 0 0 0 0 | |
8084 36 40 1 0 0 0 0 | |
8085 38 41 1 0 0 0 0 | |
8086 38 42 2 0 0 0 0 | |
8087 41 43 1 0 0 0 0 | |
8088 43 44 1 0 0 0 0 | |
8089 4 5 1 0 0 0 0 | |
8090 7 11 1 0 0 0 0 | |
8091 27 29 2 0 0 0 0 | |
8092 31 34 1 0 0 0 0 | |
8093 40 41 1 0 0 0 0 | |
8094 2 45 1 6 0 0 0 | |
8095 5 46 1 6 0 0 0 | |
8096 M END | |
8097 > <Name> | |
8098 Cefoperazone | |
8099 | |
8100 > <MolecularFormula> | |
8101 C25H27N9O8S2 | |
8102 | |
8103 > <MolecularWeight> | |
8104 645.67 | |
8105 | |
8106 > <ExactMass> | |
8107 645.1424 | |
8108 | |
8109 > <HeavyAtoms> | |
8110 44 | |
8111 | |
8112 > <Rings> | |
8113 5 | |
8114 | |
8115 > <AromaticRings> | |
8116 2 | |
8117 | |
8118 > <MolecularVolume> | |
8119 532.12 | |
8120 | |
8121 > <RotatableBonds> | |
8122 11 | |
8123 | |
8124 > <HydrogenBondDonors> | |
8125 4 | |
8126 | |
8127 > <HydrogenBondAcceptors> | |
8128 17 | |
8129 | |
8130 > <SLogP> | |
8131 0.88 | |
8132 | |
8133 > <SMR> | |
8134 156.03 | |
8135 | |
8136 > <TPSA> | |
8137 220.26 | |
8138 | |
8139 > <Fsp3Carbons> | |
8140 0.40 | |
8141 | |
8142 > <Sp3Carbons> | |
8143 10 | |
8144 | |
8145 > <MolecularComplexity> | |
8146 92 | |
8147 | |
8148 $$$$ | |
8149 Ribostamycin | |
8150 NPC 12051113412D | |
8151 | |
8152 31 33 0 0 1 0 999 V2000 | |
8153 -1.5363 -2.7932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8154 -2.2507 -2.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8155 -2.2507 -1.5557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8156 -1.5363 -1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8157 -1.5363 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8158 -0.8218 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8159 -0.1073 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8160 -0.1073 -1.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8161 -0.8218 -1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8162 0.6071 -1.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8163 1.3216 -1.1432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8164 2.0361 -1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8165 1.3216 -0.3182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8166 2.0361 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8167 0.6071 0.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8168 0.6071 0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8169 1.3216 1.3318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8170 2.0753 0.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8171 2.6273 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8172 3.4478 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8173 3.7834 0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8174 2.2148 2.3238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8175 2.5504 3.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8176 1.4078 2.1523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8177 0.7947 2.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8178 -2.2507 0.0943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8179 -2.2507 0.9193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8180 -2.9652 -0.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8181 -3.6797 0.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8182 -2.9652 -1.1432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8183 -3.6797 -1.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8184 1 2 1 0 0 0 0 | |
8185 3 2 1 6 0 0 0 | |
8186 3 4 1 0 0 0 0 | |
8187 4 5 1 0 0 0 0 | |
8188 5 6 1 1 0 0 0 | |
8189 7 6 1 1 0 0 0 | |
8190 7 8 1 0 0 0 0 | |
8191 8 9 1 6 0 0 0 | |
8192 8 10 1 0 0 0 0 | |
8193 10 11 1 0 0 0 0 | |
8194 11 12 1 6 0 0 0 | |
8195 11 13 1 0 0 0 0 | |
8196 13 14 1 1 0 0 0 | |
8197 13 15 1 0 0 0 0 | |
8198 7 15 1 0 0 0 0 | |
8199 15 16 1 0 0 0 0 | |
8200 17 16 1 1 0 0 0 | |
8201 17 18 1 0 0 0 0 | |
8202 18 19 1 0 0 0 0 | |
8203 19 20 1 1 0 0 0 | |
8204 20 21 1 0 0 0 0 | |
8205 19 22 1 0 0 0 0 | |
8206 22 23 1 6 0 0 0 | |
8207 22 24 1 0 0 0 0 | |
8208 17 24 1 0 0 0 0 | |
8209 24 25 1 6 0 0 0 | |
8210 5 26 1 0 0 0 0 | |
8211 26 27 1 1 0 0 0 | |
8212 26 28 1 0 0 0 0 | |
8213 28 29 1 6 0 0 0 | |
8214 28 30 1 0 0 0 0 | |
8215 3 30 1 0 0 0 0 | |
8216 30 31 1 1 0 0 0 | |
8217 M END | |
8218 > <Name> | |
8219 Ribostamycin | |
8220 | |
8221 > <MolecularFormula> | |
8222 C17H34N4O10 | |
8223 | |
8224 > <MolecularWeight> | |
8225 454.47 | |
8226 | |
8227 > <ExactMass> | |
8228 454.2275 | |
8229 | |
8230 > <HeavyAtoms> | |
8231 31 | |
8232 | |
8233 > <Rings> | |
8234 3 | |
8235 | |
8236 > <AromaticRings> | |
8237 0 | |
8238 | |
8239 > <MolecularVolume> | |
8240 397.48 | |
8241 | |
8242 > <RotatableBonds> | |
8243 6 | |
8244 | |
8245 > <HydrogenBondDonors> | |
8246 10 | |
8247 | |
8248 > <HydrogenBondAcceptors> | |
8249 14 | |
8250 | |
8251 > <SLogP> | |
8252 -2.07 | |
8253 | |
8254 > <SMR> | |
8255 109.93 | |
8256 | |
8257 > <TPSA> | |
8258 266.52 | |
8259 | |
8260 > <Fsp3Carbons> | |
8261 1.00 | |
8262 | |
8263 > <Sp3Carbons> | |
8264 17 | |
8265 | |
8266 > <MolecularComplexity> | |
8267 50 | |
8268 | |
8269 $$$$ | |
8270 Sulbenicillin | |
8271 NPC 12051113412D | |
8272 | |
8273 28 30 0 0 0 0 999 V2000 | |
8274 2.6767 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8275 1.8886 1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8276 2.6767 1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8277 1.4037 0.5655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8278 0.6190 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8279 -0.2060 0.8205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8280 -0.2060 1.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8281 -0.7893 2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8282 0.6190 1.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8283 1.4037 1.9004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8284 1.6586 2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8285 2.4656 2.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8286 1.1066 3.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8287 0.6190 -0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8288 -0.9217 0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8289 -1.6349 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8290 -2.3506 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8291 -3.0639 0.8287 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8292 -3.7795 0.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8293 -2.4614 1.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8294 -3.6275 1.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8295 -1.6326 1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8296 -2.3530 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8297 -3.0674 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8298 -3.0674 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8299 -2.3530 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8300 -1.6385 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8301 -1.6385 -0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8302 1 2 1 0 0 0 0 | |
8303 2 3 1 0 0 0 0 | |
8304 2 4 1 0 0 0 0 | |
8305 4 5 1 0 0 0 0 | |
8306 5 6 1 0 0 0 0 | |
8307 6 7 1 0 0 0 0 | |
8308 7 8 2 0 0 0 0 | |
8309 7 9 1 0 0 0 0 | |
8310 5 9 1 0 0 0 0 | |
8311 9 10 1 0 0 0 0 | |
8312 2 10 1 0 0 0 0 | |
8313 10 11 1 1 0 0 0 | |
8314 11 12 1 0 0 0 0 | |
8315 11 13 2 0 0 0 0 | |
8316 5 14 1 1 0 0 0 | |
8317 6 15 1 6 0 0 0 | |
8318 15 16 1 0 0 0 0 | |
8319 16 17 1 0 0 0 0 | |
8320 17 18 1 0 0 0 0 | |
8321 18 19 1 0 0 0 0 | |
8322 18 20 2 0 0 0 0 | |
8323 18 21 2 0 0 0 0 | |
8324 16 22 2 0 0 0 0 | |
8325 17 23 1 0 0 0 0 | |
8326 23 24 1 0 0 0 0 | |
8327 23 28 2 0 0 0 0 | |
8328 24 25 2 0 0 0 0 | |
8329 25 26 1 0 0 0 0 | |
8330 26 27 2 0 0 0 0 | |
8331 27 28 1 0 0 0 0 | |
8332 M END | |
8333 > <Name> | |
8334 Sulbenicillin | |
8335 | |
8336 > <MolecularFormula> | |
8337 C16H18N2O7S2 | |
8338 | |
8339 > <MolecularWeight> | |
8340 414.45 | |
8341 | |
8342 > <ExactMass> | |
8343 414.0555 | |
8344 | |
8345 > <HeavyAtoms> | |
8346 27 | |
8347 | |
8348 > <Rings> | |
8349 3 | |
8350 | |
8351 > <AromaticRings> | |
8352 1 | |
8353 | |
8354 > <MolecularVolume> | |
8355 342.09 | |
8356 | |
8357 > <RotatableBonds> | |
8358 5 | |
8359 | |
8360 > <HydrogenBondDonors> | |
8361 3 | |
8362 | |
8363 > <HydrogenBondAcceptors> | |
8364 9 | |
8365 | |
8366 > <SLogP> | |
8367 2.64 | |
8368 | |
8369 > <SMR> | |
8370 98.34 | |
8371 | |
8372 > <TPSA> | |
8373 141.08 | |
8374 | |
8375 > <Fsp3Carbons> | |
8376 0.44 | |
8377 | |
8378 > <Sp3Carbons> | |
8379 7 | |
8380 | |
8381 > <MolecularComplexity> | |
8382 75 | |
8383 | |
8384 $$$$ | |
8385 Topterone | |
8386 NPC 12051113412D | |
8387 | |
8388 27 30 0 0 0 0 999 V2000 | |
8389 0.2712 -0.6337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8390 0.9848 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8391 -0.4425 -0.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8392 0.2712 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8393 0.9848 0.5994 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8394 1.7784 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8395 -1.1504 -0.6337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8396 -0.4425 0.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8397 -0.4425 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8398 1.7784 0.8564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8399 0.2712 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8400 0.9906 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8401 2.2579 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8402 -1.1504 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8403 -1.8726 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8404 -1.1504 0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8405 1.4387 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8406 2.4920 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8407 -1.8726 -1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8408 -2.5948 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8409 1.9268 2.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8410 -2.5948 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8411 1.5843 3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8412 -3.3027 -1.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8413 0.9906 -0.9078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8414 -0.4339 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8415 0.2712 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8416 1 2 1 0 0 0 0 | |
8417 1 3 1 0 0 0 0 | |
8418 1 4 1 0 0 0 0 | |
8419 2 5 1 0 0 0 0 | |
8420 2 6 1 0 0 0 0 | |
8421 3 7 1 0 0 0 0 | |
8422 3 8 1 0 0 0 0 | |
8423 4 9 1 0 0 0 0 | |
8424 5 10 1 0 0 0 0 | |
8425 5 11 1 0 0 0 0 | |
8426 5 12 1 1 0 0 0 | |
8427 6 13 1 0 0 0 0 | |
8428 7 14 1 0 0 0 0 | |
8429 7 15 1 0 0 0 0 | |
8430 7 16 1 1 0 0 0 | |
8431 10 17 1 6 0 0 0 | |
8432 10 18 1 1 0 0 0 | |
8433 14 19 2 0 0 0 0 | |
8434 15 20 1 0 0 0 0 | |
8435 17 21 1 0 0 0 0 | |
8436 19 22 1 0 0 0 0 | |
8437 21 23 1 0 0 0 0 | |
8438 22 24 2 0 0 0 0 | |
8439 8 11 1 0 0 0 0 | |
8440 9 14 1 0 0 0 0 | |
8441 10 13 1 0 0 0 0 | |
8442 20 22 1 0 0 0 0 | |
8443 2 25 1 6 0 0 0 | |
8444 3 26 1 6 0 0 0 | |
8445 1 27 1 1 0 0 0 | |
8446 M END | |
8447 > <Name> | |
8448 Topterone | |
8449 | |
8450 > <MolecularFormula> | |
8451 C22H34O2 | |
8452 | |
8453 > <MolecularWeight> | |
8454 330.50 | |
8455 | |
8456 > <ExactMass> | |
8457 330.2559 | |
8458 | |
8459 > <HeavyAtoms> | |
8460 24 | |
8461 | |
8462 > <Rings> | |
8463 4 | |
8464 | |
8465 > <AromaticRings> | |
8466 0 | |
8467 | |
8468 > <MolecularVolume> | |
8469 352.02 | |
8470 | |
8471 > <RotatableBonds> | |
8472 2 | |
8473 | |
8474 > <HydrogenBondDonors> | |
8475 1 | |
8476 | |
8477 > <HydrogenBondAcceptors> | |
8478 2 | |
8479 | |
8480 > <SLogP> | |
8481 5.34 | |
8482 | |
8483 > <SMR> | |
8484 97.08 | |
8485 | |
8486 > <TPSA> | |
8487 37.30 | |
8488 | |
8489 > <Fsp3Carbons> | |
8490 0.86 | |
8491 | |
8492 > <Sp3Carbons> | |
8493 19 | |
8494 | |
8495 > <MolecularComplexity> | |
8496 42 | |
8497 | |
8498 $$$$ | |
8499 Estriol succinate | |
8500 NPC 12051113412D | |
8501 | |
8502 35 38 0 0 1 0 999 V2000 | |
8503 -0.7234 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8504 -0.6646 0.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8505 -1.3791 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8506 -2.0936 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8507 -2.0936 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8508 -1.3791 -0.8082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8509 -1.3791 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8510 -2.0936 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8511 -2.8080 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8512 -3.5225 -2.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8513 -4.2370 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8514 -4.9514 -2.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8515 -4.2370 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8516 -3.5225 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8517 -2.8080 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8518 -0.6646 -0.3957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8519 0.1200 -0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8520 0.6049 0.0168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8521 1.4299 0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8522 1.8424 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8523 1.4299 -1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8524 2.6674 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8525 3.0799 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8526 3.9049 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8527 4.3174 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8528 4.3174 -2.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8529 0.1200 0.6842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8530 0.3749 1.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8531 1.1819 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8532 1.7339 1.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8533 1.4369 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8534 2.2438 2.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8535 2.4988 3.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8536 1.9467 3.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8537 3.3057 3.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8538 2 1 1 1 0 0 0 | |
8539 2 3 1 0 0 0 0 | |
8540 3 4 1 0 0 0 0 | |
8541 4 5 1 0 0 0 0 | |
8542 5 6 1 0 0 0 0 | |
8543 6 7 1 6 0 0 0 | |
8544 7 8 1 0 0 0 0 | |
8545 8 9 1 0 0 0 0 | |
8546 9 10 1 0 0 0 0 | |
8547 10 11 2 0 0 0 0 | |
8548 11 12 1 0 0 0 0 | |
8549 11 13 1 0 0 0 0 | |
8550 13 14 2 0 0 0 0 | |
8551 14 15 1 0 0 0 0 | |
8552 5 15 1 6 0 0 0 | |
8553 9 15 2 0 0 0 0 | |
8554 6 16 1 0 0 0 0 | |
8555 2 16 1 0 0 0 0 | |
8556 16 17 1 1 0 0 0 | |
8557 17 18 1 0 0 0 0 | |
8558 18 19 1 6 0 0 0 | |
8559 19 20 1 0 0 0 0 | |
8560 20 21 2 0 0 0 0 | |
8561 20 22 1 0 0 0 0 | |
8562 22 23 1 0 0 0 0 | |
8563 23 24 1 0 0 0 0 | |
8564 24 25 1 0 0 0 0 | |
8565 24 26 2 0 0 0 0 | |
8566 18 27 1 0 0 0 0 | |
8567 2 27 1 0 0 0 0 | |
8568 27 28 1 1 0 0 0 | |
8569 28 29 1 0 0 0 0 | |
8570 29 30 2 0 0 0 0 | |
8571 29 31 1 0 0 0 0 | |
8572 31 32 1 0 0 0 0 | |
8573 32 33 1 0 0 0 0 | |
8574 33 34 1 0 0 0 0 | |
8575 33 35 2 0 0 0 0 | |
8576 M END | |
8577 > <Name> | |
8578 Estriol succinate | |
8579 | |
8580 > <MolecularFormula> | |
8581 C26H32O9 | |
8582 | |
8583 > <MolecularWeight> | |
8584 488.53 | |
8585 | |
8586 > <ExactMass> | |
8587 488.2046 | |
8588 | |
8589 > <HeavyAtoms> | |
8590 35 | |
8591 | |
8592 > <Rings> | |
8593 4 | |
8594 | |
8595 > <AromaticRings> | |
8596 1 | |
8597 | |
8598 > <MolecularVolume> | |
8599 458.65 | |
8600 | |
8601 > <RotatableBonds> | |
8602 10 | |
8603 | |
8604 > <HydrogenBondDonors> | |
8605 3 | |
8606 | |
8607 > <HydrogenBondAcceptors> | |
8608 9 | |
8609 | |
8610 > <SLogP> | |
8611 3.98 | |
8612 | |
8613 > <SMR> | |
8614 122.63 | |
8615 | |
8616 > <TPSA> | |
8617 147.43 | |
8618 | |
8619 > <Fsp3Carbons> | |
8620 0.62 | |
8621 | |
8622 > <Sp3Carbons> | |
8623 16 | |
8624 | |
8625 > <MolecularComplexity> | |
8626 45 | |
8627 | |
8628 $$$$ | |
8629 Disopyramide | |
8630 NPC 12051113412D | |
8631 | |
8632 25 26 0 0 0 0 999 V2000 | |
8633 1.2071 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8634 0.4926 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8635 0.4926 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8636 -0.2218 -1.6665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8637 -0.2218 -0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8638 0.4926 -0.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8639 0.4926 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8640 1.3176 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8641 1.7301 1.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8642 1.7301 -0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8643 0.4926 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8644 1.2071 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8645 1.2071 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8646 0.4926 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8647 -0.2218 2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8648 -0.2218 1.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8649 -0.3324 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8650 -0.7449 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8651 -1.5699 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8652 -1.9824 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8653 -1.5699 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8654 -0.7449 -0.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8655 -0.9363 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8656 -1.6508 -1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8657 -0.9363 -2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8658 1 2 1 0 0 0 0 | |
8659 2 3 1 0 0 0 0 | |
8660 2 4 1 0 0 0 0 | |
8661 4 5 1 0 0 0 0 | |
8662 5 6 1 0 0 0 0 | |
8663 6 7 1 0 0 0 0 | |
8664 7 8 1 0 0 0 0 | |
8665 8 9 1 0 0 0 0 | |
8666 8 10 2 0 0 0 0 | |
8667 7 11 1 0 0 0 0 | |
8668 11 12 1 0 0 0 0 | |
8669 12 13 2 0 0 0 0 | |
8670 13 14 1 0 0 0 0 | |
8671 14 15 2 0 0 0 0 | |
8672 15 16 1 0 0 0 0 | |
8673 11 16 2 0 0 0 0 | |
8674 7 17 1 0 0 0 0 | |
8675 17 18 1 0 0 0 0 | |
8676 18 19 2 0 0 0 0 | |
8677 19 20 1 0 0 0 0 | |
8678 20 21 2 0 0 0 0 | |
8679 21 22 1 0 0 0 0 | |
8680 17 22 2 0 0 0 0 | |
8681 4 23 1 0 0 0 0 | |
8682 23 24 1 0 0 0 0 | |
8683 23 25 1 0 0 0 0 | |
8684 M END | |
8685 > <Name> | |
8686 Disopyramide | |
8687 | |
8688 > <MolecularFormula> | |
8689 C21H29N3O | |
8690 | |
8691 > <MolecularWeight> | |
8692 339.47 | |
8693 | |
8694 > <ExactMass> | |
8695 339.2311 | |
8696 | |
8697 > <HeavyAtoms> | |
8698 25 | |
8699 | |
8700 > <Rings> | |
8701 2 | |
8702 | |
8703 > <AromaticRings> | |
8704 2 | |
8705 | |
8706 > <MolecularVolume> | |
8707 348.65 | |
8708 | |
8709 > <RotatableBonds> | |
8710 8 | |
8711 | |
8712 > <HydrogenBondDonors> | |
8713 1 | |
8714 | |
8715 > <HydrogenBondAcceptors> | |
8716 4 | |
8717 | |
8718 > <SLogP> | |
8719 4.22 | |
8720 | |
8721 > <SMR> | |
8722 103.76 | |
8723 | |
8724 > <TPSA> | |
8725 59.22 | |
8726 | |
8727 > <Fsp3Carbons> | |
8728 0.43 | |
8729 | |
8730 > <Sp3Carbons> | |
8731 9 | |
8732 | |
8733 > <MolecularComplexity> | |
8734 58 | |
8735 | |
8736 $$$$ | |
8737 Benzthiazide | |
8738 NPC 12051113412D | |
8739 | |
8740 26 28 0 0 0 0 999 V2000 | |
8741 -3.1055 0.9066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8742 -2.6930 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8743 -2.2805 2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8744 -3.4075 2.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8745 -1.9785 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8746 -1.2641 1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8747 -0.5496 1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8748 -0.5496 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8749 0.1649 -0.0289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8750 0.8793 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8751 1.5938 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8752 1.5938 -0.8539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8753 2.3083 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8754 2.3083 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8755 1.5938 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8756 1.5938 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8757 2.3083 -3.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8758 3.0228 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8759 3.0228 -2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8760 0.8793 1.2086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8761 0.1649 1.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8762 -0.0789 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8763 0.4087 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8764 -1.2641 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8765 -1.9785 0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8766 -2.6930 -0.0289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8767 1 2 1 0 0 0 0 | |
8768 2 3 2 0 0 0 0 | |
8769 2 4 2 0 0 0 0 | |
8770 2 5 1 0 0 0 0 | |
8771 5 6 1 0 0 0 0 | |
8772 6 7 2 0 0 0 0 | |
8773 7 8 1 0 0 0 0 | |
8774 8 9 1 0 0 0 0 | |
8775 9 10 1 0 0 0 0 | |
8776 10 11 1 0 0 0 0 | |
8777 11 12 1 0 0 0 0 | |
8778 12 13 1 0 0 0 0 | |
8779 13 14 1 0 0 0 0 | |
8780 14 15 1 0 0 0 0 | |
8781 15 16 2 0 0 0 0 | |
8782 16 17 1 0 0 0 0 | |
8783 17 18 2 0 0 0 0 | |
8784 18 19 1 0 0 0 0 | |
8785 14 19 2 0 0 0 0 | |
8786 10 20 2 0 0 0 0 | |
8787 20 21 1 0 0 0 0 | |
8788 7 21 1 0 0 0 0 | |
8789 21 22 2 0 0 0 0 | |
8790 21 23 2 0 0 0 0 | |
8791 8 24 2 0 0 0 0 | |
8792 24 25 1 0 0 0 0 | |
8793 5 25 2 0 0 0 0 | |
8794 25 26 1 0 0 0 0 | |
8795 M END | |
8796 > <Name> | |
8797 Benzthiazide | |
8798 | |
8799 > <MolecularFormula> | |
8800 C15H14ClN3O4S3 | |
8801 | |
8802 > <MolecularWeight> | |
8803 431.94 | |
8804 | |
8805 > <ExactMass> | |
8806 430.9835 | |
8807 | |
8808 > <HeavyAtoms> | |
8809 26 | |
8810 | |
8811 > <Rings> | |
8812 3 | |
8813 | |
8814 > <AromaticRings> | |
8815 2 | |
8816 | |
8817 > <MolecularVolume> | |
8818 329.60 | |
8819 | |
8820 > <RotatableBonds> | |
8821 5 | |
8822 | |
8823 > <HydrogenBondDonors> | |
8824 2 | |
8825 | |
8826 > <HydrogenBondAcceptors> | |
8827 7 | |
8828 | |
8829 > <SLogP> | |
8830 4.88 | |
8831 | |
8832 > <SMR> | |
8833 104.25 | |
8834 | |
8835 > <TPSA> | |
8836 118.69 | |
8837 | |
8838 > <Fsp3Carbons> | |
8839 0.13 | |
8840 | |
8841 > <Sp3Carbons> | |
8842 2 | |
8843 | |
8844 > <MolecularComplexity> | |
8845 73 | |
8846 | |
8847 $$$$ | |
8848 Ezetimibe | |
8849 NPC 12051113412D | |
8850 | |
8851 30 33 0 0 0 0 999 V2000 | |
8852 1.3898 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8853 1.3886 -3.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8854 2.1032 -4.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8855 2.8194 -3.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8856 2.8165 -2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8857 2.1014 -2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8858 3.5280 -4.2320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8859 4.2404 -3.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8860 3.5297 -5.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8861 4.9526 -4.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8862 5.6649 -3.8112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8863 6.4630 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8864 6.6721 -3.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8865 5.8739 -3.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8866 7.3816 -2.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8867 8.0984 -3.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8868 8.8099 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8869 8.8057 -1.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8870 8.0842 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8871 7.3756 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8872 5.4587 -2.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8873 5.8688 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8874 5.4532 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8875 4.6275 -0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8876 4.2194 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8877 4.6374 -2.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8878 6.8794 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8879 0.6755 -2.5825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
8880 4.2103 -0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8881 9.5171 -1.5564 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
8882 4 7 1 0 0 0 0 | |
8883 3 4 2 0 0 0 0 | |
8884 15 16 2 0 0 0 0 | |
8885 7 8 1 0 0 0 0 | |
8886 16 17 1 0 0 0 0 | |
8887 17 18 2 0 0 0 0 | |
8888 7 9 1 6 0 0 0 | |
8889 18 19 1 0 0 0 0 | |
8890 4 5 1 0 0 0 0 | |
8891 19 20 2 0 0 0 0 | |
8892 20 15 1 0 0 0 0 | |
8893 13 15 1 0 0 0 0 | |
8894 8 10 1 0 0 0 0 | |
8895 2 3 1 0 0 0 0 | |
8896 21 22 2 0 0 0 0 | |
8897 11 10 1 6 0 0 0 | |
8898 22 23 1 0 0 0 0 | |
8899 11 12 1 0 0 0 0 | |
8900 23 24 2 0 0 0 0 | |
8901 5 6 2 0 0 0 0 | |
8902 24 25 1 0 0 0 0 | |
8903 6 1 1 0 0 0 0 | |
8904 25 26 2 0 0 0 0 | |
8905 26 21 1 0 0 0 0 | |
8906 14 21 1 1 0 0 0 | |
8907 1 2 2 0 0 0 0 | |
8908 12 27 2 0 0 0 0 | |
8909 12 13 1 0 0 0 0 | |
8910 1 28 1 0 0 0 0 | |
8911 13 14 1 0 0 0 0 | |
8912 24 29 1 0 0 0 0 | |
8913 14 11 1 0 0 0 0 | |
8914 18 30 1 0 0 0 0 | |
8915 M END | |
8916 > <Name> | |
8917 Ezetimibe | |
8918 | |
8919 > <MolecularFormula> | |
8920 C24H21F2NO3 | |
8921 | |
8922 > <MolecularWeight> | |
8923 409.43 | |
8924 | |
8925 > <ExactMass> | |
8926 409.1489 | |
8927 | |
8928 > <HeavyAtoms> | |
8929 30 | |
8930 | |
8931 > <Rings> | |
8932 4 | |
8933 | |
8934 > <AromaticRings> | |
8935 3 | |
8936 | |
8937 > <MolecularVolume> | |
8938 364.73 | |
8939 | |
8940 > <RotatableBonds> | |
8941 6 | |
8942 | |
8943 > <HydrogenBondDonors> | |
8944 2 | |
8945 | |
8946 > <HydrogenBondAcceptors> | |
8947 4 | |
8948 | |
8949 > <SLogP> | |
8950 4.89 | |
8951 | |
8952 > <SMR> | |
8953 108.82 | |
8954 | |
8955 > <TPSA> | |
8956 60.77 | |
8957 | |
8958 > <Fsp3Carbons> | |
8959 0.21 | |
8960 | |
8961 > <Sp3Carbons> | |
8962 5 | |
8963 | |
8964 > <MolecularComplexity> | |
8965 57 | |
8966 | |
8967 $$$$ | |
8968 Thiamphenicol | |
8969 NPC 12051113412D | |
8970 | |
8971 25 25 0 0 1 0 999 V2000 | |
8972 0.3106 -2.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8973 -0.5144 -2.5740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8974 -1.3394 -2.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8975 -0.5144 -3.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8976 -0.5144 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8977 0.2001 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8978 0.2001 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8979 -0.5144 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8980 -1.2289 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8981 -1.2289 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8982 -0.5144 0.7260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8983 -1.2289 1.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8984 0.2001 1.1385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8985 0.9145 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8986 0.9145 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8987 1.6290 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8988 2.3435 -0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8989 1.6290 -1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8990 2.3435 -1.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8991 0.2001 1.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8992 -0.5144 2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8993 -1.2289 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8994 -0.5144 3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8995 0.2001 3.6135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8996 -1.2289 3.6135 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8997 1 2 1 0 0 0 0 | |
8998 2 3 2 0 0 0 0 | |
8999 2 4 2 0 0 0 0 | |
9000 2 5 1 0 0 0 0 | |
9001 5 6 1 0 0 0 0 | |
9002 6 7 2 0 0 0 0 | |
9003 7 8 1 0 0 0 0 | |
9004 8 9 2 0 0 0 0 | |
9005 9 10 1 0 0 0 0 | |
9006 5 10 2 0 0 0 0 | |
9007 8 11 1 0 0 0 0 | |
9008 11 12 1 1 0 0 0 | |
9009 11 13 1 0 0 0 0 | |
9010 13 14 1 0 0 0 0 | |
9011 14 15 1 0 0 0 0 | |
9012 15 16 1 0 0 0 0 | |
9013 16 17 2 0 0 0 0 | |
9014 16 18 1 0 0 0 0 | |
9015 18 19 1 0 0 0 0 | |
9016 13 20 1 6 0 0 0 | |
9017 20 21 1 0 0 0 0 | |
9018 21 22 2 0 0 0 0 | |
9019 21 23 1 0 0 0 0 | |
9020 23 24 1 0 0 0 0 | |
9021 23 25 1 0 0 0 0 | |
9022 M END | |
9023 > <Name> | |
9024 Thiamphenicol | |
9025 | |
9026 > <MolecularFormula> | |
9027 C14H18Cl2N2O6S | |
9028 | |
9029 > <MolecularWeight> | |
9030 413.27 | |
9031 | |
9032 > <ExactMass> | |
9033 412.0263 | |
9034 | |
9035 > <HeavyAtoms> | |
9036 25 | |
9037 | |
9038 > <Rings> | |
9039 1 | |
9040 | |
9041 > <AromaticRings> | |
9042 1 | |
9043 | |
9044 > <MolecularVolume> | |
9045 337.97 | |
9046 | |
9047 > <RotatableBonds> | |
9048 9 | |
9049 | |
9050 > <HydrogenBondDonors> | |
9051 3 | |
9052 | |
9053 > <HydrogenBondAcceptors> | |
9054 8 | |
9055 | |
9056 > <SLogP> | |
9057 2.14 | |
9058 | |
9059 > <SMR> | |
9060 94.00 | |
9061 | |
9062 > <TPSA> | |
9063 135.79 | |
9064 | |
9065 > <Fsp3Carbons> | |
9066 0.43 | |
9067 | |
9068 > <Sp3Carbons> | |
9069 6 | |
9070 | |
9071 > <MolecularComplexity> | |
9072 69 | |
9073 | |
9074 $$$$ | |
9075 Methylergometrine | |
9076 NPC 12051113412D | |
9077 | |
9078 25 28 0 0 1 0 999 V2000 | |
9079 3.5795 -1.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9080 2.9244 -1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9081 2.8616 -0.4364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9082 3.6357 -0.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9083 4.3632 -0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9084 2.1217 -0.0731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9085 1.3876 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9086 1.3897 -1.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9087 0.7514 0.0766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9088 0.7871 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9089 0.0911 1.3434 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
9090 0.1010 2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9091 -0.6441 0.9614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9092 -1.3503 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9093 -2.0844 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9094 -2.8837 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9095 -3.3479 0.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9096 -2.8373 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9097 -2.9270 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9098 -2.2602 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9099 -1.5033 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9100 -1.4132 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9101 -0.6781 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9102 0.0199 -0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9103 -2.0844 0.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9104 1 2 1 0 0 0 0 | |
9105 2 3 1 0 0 0 0 | |
9106 3 4 1 0 0 0 0 | |
9107 4 5 1 0 0 0 0 | |
9108 3 6 1 6 0 0 0 | |
9109 6 7 1 0 0 0 0 | |
9110 7 8 2 0 0 0 0 | |
9111 9 7 1 6 0 0 0 | |
9112 9 10 1 0 0 0 0 | |
9113 10 11 1 0 0 0 0 | |
9114 11 12 1 0 0 0 0 | |
9115 13 11 1 1 0 0 0 | |
9116 13 14 1 0 0 0 0 | |
9117 14 15 1 0 0 0 0 | |
9118 15 16 2 0 0 0 0 | |
9119 16 17 1 0 0 0 0 | |
9120 17 18 1 0 0 0 0 | |
9121 18 19 1 0 0 0 0 | |
9122 19 20 2 0 0 0 0 | |
9123 20 21 1 0 0 0 0 | |
9124 21 22 2 0 0 0 0 | |
9125 22 23 1 0 0 0 0 | |
9126 13 23 1 0 0 0 0 | |
9127 23 24 2 0 0 0 0 | |
9128 9 24 1 0 0 0 0 | |
9129 22 25 1 0 0 0 0 | |
9130 15 25 1 0 0 0 0 | |
9131 18 25 2 0 0 0 0 | |
9132 M END | |
9133 > <Name> | |
9134 Methylergometrine | |
9135 | |
9136 > <MolecularFormula> | |
9137 C20H25N3O2 | |
9138 | |
9139 > <MolecularWeight> | |
9140 339.43 | |
9141 | |
9142 > <ExactMass> | |
9143 339.1947 | |
9144 | |
9145 > <HeavyAtoms> | |
9146 25 | |
9147 | |
9148 > <Rings> | |
9149 4 | |
9150 | |
9151 > <AromaticRings> | |
9152 2 | |
9153 | |
9154 > <MolecularVolume> | |
9155 318.06 | |
9156 | |
9157 > <RotatableBonds> | |
9158 4 | |
9159 | |
9160 > <HydrogenBondDonors> | |
9161 3 | |
9162 | |
9163 > <HydrogenBondAcceptors> | |
9164 5 | |
9165 | |
9166 > <SLogP> | |
9167 2.91 | |
9168 | |
9169 > <SMR> | |
9170 101.13 | |
9171 | |
9172 > <TPSA> | |
9173 68.36 | |
9174 | |
9175 > <Fsp3Carbons> | |
9176 0.45 | |
9177 | |
9178 > <Sp3Carbons> | |
9179 9 | |
9180 | |
9181 > <MolecularComplexity> | |
9182 70 | |
9183 | |
9184 $$$$ | |
9185 Loxoribine | |
9186 NPC 12051113412D | |
9187 | |
9188 24 26 0 0 0 0 999 V2000 | |
9189 0.7236 0.2012 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
9190 0.0077 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9191 0.7313 -1.6135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9192 1.4433 0.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9193 0.0038 1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9194 -0.7081 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9195 -0.2902 -1.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9196 0.3328 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9197 1.4395 1.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9198 2.1553 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9199 -0.7081 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9200 -1.4201 0.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9201 -1.3195 -1.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9202 -0.9403 -2.3952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9203 0.5533 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9204 2.0161 2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9205 -1.4201 1.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9206 -0.7120 2.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9207 -2.1321 0.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9208 -1.9309 -1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9209 -1.2189 -3.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9210 2.8092 1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9211 -2.8054 -1.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9212 3.3897 2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9213 1 2 1 0 0 0 0 | |
9214 3 1 1 1 0 0 0 | |
9215 1 4 1 0 0 0 0 | |
9216 2 5 2 0 0 0 0 | |
9217 2 6 1 0 0 0 0 | |
9218 3 7 1 0 0 0 0 | |
9219 3 8 1 0 0 0 0 | |
9220 4 9 1 0 0 0 0 | |
9221 4 10 2 0 0 0 0 | |
9222 5 11 1 0 0 0 0 | |
9223 6 12 2 0 0 0 0 | |
9224 7 13 1 0 0 0 0 | |
9225 8 14 1 0 0 0 0 | |
9226 8 15 1 6 0 0 0 | |
9227 9 16 1 0 0 0 0 | |
9228 11 17 1 0 0 0 0 | |
9229 11 18 2 0 0 0 0 | |
9230 12 19 1 0 0 0 0 | |
9231 13 20 1 1 0 0 0 | |
9232 14 21 1 6 0 0 0 | |
9233 16 22 1 0 0 0 0 | |
9234 20 23 1 0 0 0 0 | |
9235 22 24 2 0 0 0 0 | |
9236 5 9 1 0 0 0 0 | |
9237 12 17 1 0 0 0 0 | |
9238 13 14 1 0 0 0 0 | |
9239 M END | |
9240 > <Name> | |
9241 Loxoribine | |
9242 | |
9243 > <MolecularFormula> | |
9244 C13H17N5O6 | |
9245 | |
9246 > <MolecularWeight> | |
9247 339.30 | |
9248 | |
9249 > <ExactMass> | |
9250 339.1179 | |
9251 | |
9252 > <HeavyAtoms> | |
9253 24 | |
9254 | |
9255 > <Rings> | |
9256 3 | |
9257 | |
9258 > <AromaticRings> | |
9259 2 | |
9260 | |
9261 > <MolecularVolume> | |
9262 269.12 | |
9263 | |
9264 > <RotatableBonds> | |
9265 4 | |
9266 | |
9267 > <HydrogenBondDonors> | |
9268 5 | |
9269 | |
9270 > <HydrogenBondAcceptors> | |
9271 11 | |
9272 | |
9273 > <SLogP> | |
9274 0.05 | |
9275 | |
9276 > <SMR> | |
9277 84.41 | |
9278 | |
9279 > <TPSA> | |
9280 170.69 | |
9281 | |
9282 > <Fsp3Carbons> | |
9283 0.46 | |
9284 | |
9285 > <Sp3Carbons> | |
9286 6 | |
9287 | |
9288 > <MolecularComplexity> | |
9289 76 | |
9290 | |
9291 $$$$ | |
9292 Drostanolone | |
9293 NPC 12051113412D | |
9294 | |
9295 22 25 0 0 1 0 999 V2000 | |
9296 -2.9016 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9297 -2.1871 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9298 -1.4727 -0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9299 -0.7582 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9300 -0.7582 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9301 -0.7582 1.1534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9302 -0.0437 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9303 0.6708 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9304 0.6708 0.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9305 1.3852 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9306 2.1698 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9307 2.6548 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9308 2.1698 -1.1640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9309 2.4248 -1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9310 1.3852 -0.9091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9311 1.3265 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9312 0.6708 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9313 -0.0437 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9314 -0.0437 -0.0841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9315 -1.4727 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9316 -2.1871 1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9317 -2.9016 1.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9318 2 1 1 1 0 0 0 | |
9319 2 3 1 0 0 0 0 | |
9320 3 4 1 0 0 0 0 | |
9321 4 5 1 6 0 0 0 | |
9322 4 6 1 0 0 0 0 | |
9323 6 7 1 0 0 0 0 | |
9324 7 8 1 0 0 0 0 | |
9325 9 8 1 1 0 0 0 | |
9326 9 10 1 0 0 0 0 | |
9327 10 11 1 6 0 0 0 | |
9328 11 12 1 0 0 0 0 | |
9329 12 13 1 0 0 0 0 | |
9330 13 14 1 6 0 0 0 | |
9331 13 15 1 0 0 0 0 | |
9332 10 15 1 0 0 0 0 | |
9333 15 16 1 6 0 0 0 | |
9334 15 17 1 0 0 0 0 | |
9335 17 18 1 0 0 0 0 | |
9336 19 18 1 6 0 0 0 | |
9337 4 19 1 0 0 0 0 | |
9338 9 19 1 0 0 0 0 | |
9339 6 20 1 6 0 0 0 | |
9340 20 21 1 0 0 0 0 | |
9341 2 21 1 0 0 0 0 | |
9342 21 22 2 0 0 0 0 | |
9343 M END | |
9344 > <Name> | |
9345 Drostanolone | |
9346 | |
9347 > <MolecularFormula> | |
9348 C20H32O2 | |
9349 | |
9350 > <MolecularWeight> | |
9351 304.47 | |
9352 | |
9353 > <ExactMass> | |
9354 304.2402 | |
9355 | |
9356 > <HeavyAtoms> | |
9357 22 | |
9358 | |
9359 > <Rings> | |
9360 4 | |
9361 | |
9362 > <AromaticRings> | |
9363 0 | |
9364 | |
9365 > <MolecularVolume> | |
9366 320.06 | |
9367 | |
9368 > <RotatableBonds> | |
9369 0 | |
9370 | |
9371 > <HydrogenBondDonors> | |
9372 1 | |
9373 | |
9374 > <HydrogenBondAcceptors> | |
9375 2 | |
9376 | |
9377 > <SLogP> | |
9378 4.49 | |
9379 | |
9380 > <SMR> | |
9381 87.80 | |
9382 | |
9383 > <TPSA> | |
9384 37.30 | |
9385 | |
9386 > <Fsp3Carbons> | |
9387 0.95 | |
9388 | |
9389 > <Sp3Carbons> | |
9390 19 | |
9391 | |
9392 > <MolecularComplexity> | |
9393 37 | |
9394 | |
9395 $$$$ | |
9396 Cefuzonam | |
9397 NPC 12051113412D | |
9398 | |
9399 33 36 0 0 0 0 999 V2000 | |
9400 6.2416 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
9401 5.5683 -4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9402 5.8250 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9403 6.6541 -5.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9404 6.9109 -4.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9405 1.1833 -3.4416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9406 1.1833 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9407 -1.3650 -0.9374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
9408 -1.6207 -1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9409 -0.9477 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9410 -0.2788 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9411 -0.5375 -0.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9412 -0.1292 -0.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9413 -0.9542 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9414 -1.6708 -3.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9415 -0.2417 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9416 -1.6750 -4.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9417 -0.9625 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9418 -0.2458 -4.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9419 0.4708 -3.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9420 0.4667 -4.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9421 2.0083 -3.4416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9422 2.0083 -4.2666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9423 2.7189 -4.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9424 3.4339 -4.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9425 3.4339 -3.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9426 2.7189 -3.0269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
9427 2.0042 -2.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9428 2.7125 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9429 1.9958 -5.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9430 3.4250 -5.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9431 4.1458 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9432 4.8583 -4.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
9433 14 16 1 0 0 0 0 | |
9434 9 10 2 0 0 0 0 | |
9435 15 17 1 0 0 0 0 | |
9436 1 2 1 0 0 0 0 | |
9437 17 18 1 0 0 0 0 | |
9438 3 4 1 0 0 0 0 | |
9439 16 19 2 0 0 0 0 | |
9440 4 5 2 0 0 0 0 | |
9441 16 20 1 0 0 0 0 | |
9442 6 20 1 1 0 0 0 | |
9443 5 1 1 0 0 0 0 | |
9444 7 21 2 0 0 0 0 | |
9445 22 23 1 0 0 0 0 | |
9446 6 7 1 0 0 0 0 | |
9447 8 9 1 0 0 0 0 | |
9448 10 11 1 0 0 0 0 | |
9449 11 12 2 0 0 0 0 | |
9450 12 8 1 0 0 0 0 | |
9451 2 3 2 0 0 0 0 | |
9452 22 27 1 0 0 0 0 | |
9453 23 24 1 0 0 0 0 | |
9454 24 25 2 0 0 0 0 | |
9455 25 26 1 0 0 0 0 | |
9456 26 27 1 0 0 0 0 | |
9457 12 13 1 0 0 0 0 | |
9458 22 28 1 6 0 0 0 | |
9459 24 29 1 0 0 0 0 | |
9460 10 14 1 0 0 0 0 | |
9461 29 30 2 0 0 0 0 | |
9462 7 23 1 0 0 0 0 | |
9463 29 31 1 0 0 0 0 | |
9464 14 15 2 0 0 0 0 | |
9465 25 32 1 0 0 0 0 | |
9466 22 6 1 0 0 0 0 | |
9467 32 33 1 0 0 0 0 | |
9468 33 2 1 0 0 0 0 | |
9469 M END | |
9470 > <Name> | |
9471 Cefuzonam | |
9472 | |
9473 > <MolecularFormula> | |
9474 C16H15N7O5S4 | |
9475 | |
9476 > <MolecularWeight> | |
9477 513.59 | |
9478 | |
9479 > <ExactMass> | |
9480 513.0017 | |
9481 | |
9482 > <HeavyAtoms> | |
9483 32 | |
9484 | |
9485 > <Rings> | |
9486 4 | |
9487 | |
9488 > <AromaticRings> | |
9489 2 | |
9490 | |
9491 > <MolecularVolume> | |
9492 385.35 | |
9493 | |
9494 > <RotatableBonds> | |
9495 8 | |
9496 | |
9497 > <HydrogenBondDonors> | |
9498 3 | |
9499 | |
9500 > <HydrogenBondAcceptors> | |
9501 12 | |
9502 | |
9503 > <SLogP> | |
9504 1.60 | |
9505 | |
9506 > <SMR> | |
9507 122.39 | |
9508 | |
9509 > <TPSA> | |
9510 172.99 | |
9511 | |
9512 > <Fsp3Carbons> | |
9513 0.31 | |
9514 | |
9515 > <Sp3Carbons> | |
9516 5 | |
9517 | |
9518 > <MolecularComplexity> | |
9519 84 | |
9520 | |
9521 $$$$ | |
9522 Dicloxacillin | |
9523 NPC 12051113412D | |
9524 | |
9525 33 36 0 0 0 0 999 V2000 | |
9526 1.7873 -0.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9527 1.7873 -0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9528 2.5798 0.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9529 0.9574 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9530 0.9574 -0.8952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9531 2.5798 -1.1469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
9532 3.0678 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9533 0.3822 0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9534 -0.0591 -0.8952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9535 -0.7366 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9536 -1.4950 -0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9537 -0.4382 0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9538 -2.2162 -0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9539 -1.6660 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9540 -2.3125 0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9541 -2.8192 -0.8143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9542 -2.4773 -1.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9543 -3.0709 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9544 -1.6567 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9545 -3.1704 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9546 -3.7112 0.3481 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
9547 -1.7655 1.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9548 -0.8454 0.9169 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
9549 -2.5114 2.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9550 1.7873 -1.7251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9551 2.0048 0.7647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9552 0.8143 -1.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9553 3.2667 0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9554 3.7330 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9555 3.7704 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9556 -1.1252 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9557 4.0085 0.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9558 3.1808 1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9559 9 10 1 0 0 0 0 | |
9560 10 11 1 0 0 0 0 | |
9561 10 12 2 0 0 0 0 | |
9562 11 13 1 0 0 0 0 | |
9563 11 14 2 0 0 0 0 | |
9564 13 15 1 0 0 0 0 | |
9565 13 16 2 0 0 0 0 | |
9566 14 17 1 0 0 0 0 | |
9567 15 18 1 0 0 0 0 | |
9568 15 19 2 0 0 0 0 | |
9569 18 20 2 0 0 0 0 | |
9570 18 21 1 0 0 0 0 | |
9571 19 22 1 0 0 0 0 | |
9572 19 23 1 0 0 0 0 | |
9573 20 24 1 0 0 0 0 | |
9574 4 5 1 0 0 0 0 | |
9575 6 7 1 0 0 0 0 | |
9576 16 17 1 0 0 0 0 | |
9577 22 24 2 0 0 0 0 | |
9578 2 25 1 1 0 0 0 | |
9579 3 26 1 6 0 0 0 | |
9580 5 27 1 1 0 0 0 | |
9581 1 2 1 0 0 0 0 | |
9582 1 3 1 0 0 0 0 | |
9583 1 4 1 0 0 0 0 | |
9584 2 5 1 0 0 0 0 | |
9585 2 6 1 0 0 0 0 | |
9586 3 7 1 0 0 0 0 | |
9587 4 8 2 0 0 0 0 | |
9588 5 9 1 6 0 0 0 | |
9589 14 31 1 0 0 0 0 | |
9590 7 30 1 0 0 0 0 | |
9591 3 28 1 1 0 0 0 | |
9592 7 29 1 0 0 0 0 | |
9593 28 32 1 0 0 0 0 | |
9594 28 33 2 0 0 0 0 | |
9595 M STY 4 1 SUP 2 SUP 3 SUP 4 SUP | |
9596 M SAL 1 1 29 | |
9597 M SBL 1 1 34 | |
9598 M SMT 1 Me | |
9599 M SAL 2 3 28 32 33 | |
9600 M SBL 2 1 33 | |
9601 M SMT 2 COOH | |
9602 M SAL 3 1 30 | |
9603 M SBL 3 1 32 | |
9604 M SMT 3 Me | |
9605 M SAL 4 1 31 | |
9606 M SBL 4 1 31 | |
9607 M SMT 4 Me | |
9608 M END | |
9609 > <Name> | |
9610 Dicloxacillin | |
9611 | |
9612 > <MolecularFormula> | |
9613 C19H17Cl2N3O5S | |
9614 | |
9615 > <MolecularWeight> | |
9616 470.33 | |
9617 | |
9618 > <ExactMass> | |
9619 469.0266 | |
9620 | |
9621 > <HeavyAtoms> | |
9622 30 | |
9623 | |
9624 > <Rings> | |
9625 4 | |
9626 | |
9627 > <AromaticRings> | |
9628 2 | |
9629 | |
9630 > <MolecularVolume> | |
9631 370.78 | |
9632 | |
9633 > <RotatableBonds> | |
9634 4 | |
9635 | |
9636 > <HydrogenBondDonors> | |
9637 2 | |
9638 | |
9639 > <HydrogenBondAcceptors> | |
9640 8 | |
9641 | |
9642 > <SLogP> | |
9643 4.35 | |
9644 | |
9645 > <SMR> | |
9646 113.73 | |
9647 | |
9648 > <TPSA> | |
9649 112.74 | |
9650 | |
9651 > <Fsp3Carbons> | |
9652 0.37 | |
9653 | |
9654 > <Sp3Carbons> | |
9655 7 | |
9656 | |
9657 > <MolecularComplexity> | |
9658 78 | |
9659 | |
9660 $$$$ | |
9661 Bekanamycin | |
9662 NPC 12051113412D | |
9663 | |
9664 33 35 0 0 0 0 999 V2000 | |
9665 0.9063 -0.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9666 0.0815 -0.3869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9667 1.6394 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9668 1.3205 -1.0861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9669 -0.3360 -1.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9670 -0.4481 0.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9671 2.3456 0.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9672 0.9063 -1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9673 2.1588 -1.0861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9674 -1.2491 -1.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9675 0.0815 -1.8126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9676 3.1703 0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9677 1.9348 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9678 -2.1995 -1.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9679 -0.4481 -2.6034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9680 3.5641 1.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9681 2.3218 2.3557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9682 1.1846 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9683 -2.6171 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9684 -2.6374 -1.7786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9685 3.1533 2.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9686 4.3516 1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9687 1.6938 2.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9688 -3.4420 -0.3530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9689 -3.4420 -1.7786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9690 -2.4575 -2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9691 3.7304 2.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9692 4.7454 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9693 -3.8559 -1.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9694 -4.0156 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9695 -3.8357 -2.4881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9696 -4.6434 -1.0896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9697 -3.6489 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9698 1 2 1 0 0 0 0 | |
9699 1 3 1 1 0 0 0 | |
9700 1 4 1 0 0 0 0 | |
9701 2 5 1 0 0 0 0 | |
9702 2 6 1 6 0 0 0 | |
9703 7 3 1 6 0 0 0 | |
9704 4 8 1 0 0 0 0 | |
9705 4 9 1 6 0 0 0 | |
9706 5 10 1 1 0 0 0 | |
9707 5 11 1 0 0 0 0 | |
9708 7 12 1 0 0 0 0 | |
9709 7 13 1 0 0 0 0 | |
9710 14 10 1 6 0 0 0 | |
9711 11 15 1 6 0 0 0 | |
9712 12 16 1 0 0 0 0 | |
9713 13 17 1 0 0 0 0 | |
9714 13 18 1 6 0 0 0 | |
9715 14 19 1 0 0 0 0 | |
9716 14 20 1 0 0 0 0 | |
9717 16 21 1 0 0 0 0 | |
9718 16 22 1 1 0 0 0 | |
9719 17 23 1 1 0 0 0 | |
9720 19 24 1 0 0 0 0 | |
9721 20 25 1 0 0 0 0 | |
9722 20 26 1 6 0 0 0 | |
9723 21 27 1 6 0 0 0 | |
9724 22 28 1 0 0 0 0 | |
9725 24 29 1 0 0 0 0 | |
9726 24 30 1 1 0 0 0 | |
9727 25 31 1 1 0 0 0 | |
9728 29 32 1 6 0 0 0 | |
9729 30 33 1 0 0 0 0 | |
9730 8 11 1 0 0 0 0 | |
9731 17 21 1 0 0 0 0 | |
9732 25 29 1 0 0 0 0 | |
9733 M END | |
9734 > <Name> | |
9735 Bekanamycin | |
9736 | |
9737 > <MolecularFormula> | |
9738 C18H36N4O11 | |
9739 | |
9740 > <MolecularWeight> | |
9741 484.50 | |
9742 | |
9743 > <ExactMass> | |
9744 484.2381 | |
9745 | |
9746 > <HeavyAtoms> | |
9747 33 | |
9748 | |
9749 > <Rings> | |
9750 3 | |
9751 | |
9752 > <AromaticRings> | |
9753 0 | |
9754 | |
9755 > <MolecularVolume> | |
9756 423.57 | |
9757 | |
9758 > <RotatableBonds> | |
9759 6 | |
9760 | |
9761 > <HydrogenBondDonors> | |
9762 11 | |
9763 | |
9764 > <HydrogenBondAcceptors> | |
9765 15 | |
9766 | |
9767 > <SLogP> | |
9768 -2.43 | |
9769 | |
9770 > <SMR> | |
9771 116.45 | |
9772 | |
9773 > <TPSA> | |
9774 286.75 | |
9775 | |
9776 > <Fsp3Carbons> | |
9777 1.00 | |
9778 | |
9779 > <Sp3Carbons> | |
9780 18 | |
9781 | |
9782 > <MolecularComplexity> | |
9783 49 | |
9784 | |
9785 $$$$ | |
9786 Furazabol | |
9787 NPC 12051113412D | |
9788 | |
9789 28 32 0 0 0 0 999 V2000 | |
9790 -0.0174 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9791 0.7008 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9792 -0.7399 -0.3482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9793 -0.0174 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9794 1.4212 0.0696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9795 0.7008 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9796 -0.7399 -1.1817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9797 -1.4451 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9798 -0.8151 0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9799 0.7008 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9800 1.4212 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9801 2.2025 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9802 -0.0174 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9803 -1.4451 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9804 -2.1633 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9805 2.2025 1.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9806 1.4212 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9807 2.6834 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9808 -2.1633 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9809 -2.9490 -0.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9810 3.0230 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9811 2.5420 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9812 -2.9490 -1.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9813 -3.4256 -0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9814 -0.0265 -0.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9815 0.6514 0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9816 1.4427 -0.7508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9817 -0.7399 -2.0023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9818 1 2 1 0 0 0 0 | |
9819 1 3 1 0 0 0 0 | |
9820 1 4 1 0 0 0 0 | |
9821 2 5 1 0 0 0 0 | |
9822 2 6 1 0 0 0 0 | |
9823 3 7 1 0 0 0 0 | |
9824 3 8 1 0 0 0 0 | |
9825 3 9 1 1 0 0 0 | |
9826 4 10 1 0 0 0 0 | |
9827 5 11 1 0 0 0 0 | |
9828 5 12 1 0 0 0 0 | |
9829 6 13 1 0 0 0 0 | |
9830 7 14 1 0 0 0 0 | |
9831 8 15 1 0 0 0 0 | |
9832 11 16 1 0 0 0 0 | |
9833 11 17 1 1 0 0 0 | |
9834 12 18 1 0 0 0 0 | |
9835 14 19 1 0 0 0 0 | |
9836 15 20 2 0 0 0 0 | |
9837 16 21 1 6 0 0 0 | |
9838 16 22 1 1 0 0 0 | |
9839 19 23 2 0 0 0 0 | |
9840 20 24 1 0 0 0 0 | |
9841 7 13 1 0 0 0 0 | |
9842 10 11 1 0 0 0 0 | |
9843 15 19 1 0 0 0 0 | |
9844 16 18 1 0 0 0 0 | |
9845 23 24 1 0 0 0 0 | |
9846 1 25 1 6 0 0 0 | |
9847 2 26 1 1 0 0 0 | |
9848 5 27 1 6 0 0 0 | |
9849 7 28 1 6 0 0 0 | |
9850 M END | |
9851 > <Name> | |
9852 Furazabol | |
9853 | |
9854 > <MolecularFormula> | |
9855 C20H30N2O2 | |
9856 | |
9857 > <MolecularWeight> | |
9858 330.46 | |
9859 | |
9860 > <ExactMass> | |
9861 330.2307 | |
9862 | |
9863 > <HeavyAtoms> | |
9864 24 | |
9865 | |
9866 > <Rings> | |
9867 5 | |
9868 | |
9869 > <AromaticRings> | |
9870 1 | |
9871 | |
9872 > <MolecularVolume> | |
9873 316.16 | |
9874 | |
9875 > <RotatableBonds> | |
9876 0 | |
9877 | |
9878 > <HydrogenBondDonors> | |
9879 1 | |
9880 | |
9881 > <HydrogenBondAcceptors> | |
9882 4 | |
9883 | |
9884 > <SLogP> | |
9885 4.06 | |
9886 | |
9887 > <SMR> | |
9888 90.72 | |
9889 | |
9890 > <TPSA> | |
9891 59.15 | |
9892 | |
9893 > <Fsp3Carbons> | |
9894 0.90 | |
9895 | |
9896 > <Sp3Carbons> | |
9897 18 | |
9898 | |
9899 > <MolecularComplexity> | |
9900 55 | |
9901 | |
9902 $$$$ | |
9903 Kanamycin c | |
9904 NPC 12051113412D | |
9905 | |
9906 33 35 0 0 1 0 999 V2000 | |
9907 -0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9908 -0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9909 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9910 -1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9911 -2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9912 -0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9913 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9914 -1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9915 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9916 -2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9917 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9918 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9919 -2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9920 -3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9921 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9922 -2.1434 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9923 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9924 -0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9925 0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9926 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9927 0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9928 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9929 0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9930 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9931 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9932 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9933 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9934 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9935 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9936 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9937 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9938 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9939 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9940 2 1 1 6 0 0 0 | |
9941 2 3 1 0 0 0 0 | |
9942 3 4 1 0 0 0 0 | |
9943 4 5 1 6 0 0 0 | |
9944 4 6 1 0 0 0 0 | |
9945 6 7 1 1 0 0 0 | |
9946 8 7 1 6 0 0 0 | |
9947 8 9 1 0 0 0 0 | |
9948 9 10 1 0 0 0 0 | |
9949 10 11 1 1 0 0 0 | |
9950 11 12 1 0 0 0 0 | |
9951 10 13 1 0 0 0 0 | |
9952 13 14 1 6 0 0 0 | |
9953 13 15 1 0 0 0 0 | |
9954 15 16 1 1 0 0 0 | |
9955 15 17 1 0 0 0 0 | |
9956 8 17 1 0 0 0 0 | |
9957 17 18 1 6 0 0 0 | |
9958 6 19 1 0 0 0 0 | |
9959 19 20 1 6 0 0 0 | |
9960 19 21 1 0 0 0 0 | |
9961 2 21 1 0 0 0 0 | |
9962 21 22 1 1 0 0 0 | |
9963 23 22 1 1 0 0 0 | |
9964 23 24 1 0 0 0 0 | |
9965 24 25 1 0 0 0 0 | |
9966 25 26 1 6 0 0 0 | |
9967 26 27 1 0 0 0 0 | |
9968 25 28 1 0 0 0 0 | |
9969 28 29 1 1 0 0 0 | |
9970 28 30 1 0 0 0 0 | |
9971 30 31 1 6 0 0 0 | |
9972 30 32 1 0 0 0 0 | |
9973 23 32 1 0 0 0 0 | |
9974 32 33 1 1 0 0 0 | |
9975 M END | |
9976 > <Name> | |
9977 Kanamycin c | |
9978 | |
9979 > <MolecularFormula> | |
9980 C18H36N4O11 | |
9981 | |
9982 > <MolecularWeight> | |
9983 484.50 | |
9984 | |
9985 > <ExactMass> | |
9986 484.2381 | |
9987 | |
9988 > <HeavyAtoms> | |
9989 33 | |
9990 | |
9991 > <Rings> | |
9992 3 | |
9993 | |
9994 > <AromaticRings> | |
9995 0 | |
9996 | |
9997 > <MolecularVolume> | |
9998 423.57 | |
9999 | |
10000 > <RotatableBonds> | |
10001 6 | |
10002 | |
10003 > <HydrogenBondDonors> | |
10004 11 | |
10005 | |
10006 > <HydrogenBondAcceptors> | |
10007 15 | |
10008 | |
10009 > <SLogP> | |
10010 -2.43 | |
10011 | |
10012 > <SMR> | |
10013 116.45 | |
10014 | |
10015 > <TPSA> | |
10016 286.75 | |
10017 | |
10018 > <Fsp3Carbons> | |
10019 1.00 | |
10020 | |
10021 > <Sp3Carbons> | |
10022 18 | |
10023 | |
10024 > <MolecularComplexity> | |
10025 48 | |
10026 | |
10027 $$$$ | |
10028 Fumagillin | |
10029 NPC 12051113412D | |
10030 | |
10031 33 35 0 0 1 0 999 V2000 | |
10032 1.9520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10033 2.3645 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10034 1.9520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10035 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10036 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10037 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10038 0.7145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10039 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10040 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10041 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10042 0.7145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10043 1.3465 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10044 -0.0608 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10045 0.0825 2.3717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10046 -0.1997 3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10047 -1.0121 3.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10048 -1.2943 4.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10049 -2.1068 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10050 -0.7640 4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10051 3.1895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10052 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10053 3.1895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10054 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10055 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10056 5.6645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10057 6.0770 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10058 6.9020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10059 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10060 8.1395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10061 8.5520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10062 9.3770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10063 9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10064 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10065 1 2 1 0 0 0 0 | |
10066 3 2 1 6 0 0 0 | |
10067 3 4 1 0 0 0 0 | |
10068 4 5 1 0 0 0 0 | |
10069 5 6 1 0 0 0 0 | |
10070 6 7 1 0 0 0 0 | |
10071 7 8 1 0 0 0 0 | |
10072 8 9 1 0 0 0 0 | |
10073 7 9 1 1 0 0 0 | |
10074 7 10 1 0 0 0 0 | |
10075 3 10 1 0 0 0 0 | |
10076 11 10 1 1 0 0 0 | |
10077 11 12 1 6 0 0 0 | |
10078 11 13 1 0 0 0 0 | |
10079 13 14 1 0 0 0 0 | |
10080 11 14 1 0 0 0 0 | |
10081 14 15 1 6 0 0 0 | |
10082 15 16 1 0 0 0 0 | |
10083 16 17 2 0 0 0 0 | |
10084 17 18 1 0 0 0 0 | |
10085 17 19 1 0 0 0 0 | |
10086 4 20 1 6 0 0 0 | |
10087 20 21 1 0 0 0 0 | |
10088 21 22 2 0 0 0 0 | |
10089 21 23 1 0 0 0 0 | |
10090 23 24 2 0 0 0 0 | |
10091 24 25 1 0 0 0 0 | |
10092 25 26 2 0 0 0 0 | |
10093 26 27 1 0 0 0 0 | |
10094 27 28 2 0 0 0 0 | |
10095 28 29 1 0 0 0 0 | |
10096 29 30 2 0 0 0 0 | |
10097 30 31 1 0 0 0 0 | |
10098 31 32 1 0 0 0 0 | |
10099 31 33 2 0 0 0 0 | |
10100 M END | |
10101 > <Name> | |
10102 Fumagillin | |
10103 | |
10104 > <MolecularFormula> | |
10105 C26H34O7 | |
10106 | |
10107 > <MolecularWeight> | |
10108 458.54 | |
10109 | |
10110 > <ExactMass> | |
10111 458.2305 | |
10112 | |
10113 > <HeavyAtoms> | |
10114 33 | |
10115 | |
10116 > <Rings> | |
10117 3 | |
10118 | |
10119 > <AromaticRings> | |
10120 0 | |
10121 | |
10122 > <MolecularVolume> | |
10123 464.33 | |
10124 | |
10125 > <RotatableBonds> | |
10126 11 | |
10127 | |
10128 > <HydrogenBondDonors> | |
10129 1 | |
10130 | |
10131 > <HydrogenBondAcceptors> | |
10132 7 | |
10133 | |
10134 > <SLogP> | |
10135 5.63 | |
10136 | |
10137 > <SMR> | |
10138 126.66 | |
10139 | |
10140 > <TPSA> | |
10141 97.89 | |
10142 | |
10143 > <Fsp3Carbons> | |
10144 0.54 | |
10145 | |
10146 > <Sp3Carbons> | |
10147 14 | |
10148 | |
10149 > <MolecularComplexity> | |
10150 49 | |
10151 | |
10152 $$$$ | |
10153 Fluprednisolone | |
10154 NPC 12051113412D | |
10155 | |
10156 30 33 0 0 0 0 999 V2000 | |
10157 0.2040 -0.5602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10158 0.9095 -0.1418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10159 -0.5048 -0.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10160 0.2040 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10161 0.8992 0.6467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10162 1.7119 -0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10163 -1.2139 -0.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10164 -0.5048 0.6295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10165 -0.4565 -1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10166 1.6704 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10167 0.1591 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10168 0.7228 1.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10169 2.1649 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10170 -1.2139 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10171 -1.9401 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10172 -1.4456 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10173 -1.0686 1.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10174 -0.4565 -2.7425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
10175 1.6462 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10176 2.4347 1.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10177 -1.9090 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10178 -2.6284 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10179 2.4278 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10180 0.9234 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10181 -2.6284 -1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10182 3.2301 1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10183 -3.3407 -1.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10184 0.1798 0.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10185 1.2451 -0.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10186 -0.4669 -1.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10187 1 2 1 0 0 0 0 | |
10188 1 3 1 0 0 0 0 | |
10189 1 4 1 0 0 0 0 | |
10190 2 5 1 0 0 0 0 | |
10191 2 6 1 0 0 0 0 | |
10192 3 7 1 0 0 0 0 | |
10193 3 8 1 0 0 0 0 | |
10194 4 9 1 0 0 0 0 | |
10195 5 10 1 0 0 0 0 | |
10196 5 11 1 0 0 0 0 | |
10197 5 12 1 1 0 0 0 | |
10198 6 13 1 0 0 0 0 | |
10199 7 14 1 0 0 0 0 | |
10200 7 15 1 0 0 0 0 | |
10201 7 16 1 1 0 0 0 | |
10202 8 17 1 1 0 0 0 | |
10203 9 18 1 6 0 0 0 | |
10204 10 19 1 1 0 0 0 | |
10205 10 20 1 6 0 0 0 | |
10206 14 21 2 0 0 0 0 | |
10207 15 22 2 0 0 0 0 | |
10208 19 23 1 0 0 0 0 | |
10209 19 24 2 0 0 0 0 | |
10210 21 25 1 0 0 0 0 | |
10211 23 26 1 0 0 0 0 | |
10212 25 27 2 0 0 0 0 | |
10213 8 11 1 0 0 0 0 | |
10214 9 14 1 0 0 0 0 | |
10215 10 13 1 0 0 0 0 | |
10216 22 25 1 0 0 0 0 | |
10217 1 28 1 1 0 0 0 | |
10218 2 29 1 6 0 0 0 | |
10219 3 30 1 6 0 0 0 | |
10220 M END | |
10221 > <Name> | |
10222 Fluprednisolone | |
10223 | |
10224 > <MolecularFormula> | |
10225 C21H27FO5 | |
10226 | |
10227 > <MolecularWeight> | |
10228 378.43 | |
10229 | |
10230 > <ExactMass> | |
10231 378.1843 | |
10232 | |
10233 > <HeavyAtoms> | |
10234 27 | |
10235 | |
10236 > <Rings> | |
10237 4 | |
10238 | |
10239 > <AromaticRings> | |
10240 0 | |
10241 | |
10242 > <MolecularVolume> | |
10243 361.88 | |
10244 | |
10245 > <RotatableBonds> | |
10246 2 | |
10247 | |
10248 > <HydrogenBondDonors> | |
10249 3 | |
10250 | |
10251 > <HydrogenBondAcceptors> | |
10252 5 | |
10253 | |
10254 > <SLogP> | |
10255 2.65 | |
10256 | |
10257 > <SMR> | |
10258 97.35 | |
10259 | |
10260 > <TPSA> | |
10261 94.83 | |
10262 | |
10263 > <Fsp3Carbons> | |
10264 0.71 | |
10265 | |
10266 > <Sp3Carbons> | |
10267 15 | |
10268 | |
10269 > <MolecularComplexity> | |
10270 52 | |
10271 | |
10272 $$$$ | |
10273 Etisomicin | |
10274 NPC 12051113412D | |
10275 | |
10276 32 34 0 0 0 0 999 V2000 | |
10277 6.7428 -1.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10278 7.4449 -2.4387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10279 6.7428 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10280 4.5866 -0.7603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10281 5.2971 -1.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10282 3.8637 -1.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10283 6.0116 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10284 7.4449 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10285 6.7303 -3.6643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10286 3.8512 -1.9900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10287 6.0116 -3.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10288 8.1678 -2.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10289 7.4449 -0.7852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10290 5.2888 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10291 8.1678 -1.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10292 5.3012 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10293 4.5783 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10294 5.3012 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10295 6.7303 -4.4869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10296 6.0199 -4.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10297 3.1450 -0.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10298 4.5991 0.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10299 6.0199 -2.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10300 7.4449 0.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10301 8.8783 -2.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10302 3.8429 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10303 7.4449 -4.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10304 3.8803 -3.6518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10305 3.0121 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10306 4.5908 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10307 2.4221 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10308 1.7116 -0.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10309 2 3 1 0 0 0 0 | |
10310 3 1 1 0 0 0 0 | |
10311 4 5 1 0 0 0 0 | |
10312 5 7 1 6 0 0 0 | |
10313 6 4 1 0 0 0 0 | |
10314 1 7 1 1 0 0 0 | |
10315 2 8 1 1 0 0 0 | |
10316 9 8 1 6 0 0 0 | |
10317 10 17 1 0 0 0 0 | |
10318 11 9 1 0 0 0 0 | |
10319 12 15 1 0 0 0 0 | |
10320 13 1 1 0 0 0 0 | |
10321 14 5 1 0 0 0 0 | |
10322 15 13 1 0 0 0 0 | |
10323 16 11 1 0 0 0 0 | |
10324 17 14 1 0 0 0 0 | |
10325 18 20 1 0 0 0 0 | |
10326 19 9 1 0 0 0 0 | |
10327 20 19 1 0 0 0 0 | |
10328 6 21 1 1 0 0 0 | |
10329 4 22 1 6 0 0 0 | |
10330 3 23 1 6 0 0 0 | |
10331 13 24 1 6 0 0 0 | |
10332 12 25 1 6 0 0 0 | |
10333 10 26 1 1 0 0 0 | |
10334 19 27 1 6 0 0 0 | |
10335 28 30 1 0 0 0 0 | |
10336 29 10 1 0 0 0 0 | |
10337 30 16 1 0 0 0 0 | |
10338 31 21 1 0 0 0 0 | |
10339 32 31 1 0 0 0 0 | |
10340 2 12 1 0 0 0 0 | |
10341 6 10 1 0 0 0 0 | |
10342 16 18 2 0 0 0 0 | |
10343 M END | |
10344 > <Name> | |
10345 Etisomicin | |
10346 | |
10347 > <MolecularFormula> | |
10348 C20H39N5O7 | |
10349 | |
10350 > <MolecularWeight> | |
10351 461.55 | |
10352 | |
10353 > <ExactMass> | |
10354 461.2849 | |
10355 | |
10356 > <HeavyAtoms> | |
10357 32 | |
10358 | |
10359 > <Rings> | |
10360 3 | |
10361 | |
10362 > <AromaticRings> | |
10363 0 | |
10364 | |
10365 > <MolecularVolume> | |
10366 431.37 | |
10367 | |
10368 > <RotatableBonds> | |
10369 7 | |
10370 | |
10371 > <HydrogenBondDonors> | |
10372 8 | |
10373 | |
10374 > <HydrogenBondAcceptors> | |
10375 12 | |
10376 | |
10377 > <SLogP> | |
10378 0.54 | |
10379 | |
10380 > <SMR> | |
10381 121.86 | |
10382 | |
10383 > <TPSA> | |
10384 217.86 | |
10385 | |
10386 > <Fsp3Carbons> | |
10387 0.90 | |
10388 | |
10389 > <Sp3Carbons> | |
10390 18 | |
10391 | |
10392 > <MolecularComplexity> | |
10393 62 | |
10394 | |
10395 $$$$ | |
10396 Lisuride | |
10397 NPC 12051113412D | |
10398 | |
10399 25 28 0 0 1 0 999 V2000 | |
10400 3.5439 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10401 2.8901 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10402 2.8051 -0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10403 3.5816 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10404 4.3159 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10405 2.1607 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10406 2.1540 0.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10407 1.4395 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10408 0.7115 -0.0256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10409 0.7477 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10410 0.0525 1.2409 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
10411 0.0648 2.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10412 -0.6819 0.8601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10413 -1.3872 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10414 -2.1207 0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10415 -2.9194 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10416 -3.3830 0.4541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10417 -2.8726 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10418 -2.9616 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10419 -2.2949 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10420 -1.5388 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10421 -1.4498 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10422 -0.7164 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10423 -0.0199 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10424 -2.1207 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10425 1 2 1 0 0 0 0 | |
10426 2 3 1 0 0 0 0 | |
10427 3 4 1 0 0 0 0 | |
10428 4 5 1 0 0 0 0 | |
10429 3 6 1 0 0 0 0 | |
10430 6 7 2 0 0 0 0 | |
10431 6 8 1 0 0 0 0 | |
10432 9 8 1 1 0 0 0 | |
10433 9 10 1 0 0 0 0 | |
10434 10 11 1 0 0 0 0 | |
10435 11 12 1 0 0 0 0 | |
10436 13 11 1 1 0 0 0 | |
10437 13 14 1 0 0 0 0 | |
10438 14 15 1 0 0 0 0 | |
10439 15 16 2 0 0 0 0 | |
10440 16 17 1 0 0 0 0 | |
10441 17 18 1 0 0 0 0 | |
10442 18 19 1 0 0 0 0 | |
10443 19 20 2 0 0 0 0 | |
10444 20 21 1 0 0 0 0 | |
10445 21 22 2 0 0 0 0 | |
10446 22 23 1 0 0 0 0 | |
10447 13 23 1 0 0 0 0 | |
10448 23 24 2 0 0 0 0 | |
10449 9 24 1 0 0 0 0 | |
10450 22 25 1 0 0 0 0 | |
10451 15 25 1 0 0 0 0 | |
10452 18 25 2 0 0 0 0 | |
10453 M END | |
10454 > <Name> | |
10455 Lisuride | |
10456 | |
10457 > <MolecularFormula> | |
10458 C20H26N4O | |
10459 | |
10460 > <MolecularWeight> | |
10461 338.45 | |
10462 | |
10463 > <ExactMass> | |
10464 338.2107 | |
10465 | |
10466 > <HeavyAtoms> | |
10467 25 | |
10468 | |
10469 > <Rings> | |
10470 4 | |
10471 | |
10472 > <AromaticRings> | |
10473 2 | |
10474 | |
10475 > <MolecularVolume> | |
10476 320.27 | |
10477 | |
10478 > <RotatableBonds> | |
10479 5 | |
10480 | |
10481 > <HydrogenBondDonors> | |
10482 2 | |
10483 | |
10484 > <HydrogenBondAcceptors> | |
10485 5 | |
10486 | |
10487 > <SLogP> | |
10488 4.11 | |
10489 | |
10490 > <SMR> | |
10491 104.06 | |
10492 | |
10493 > <TPSA> | |
10494 51.37 | |
10495 | |
10496 > <Fsp3Carbons> | |
10497 0.45 | |
10498 | |
10499 > <Sp3Carbons> | |
10500 9 | |
10501 | |
10502 > <MolecularComplexity> | |
10503 65 | |
10504 | |
10505 $$$$ | |
10506 Cilengitide | |
10507 NPC 12051113412D | |
10508 | |
10509 42 43 0 0 0 0 999 V2000 | |
10510 -0.6229 -3.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10511 -1.7424 -3.3339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10512 -3.6288 -3.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10513 -2.7589 -2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10514 -2.1798 -4.0366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10515 -3.0505 -4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10516 -1.8263 -4.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10517 1.5702 -2.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10518 1.4884 -3.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10519 0.4723 -4.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10520 0.4080 -3.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10521 2.5869 -3.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10522 -0.4189 -2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10523 -1.8691 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10524 -1.9310 2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10525 -2.6773 2.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10526 -1.1203 2.5881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10527 -3.3177 -1.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10528 -2.5301 -0.8892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10529 -2.0320 -1.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10530 -1.9928 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10531 -2.5714 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10532 -2.1575 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10533 -2.5790 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10534 -1.3077 -0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10535 -0.5408 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10536 0.1404 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10537 0.1830 -0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10538 0.8854 -1.2217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10539 1.6730 -0.7871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10540 3.0799 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10541 2.2119 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10542 1.6871 -0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10543 2.0876 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10544 1.8598 0.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10545 2.8472 0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10546 3.2611 -4.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10547 3.2610 -4.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10548 3.8692 -3.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10549 4.4456 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10550 4.4319 -4.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10551 3.8356 -5.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10552 19 22 1 1 0 0 0 | |
10553 2 4 1 0 0 0 0 | |
10554 8 9 1 0 0 0 0 | |
10555 9 11 1 0 0 0 0 | |
10556 22 23 1 0 0 0 0 | |
10557 11 10 2 0 0 0 0 | |
10558 23 24 1 0 0 0 0 | |
10559 24 14 1 0 0 0 0 | |
10560 9 12 1 6 0 0 0 | |
10561 4 3 2 0 0 0 0 | |
10562 2 5 1 1 0 0 0 | |
10563 25 26 1 0 0 0 0 | |
10564 26 28 1 0 0 0 0 | |
10565 28 27 2 0 0 0 0 | |
10566 32 8 1 0 0 0 0 | |
10567 1 13 1 0 0 0 0 | |
10568 11 1 1 0 0 0 0 | |
10569 29 30 1 0 0 0 0 | |
10570 30 32 1 0 0 0 0 | |
10571 32 31 2 0 0 0 0 | |
10572 30 33 1 1 0 0 0 | |
10573 14 15 1 0 0 0 0 | |
10574 5 6 1 0 0 0 0 | |
10575 15 16 1 0 0 0 0 | |
10576 33 34 1 0 0 0 0 | |
10577 21 25 1 0 0 0 0 | |
10578 34 35 2 0 0 0 0 | |
10579 15 17 2 0 0 0 0 | |
10580 34 36 1 0 0 0 0 | |
10581 18 4 1 0 0 0 0 | |
10582 5 7 1 0 0 0 0 | |
10583 28 29 1 0 0 0 0 | |
10584 37 38 2 0 0 0 0 | |
10585 1 2 1 0 0 0 0 | |
10586 38 39 1 0 0 0 0 | |
10587 18 19 1 0 0 0 0 | |
10588 39 40 2 0 0 0 0 | |
10589 19 21 1 0 0 0 0 | |
10590 40 41 1 0 0 0 0 | |
10591 21 20 2 0 0 0 0 | |
10592 41 42 2 0 0 0 0 | |
10593 42 37 1 0 0 0 0 | |
10594 12 38 1 0 0 0 0 | |
10595 M END | |
10596 > <Name> | |
10597 Cilengitide | |
10598 | |
10599 > <MolecularFormula> | |
10600 C27H40N8O7 | |
10601 | |
10602 > <MolecularWeight> | |
10603 588.66 | |
10604 | |
10605 > <ExactMass> | |
10606 588.3020 | |
10607 | |
10608 > <HeavyAtoms> | |
10609 42 | |
10610 | |
10611 > <Rings> | |
10612 2 | |
10613 | |
10614 > <AromaticRings> | |
10615 1 | |
10616 | |
10617 > <MolecularVolume> | |
10618 563.17 | |
10619 | |
10620 > <RotatableBonds> | |
10621 10 | |
10622 | |
10623 > <HydrogenBondDonors> | |
10624 8 | |
10625 | |
10626 > <HydrogenBondAcceptors> | |
10627 15 | |
10628 | |
10629 > <SLogP> | |
10630 -0.25 | |
10631 | |
10632 > <SMR> | |
10633 154.78 | |
10634 | |
10635 > <TPSA> | |
10636 235.91 | |
10637 | |
10638 > <Fsp3Carbons> | |
10639 0.52 | |
10640 | |
10641 > <Sp3Carbons> | |
10642 14 | |
10643 | |
10644 > <MolecularComplexity> | |
10645 68 | |
10646 | |
10647 $$$$ | |
10648 Acitretin | |
10649 NPC 12051113412D | |
10650 | |
10651 24 24 0 0 0 0 999 V2000 | |
10652 1.0592 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10653 0.3408 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10654 1.0322 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10655 1.7782 1.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10656 -0.3973 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10657 0.3486 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10658 0.3114 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10659 1.7521 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10660 2.4956 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10661 -0.4074 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10662 -1.1042 1.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10663 3.2125 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10664 -1.1269 -0.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10665 3.9159 0.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10666 3.2207 2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10667 -1.1535 -1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10668 4.6524 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10669 5.3702 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10670 6.0821 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10671 6.8035 0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10672 6.0983 2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10673 7.5360 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10674 7.5615 2.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10675 8.2330 0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10676 1 2 2 0 0 0 0 | |
10677 1 3 1 0 0 0 0 | |
10678 1 4 1 0 0 0 0 | |
10679 2 5 1 0 0 0 0 | |
10680 2 6 1 0 0 0 0 | |
10681 3 7 2 0 0 0 0 | |
10682 3 8 1 0 0 0 0 | |
10683 4 9 2 0 0 0 0 | |
10684 5 10 2 0 0 0 0 | |
10685 5 11 1 0 0 0 0 | |
10686 9 12 1 0 0 0 0 | |
10687 10 13 1 0 0 0 0 | |
10688 12 14 2 0 0 0 0 | |
10689 12 15 1 0 0 0 0 | |
10690 13 16 1 0 0 0 0 | |
10691 14 17 1 0 0 0 0 | |
10692 17 18 2 0 0 0 0 | |
10693 18 19 1 0 0 0 0 | |
10694 19 20 2 0 0 0 0 | |
10695 19 21 1 0 0 0 0 | |
10696 20 22 1 0 0 0 0 | |
10697 22 23 2 0 0 0 0 | |
10698 22 24 1 0 0 0 0 | |
10699 7 10 1 0 0 0 0 | |
10700 M END | |
10701 > <Name> | |
10702 Acitretin | |
10703 | |
10704 > <MolecularFormula> | |
10705 C21H26O3 | |
10706 | |
10707 > <MolecularWeight> | |
10708 326.43 | |
10709 | |
10710 > <ExactMass> | |
10711 326.1882 | |
10712 | |
10713 > <HeavyAtoms> | |
10714 24 | |
10715 | |
10716 > <Rings> | |
10717 1 | |
10718 | |
10719 > <AromaticRings> | |
10720 1 | |
10721 | |
10722 > <MolecularVolume> | |
10723 353.85 | |
10724 | |
10725 > <RotatableBonds> | |
10726 6 | |
10727 | |
10728 > <HydrogenBondDonors> | |
10729 1 | |
10730 | |
10731 > <HydrogenBondAcceptors> | |
10732 3 | |
10733 | |
10734 > <SLogP> | |
10735 5.17 | |
10736 | |
10737 > <SMR> | |
10738 100.53 | |
10739 | |
10740 > <TPSA> | |
10741 46.53 | |
10742 | |
10743 > <Fsp3Carbons> | |
10744 0.29 | |
10745 | |
10746 > <Sp3Carbons> | |
10747 6 | |
10748 | |
10749 > <MolecularComplexity> | |
10750 36 | |
10751 | |
10752 $$$$ | |
10753 Drospirenone | |
10754 NPC 12051113412D | |
10755 | |
10756 30 36 0 0 0 0 999 V2000 | |
10757 0.9630 -2.2199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10758 1.6307 -1.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10759 1.3763 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10760 0.5478 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10761 0.2964 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10762 -3.3082 -3.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10763 -3.3082 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10764 -2.5952 -5.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10765 -2.5952 -3.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10766 -1.8824 -3.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10767 -1.8814 -4.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10768 -1.1715 -3.4551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10769 -0.4571 -3.8678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10770 -0.4584 -2.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10771 -1.1753 -2.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10772 0.2561 -2.6333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10773 0.2546 -3.4538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10774 -0.4540 -4.6954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10775 -1.1702 -5.1088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10776 -0.4541 -5.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10777 1.6727 -2.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10778 1.6737 -3.4537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10779 2.3815 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10780 -4.0256 -5.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10781 1.7813 -0.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10782 -1.8898 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10783 -0.4631 -3.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10784 0.9679 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10785 -1.1764 -4.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10786 0.2503 -4.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10787 2 3 1 0 0 0 0 | |
10788 12 15 1 0 0 0 0 | |
10789 13 17 1 0 0 0 0 | |
10790 16 14 1 0 0 0 0 | |
10791 14 15 1 0 0 0 0 | |
10792 16 17 1 0 0 0 0 | |
10793 3 4 1 0 0 0 0 | |
10794 6 9 1 0 0 0 0 | |
10795 21 1 1 0 0 0 0 | |
10796 1 16 1 0 0 0 0 | |
10797 17 22 1 0 0 0 0 | |
10798 19 18 1 0 0 0 0 | |
10799 19 20 1 1 0 0 0 | |
10800 18 20 1 1 0 0 0 | |
10801 7 8 1 0 0 0 0 | |
10802 8 11 2 0 0 0 0 | |
10803 10 9 1 0 0 0 0 | |
10804 22 21 1 0 0 0 0 | |
10805 22 23 1 1 0 0 0 | |
10806 21 23 1 1 0 0 0 | |
10807 10 11 1 0 0 0 0 | |
10808 4 5 1 0 0 0 0 | |
10809 1 5 1 6 0 0 0 | |
10810 10 12 1 0 0 0 0 | |
10811 7 24 2 0 0 0 0 | |
10812 11 19 1 0 0 0 0 | |
10813 3 25 2 0 0 0 0 | |
10814 18 13 1 0 0 0 0 | |
10815 10 26 1 1 0 0 0 | |
10816 12 13 1 0 0 0 0 | |
10817 13 27 1 1 0 0 0 | |
10818 6 7 1 0 0 0 0 | |
10819 16 28 1 1 0 0 0 | |
10820 1 2 1 1 0 0 0 | |
10821 12 29 1 6 0 0 0 | |
10822 17 30 1 6 0 0 0 | |
10823 M END | |
10824 > <Name> | |
10825 Drospirenone | |
10826 | |
10827 > <MolecularFormula> | |
10828 C24H30O3 | |
10829 | |
10830 > <MolecularWeight> | |
10831 366.49 | |
10832 | |
10833 > <ExactMass> | |
10834 366.2195 | |
10835 | |
10836 > <HeavyAtoms> | |
10837 27 | |
10838 | |
10839 > <Rings> | |
10840 7 | |
10841 | |
10842 > <AromaticRings> | |
10843 0 | |
10844 | |
10845 > <MolecularVolume> | |
10846 355.69 | |
10847 | |
10848 > <RotatableBonds> | |
10849 0 | |
10850 | |
10851 > <HydrogenBondDonors> | |
10852 0 | |
10853 | |
10854 > <HydrogenBondAcceptors> | |
10855 3 | |
10856 | |
10857 > <SLogP> | |
10858 4.59 | |
10859 | |
10860 > <SMR> | |
10861 100.01 | |
10862 | |
10863 > <TPSA> | |
10864 45.44 | |
10865 | |
10866 > <Fsp3Carbons> | |
10867 0.83 | |
10868 | |
10869 > <Sp3Carbons> | |
10870 20 | |
10871 | |
10872 > <MolecularComplexity> | |
10873 41 | |
10874 | |
10875 $$$$ | |
10876 Estrofurate | |
10877 NPC 12051113412D | |
10878 | |
10879 30 34 0 0 0 0 999 V2000 | |
10880 2.1126 1.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10881 1.2898 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10882 1.0268 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10883 1.6902 0.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10884 2.3577 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10885 -2.5947 -2.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10886 -2.5959 -3.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10887 -1.8830 -3.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10888 -1.8848 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10889 -1.1712 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10890 -1.1678 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10891 -0.4544 -3.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10892 0.2601 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10893 -0.4612 -1.9220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10894 0.2561 -2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10895 0.2582 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10896 -0.4633 -1.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10897 0.9755 -1.0987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10898 0.9680 -1.9285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10899 2.4005 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10900 2.4080 -1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10901 1.6933 -0.6857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10902 -3.3123 -3.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10903 -4.0272 -3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10904 -4.7420 -3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10905 -4.0314 -2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10906 2.4021 -0.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10907 0.9683 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10908 0.9600 -2.7512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10909 -0.4655 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10910 6 7 2 0 0 0 0 | |
10911 2 3 2 0 0 0 0 | |
10912 7 8 1 0 0 0 0 | |
10913 8 11 2 0 0 0 0 | |
10914 14 17 1 0 0 0 0 | |
10915 15 19 1 0 0 0 0 | |
10916 18 16 1 0 0 0 0 | |
10917 16 17 1 0 0 0 0 | |
10918 18 19 1 0 0 0 0 | |
10919 3 4 1 0 0 0 0 | |
10920 10 9 2 0 0 0 0 | |
10921 9 6 1 0 0 0 0 | |
10922 10 11 1 0 0 0 0 | |
10923 4 5 2 0 0 0 0 | |
10924 20 21 1 0 0 0 0 | |
10925 21 22 1 0 0 0 0 | |
10926 22 18 1 0 0 0 0 | |
10927 19 20 1 0 0 0 0 | |
10928 5 1 1 0 0 0 0 | |
10929 7 23 1 0 0 0 0 | |
10930 1 2 1 0 0 0 0 | |
10931 23 24 1 0 0 0 0 | |
10932 24 25 1 0 0 0 0 | |
10933 10 14 1 0 0 0 0 | |
10934 24 26 2 0 0 0 0 | |
10935 22 4 1 6 0 0 0 | |
10936 11 12 1 0 0 0 0 | |
10937 22 27 1 1 0 0 0 | |
10938 12 13 1 0 0 0 0 | |
10939 18 28 1 1 0 0 0 | |
10940 13 15 2 0 0 0 0 | |
10941 19 29 1 6 0 0 0 | |
10942 14 15 1 0 0 0 0 | |
10943 14 30 1 6 0 0 0 | |
10944 M END | |
10945 > <Name> | |
10946 Estrofurate | |
10947 | |
10948 > <MolecularFormula> | |
10949 C24H26O4 | |
10950 | |
10951 > <MolecularWeight> | |
10952 378.46 | |
10953 | |
10954 > <ExactMass> | |
10955 378.1831 | |
10956 | |
10957 > <HeavyAtoms> | |
10958 28 | |
10959 | |
10960 > <Rings> | |
10961 5 | |
10962 | |
10963 > <AromaticRings> | |
10964 2 | |
10965 | |
10966 > <MolecularVolume> | |
10967 356.84 | |
10968 | |
10969 > <RotatableBonds> | |
10970 3 | |
10971 | |
10972 > <HydrogenBondDonors> | |
10973 1 | |
10974 | |
10975 > <HydrogenBondAcceptors> | |
10976 4 | |
10977 | |
10978 > <SLogP> | |
10979 4.87 | |
10980 | |
10981 > <SMR> | |
10982 104.95 | |
10983 | |
10984 > <TPSA> | |
10985 59.67 | |
10986 | |
10987 > <Fsp3Carbons> | |
10988 0.46 | |
10989 | |
10990 > <Sp3Carbons> | |
10991 11 | |
10992 | |
10993 > <MolecularComplexity> | |
10994 51 | |
10995 | |
10996 $$$$ | |
10997 Levocabastine | |
10998 NPC 12051113412D | |
10999 | |
11000 32 35 0 0 0 0 999 V2000 | |
11001 6.6901 -1.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11002 7.2225 -2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11003 6.3006 -1.1803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11004 6.3258 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11005 7.4508 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11006 7.9790 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11007 6.7616 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11008 5.4257 -1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11009 6.7189 -0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11010 5.4797 -2.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11011 7.8648 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11012 8.3257 -1.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11013 8.4400 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11014 7.1755 -3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11015 5.0406 -1.8374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11016 8.0399 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11017 4.3085 -1.8521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11018 3.9085 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11019 3.8902 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11020 3.1050 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11021 3.0652 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11022 2.6694 -1.8087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11023 2.0404 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11024 1.9192 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11025 2.5014 -3.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11026 1.2516 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11027 0.9658 -1.2161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11028 1.9836 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11029 0.7333 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11030 1.2194 -3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11031 0.7158 -4.5839 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
11032 4.7698 -1.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11033 1 2 1 1 0 0 0 | |
11034 1 3 1 0 0 0 0 | |
11035 1 4 1 0 0 0 0 | |
11036 1 5 1 6 0 0 0 | |
11037 2 6 2 0 0 0 0 | |
11038 2 7 1 0 0 0 0 | |
11039 3 8 1 0 0 0 0 | |
11040 3 9 1 1 0 0 0 | |
11041 4 10 1 0 0 0 0 | |
11042 5 11 1 0 0 0 0 | |
11043 5 12 2 0 0 0 0 | |
11044 6 13 1 0 0 0 0 | |
11045 7 14 2 0 0 0 0 | |
11046 8 15 1 0 0 0 0 | |
11047 13 16 2 0 0 0 0 | |
11048 15 17 1 0 0 0 0 | |
11049 17 18 1 0 0 0 0 | |
11050 17 19 1 0 0 0 0 | |
11051 18 20 1 0 0 0 0 | |
11052 19 21 1 0 0 0 0 | |
11053 20 22 1 0 0 0 0 | |
11054 22 23 1 6 0 0 0 | |
11055 22 24 1 1 0 0 0 | |
11056 23 25 2 0 0 0 0 | |
11057 23 26 1 0 0 0 0 | |
11058 24 27 3 0 0 0 0 | |
11059 25 28 1 0 0 0 0 | |
11060 26 29 2 0 0 0 0 | |
11061 28 30 2 0 0 0 0 | |
11062 30 31 1 0 0 0 0 | |
11063 10 15 1 0 0 0 0 | |
11064 14 16 1 0 0 0 0 | |
11065 21 22 1 0 0 0 0 | |
11066 29 30 1 0 0 0 0 | |
11067 17 32 1 6 0 0 0 | |
11068 M END | |
11069 > <Name> | |
11070 Levocabastine | |
11071 | |
11072 > <MolecularFormula> | |
11073 C26H29FN2O2 | |
11074 | |
11075 > <MolecularWeight> | |
11076 420.52 | |
11077 | |
11078 > <ExactMass> | |
11079 420.2213 | |
11080 | |
11081 > <HeavyAtoms> | |
11082 31 | |
11083 | |
11084 > <Rings> | |
11085 4 | |
11086 | |
11087 > <AromaticRings> | |
11088 2 | |
11089 | |
11090 > <MolecularVolume> | |
11091 409.01 | |
11092 | |
11093 > <RotatableBonds> | |
11094 4 | |
11095 | |
11096 > <HydrogenBondDonors> | |
11097 1 | |
11098 | |
11099 > <HydrogenBondAcceptors> | |
11100 4 | |
11101 | |
11102 > <SLogP> | |
11103 5.75 | |
11104 | |
11105 > <SMR> | |
11106 118.55 | |
11107 | |
11108 > <TPSA> | |
11109 64.33 | |
11110 | |
11111 > <Fsp3Carbons> | |
11112 0.46 | |
11113 | |
11114 > <Sp3Carbons> | |
11115 12 | |
11116 | |
11117 > <MolecularComplexity> | |
11118 60 | |
11119 | |
11120 $$$$ | |
11121 Nivacortol | |
11122 NPC 12051113412D | |
11123 | |
11124 35 40 0 0 0 0 999 V2000 | |
11125 1.3690 0.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11126 0.6564 0.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11127 2.0887 0.6845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11128 1.3690 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11129 -0.0492 0.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11130 0.6564 1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11131 2.0887 1.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11132 2.8715 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11133 0.6564 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11134 -0.0492 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11135 -0.7688 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11136 -0.0492 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11137 1.3690 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11138 2.8715 1.7622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11139 2.0571 2.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11140 3.3524 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11141 -0.7688 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11142 -1.4814 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11143 2.8645 2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11144 3.8825 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11145 -1.4814 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11146 -2.2712 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11147 3.7351 2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11148 -2.2712 -0.7899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11149 -2.7452 -0.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11150 -2.5240 -1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11151 -1.9694 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11152 -3.3279 -1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11153 -2.2256 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11154 -3.5806 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11155 -3.0330 -3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11156 -3.2892 -3.9141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
11157 0.6634 -0.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11158 2.1308 0.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11159 1.3690 1.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11160 1 2 1 0 0 0 0 | |
11161 1 3 1 0 0 0 0 | |
11162 1 4 1 0 0 0 0 | |
11163 2 5 1 0 0 0 0 | |
11164 2 6 1 0 0 0 0 | |
11165 3 7 1 0 0 0 0 | |
11166 3 8 1 0 0 0 0 | |
11167 4 9 1 0 0 0 0 | |
11168 5 10 1 0 0 0 0 | |
11169 5 11 1 0 0 0 0 | |
11170 5 12 1 1 0 0 0 | |
11171 6 13 1 0 0 0 0 | |
11172 7 14 1 0 0 0 0 | |
11173 7 15 1 1 0 0 0 | |
11174 8 16 1 0 0 0 0 | |
11175 10 17 2 0 0 0 0 | |
11176 11 18 1 0 0 0 0 | |
11177 14 19 1 6 0 0 0 | |
11178 14 20 1 1 0 0 0 | |
11179 17 21 1 0 0 0 0 | |
11180 18 22 1 0 0 0 0 | |
11181 19 23 3 0 0 0 0 | |
11182 21 24 1 0 0 0 0 | |
11183 22 25 2 0 0 0 0 | |
11184 24 26 1 0 0 0 0 | |
11185 26 27 2 0 0 0 0 | |
11186 26 28 1 0 0 0 0 | |
11187 27 29 1 0 0 0 0 | |
11188 28 30 2 0 0 0 0 | |
11189 29 31 2 0 0 0 0 | |
11190 31 32 1 0 0 0 0 | |
11191 7 13 1 0 0 0 0 | |
11192 9 10 1 0 0 0 0 | |
11193 14 16 1 0 0 0 0 | |
11194 18 21 2 0 0 0 0 | |
11195 24 25 1 0 0 0 0 | |
11196 30 31 1 0 0 0 0 | |
11197 2 33 1 6 0 0 0 | |
11198 3 34 1 6 0 0 0 | |
11199 1 35 1 1 0 0 0 | |
11200 M END | |
11201 > <Name> | |
11202 Nivacortol | |
11203 | |
11204 > <MolecularFormula> | |
11205 C28H31FN2O | |
11206 | |
11207 > <MolecularWeight> | |
11208 430.56 | |
11209 | |
11210 > <ExactMass> | |
11211 430.2420 | |
11212 | |
11213 > <HeavyAtoms> | |
11214 32 | |
11215 | |
11216 > <Rings> | |
11217 6 | |
11218 | |
11219 > <AromaticRings> | |
11220 2 | |
11221 | |
11222 > <MolecularVolume> | |
11223 412.74 | |
11224 | |
11225 > <RotatableBonds> | |
11226 1 | |
11227 | |
11228 > <HydrogenBondDonors> | |
11229 1 | |
11230 | |
11231 > <HydrogenBondAcceptors> | |
11232 3 | |
11233 | |
11234 > <SLogP> | |
11235 5.84 | |
11236 | |
11237 > <SMR> | |
11238 123.88 | |
11239 | |
11240 > <TPSA> | |
11241 38.05 | |
11242 | |
11243 > <Fsp3Carbons> | |
11244 0.54 | |
11245 | |
11246 > <Sp3Carbons> | |
11247 15 | |
11248 | |
11249 > <MolecularComplexity> | |
11250 68 | |
11251 | |
11252 $$$$ | |
11253 Deserpidine | |
11254 NPC 12051113412D | |
11255 | |
11256 45 50 0 0 0 0 999 V2000 | |
11257 -1.7471 1.3341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11258 -2.4887 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11259 -1.0245 1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11260 -1.7012 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11261 -2.4773 2.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11262 -3.2418 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11263 -0.3135 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11264 -1.0627 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11265 -0.9787 0.1223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11266 -3.2801 2.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11267 -1.7891 3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11268 -3.7426 2.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11269 -0.2867 0.5430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11270 -0.9710 -0.6805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11271 -3.6395 3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11272 -4.5722 2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11273 0.4052 0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11274 -0.2600 -1.0627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11275 -1.6744 -1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11276 -4.4613 3.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11277 -4.9277 2.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11278 0.4167 -0.6385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11279 -0.2484 -1.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11280 -1.6592 -1.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11281 -2.3971 -0.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11282 1.1507 -1.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11283 0.4320 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11284 -2.3665 -2.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11285 1.8465 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11286 2.5690 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11287 1.8351 0.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11288 3.2877 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11289 2.5919 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11290 4.0178 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11291 3.3145 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11292 4.0331 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11293 4.7022 -0.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11294 3.3680 -3.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11295 4.7557 -2.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11296 4.7175 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11297 2.4849 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11298 5.3941 -2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11299 -1.7471 2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11300 -1.0092 0.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11301 -0.2867 -0.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11302 1 2 1 0 0 0 0 | |
11303 1 3 1 0 0 0 0 | |
11304 1 4 1 0 0 0 0 | |
11305 2 5 2 0 0 0 0 | |
11306 2 6 1 0 0 0 0 | |
11307 3 7 1 0 0 0 0 | |
11308 3 8 1 0 0 0 0 | |
11309 4 9 1 0 0 0 0 | |
11310 5 10 1 0 0 0 0 | |
11311 5 11 1 0 0 0 0 | |
11312 6 12 1 0 0 0 0 | |
11313 7 13 1 0 0 0 0 | |
11314 9 14 1 0 0 0 0 | |
11315 10 15 2 0 0 0 0 | |
11316 12 16 2 0 0 0 0 | |
11317 13 17 1 0 0 0 0 | |
11318 14 18 1 0 0 0 0 | |
11319 14 19 1 1 0 0 0 | |
11320 15 20 1 0 0 0 0 | |
11321 16 21 1 0 0 0 0 | |
11322 17 22 1 0 0 0 0 | |
11323 18 23 1 6 0 0 0 | |
11324 19 24 1 0 0 0 0 | |
11325 19 25 2 0 0 0 0 | |
11326 22 26 1 1 0 0 0 | |
11327 23 27 1 0 0 0 0 | |
11328 24 28 1 0 0 0 0 | |
11329 26 29 1 0 0 0 0 | |
11330 29 30 1 0 0 0 0 | |
11331 29 31 2 0 0 0 0 | |
11332 30 32 2 0 0 0 0 | |
11333 30 33 1 0 0 0 0 | |
11334 32 34 1 0 0 0 0 | |
11335 33 35 2 0 0 0 0 | |
11336 34 36 2 0 0 0 0 | |
11337 34 37 1 0 0 0 0 | |
11338 35 38 1 0 0 0 0 | |
11339 36 39 1 0 0 0 0 | |
11340 37 40 1 0 0 0 0 | |
11341 38 41 1 0 0 0 0 | |
11342 39 42 1 0 0 0 0 | |
11343 8 11 1 0 0 0 0 | |
11344 9 13 1 0 0 0 0 | |
11345 10 12 1 0 0 0 0 | |
11346 18 22 1 0 0 0 0 | |
11347 20 21 2 0 0 0 0 | |
11348 35 36 1 0 0 0 0 | |
11349 1 43 1 1 0 0 0 | |
11350 9 44 1 6 0 0 0 | |
11351 13 45 1 6 0 0 0 | |
11352 M END | |
11353 > <Name> | |
11354 Deserpidine | |
11355 | |
11356 > <MolecularFormula> | |
11357 C32H38N2O8 | |
11358 | |
11359 > <MolecularWeight> | |
11360 578.65 | |
11361 | |
11362 > <ExactMass> | |
11363 578.2628 | |
11364 | |
11365 > <HeavyAtoms> | |
11366 42 | |
11367 | |
11368 > <Rings> | |
11369 6 | |
11370 | |
11371 > <AromaticRings> | |
11372 2 | |
11373 | |
11374 > <MolecularVolume> | |
11375 534.76 | |
11376 | |
11377 > <RotatableBonds> | |
11378 9 | |
11379 | |
11380 > <HydrogenBondDonors> | |
11381 1 | |
11382 | |
11383 > <HydrogenBondAcceptors> | |
11384 10 | |
11385 | |
11386 > <SLogP> | |
11387 5.42 | |
11388 | |
11389 > <SMR> | |
11390 157.30 | |
11391 | |
11392 > <TPSA> | |
11393 104.79 | |
11394 | |
11395 > <Fsp3Carbons> | |
11396 0.50 | |
11397 | |
11398 > <Sp3Carbons> | |
11399 16 | |
11400 | |
11401 > <MolecularComplexity> | |
11402 65 | |
11403 | |
11404 $$$$ | |
11405 Epicriptine | |
11406 NPC 12051113412D | |
11407 | |
11408 46 52 0 0 1 0 999 V2000 | |
11409 -1.0698 -0.5119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11410 -1.7713 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11411 -2.4859 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11412 -2.5081 -1.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11413 -3.2340 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11414 -3.9276 -1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11415 -4.7299 -1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11416 -5.1517 -0.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11417 -4.6032 -0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11418 -4.6245 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11419 -3.9245 1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11420 -3.1967 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11421 -3.1786 -0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11422 -3.8810 -0.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11423 -1.8118 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11424 -1.8194 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11425 -1.0869 -1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11426 -2.4859 0.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11427 -2.5081 -2.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11428 -0.3455 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11429 0.3588 -0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11430 -0.3256 0.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11431 1.0830 -0.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11432 1.2538 1.1726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11433 0.6875 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11434 1.8938 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11435 1.9993 0.8193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11436 1.0830 -0.9763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11437 1.7975 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11438 0.3685 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11439 1.9993 2.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11440 2.7138 1.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11441 2.7138 2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11442 1.0073 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11443 0.6718 2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11444 1.2849 2.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11445 1.8278 3.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11446 2.4937 -0.5652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11447 3.4283 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11448 3.4283 0.8193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11449 4.1428 1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11450 3.4283 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11451 4.1428 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11452 2.7138 0.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11453 0.4570 1.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11454 0.4810 1.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11455 1 2 1 0 0 0 0 | |
11456 3 2 1 0 0 0 0 | |
11457 3 4 1 0 0 0 0 | |
11458 4 5 1 0 0 0 0 | |
11459 5 6 1 0 0 0 0 | |
11460 6 7 2 0 0 0 0 | |
11461 7 8 1 0 0 0 0 | |
11462 8 9 1 0 0 0 0 | |
11463 9 10 1 0 0 0 0 | |
11464 10 11 2 0 0 0 0 | |
11465 11 12 1 0 0 0 0 | |
11466 12 13 2 0 0 0 0 | |
11467 3 13 1 0 0 0 0 | |
11468 13 14 1 0 0 0 0 | |
11469 6 14 1 0 0 0 0 | |
11470 9 14 2 0 0 0 0 | |
11471 4 15 1 0 0 0 0 | |
11472 15 16 1 0 0 0 0 | |
11473 15 17 1 0 0 0 0 | |
11474 1 17 1 0 0 0 0 | |
11475 3 18 1 6 0 0 0 | |
11476 4 19 1 1 0 0 0 | |
11477 1 20 1 1 0 0 0 | |
11478 20 21 1 0 0 0 0 | |
11479 20 22 2 0 0 0 0 | |
11480 25 23 1 0 0 0 0 | |
11481 23 26 1 0 0 0 0 | |
11482 24 25 1 0 0 0 0 | |
11483 26 27 1 0 0 0 0 | |
11484 23 28 1 1 0 0 0 | |
11485 28 29 1 0 0 0 0 | |
11486 28 30 1 0 0 0 0 | |
11487 23 21 1 6 0 0 0 | |
11488 27 32 1 0 0 0 0 | |
11489 24 27 1 0 0 0 0 | |
11490 36 24 1 0 0 0 0 | |
11491 32 33 1 0 0 0 0 | |
11492 31 33 1 0 0 0 0 | |
11493 31 37 1 0 0 0 0 | |
11494 34 35 1 0 0 0 0 | |
11495 35 36 1 0 0 0 0 | |
11496 34 37 1 0 0 0 0 | |
11497 36 31 1 0 0 0 0 | |
11498 26 38 2 0 0 0 0 | |
11499 33 39 2 0 0 0 0 | |
11500 32 40 1 0 0 0 0 | |
11501 40 41 1 6 0 0 0 | |
11502 40 42 1 0 0 0 0 | |
11503 42 43 1 0 0 0 0 | |
11504 32 44 1 1 0 0 0 | |
11505 24 45 1 6 0 0 0 | |
11506 36 46 1 1 0 0 0 | |
11507 M END | |
11508 > <Name> | |
11509 Epicriptine | |
11510 | |
11511 > <MolecularFormula> | |
11512 C32H43N5O5 | |
11513 | |
11514 > <MolecularWeight> | |
11515 577.71 | |
11516 | |
11517 > <ExactMass> | |
11518 577.3264 | |
11519 | |
11520 > <HeavyAtoms> | |
11521 42 | |
11522 | |
11523 > <Rings> | |
11524 7 | |
11525 | |
11526 > <AromaticRings> | |
11527 2 | |
11528 | |
11529 > <MolecularVolume> | |
11530 534.31 | |
11531 | |
11532 > <RotatableBonds> | |
11533 5 | |
11534 | |
11535 > <HydrogenBondDonors> | |
11536 3 | |
11537 | |
11538 > <HydrogenBondAcceptors> | |
11539 10 | |
11540 | |
11541 > <SLogP> | |
11542 4.37 | |
11543 | |
11544 > <SMR> | |
11545 159.31 | |
11546 | |
11547 > <TPSA> | |
11548 120.28 | |
11549 | |
11550 > <Fsp3Carbons> | |
11551 0.66 | |
11552 | |
11553 > <Sp3Carbons> | |
11554 21 | |
11555 | |
11556 > <MolecularComplexity> | |
11557 80 | |
11558 | |
11559 $$$$ | |
11560 Ceftibuten | |
11561 NPC 12051113412D | |
11562 | |
11563 28 30 0 0 0 0 999 V2000 | |
11564 1.9185 -0.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11565 1.9278 0.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11566 1.0459 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11567 2.6735 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11568 1.0366 0.0619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11569 2.6178 0.5539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11570 0.4517 -1.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11571 3.4255 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11572 2.6735 -2.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11573 0.3404 0.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11574 3.4255 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11575 1.9278 -2.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11576 3.4440 -2.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11577 -0.4053 0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11578 -1.1171 0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11579 -0.4053 -0.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11580 -1.8411 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11581 -1.1078 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11582 -2.1506 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11583 -2.6333 0.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11584 -3.0511 -0.7117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11585 -3.3946 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11586 -4.0939 0.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11587 1.7143 0.8588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11588 -0.3884 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11589 -0.3783 2.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11590 -1.0877 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11591 0.3411 2.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11592 1 2 1 0 0 0 0 | |
11593 1 3 1 0 0 0 0 | |
11594 1 4 1 0 0 0 0 | |
11595 2 5 1 0 0 0 0 | |
11596 2 6 1 0 0 0 0 | |
11597 3 7 2 0 0 0 0 | |
11598 4 8 2 0 0 0 0 | |
11599 4 9 1 0 0 0 0 | |
11600 5 10 1 1 0 0 0 | |
11601 6 11 1 0 0 0 0 | |
11602 9 12 1 0 0 0 0 | |
11603 9 13 2 0 0 0 0 | |
11604 10 14 1 0 0 0 0 | |
11605 14 15 1 0 0 0 0 | |
11606 14 16 2 0 0 0 0 | |
11607 15 17 1 0 0 0 0 | |
11608 15 18 2 0 0 0 0 | |
11609 17 19 2 0 0 0 0 | |
11610 17 20 1 0 0 0 0 | |
11611 19 21 1 0 0 0 0 | |
11612 20 22 2 0 0 0 0 | |
11613 22 23 1 0 0 0 0 | |
11614 3 5 1 0 0 0 0 | |
11615 8 11 1 0 0 0 0 | |
11616 21 22 1 0 0 0 0 | |
11617 2 24 1 6 0 0 0 | |
11618 18 25 1 0 0 0 0 | |
11619 25 26 1 0 0 0 0 | |
11620 26 27 1 0 0 0 0 | |
11621 26 28 2 0 0 0 0 | |
11622 M END | |
11623 > <Name> | |
11624 Ceftibuten | |
11625 | |
11626 > <MolecularFormula> | |
11627 C15H14N4O6S2 | |
11628 | |
11629 > <MolecularWeight> | |
11630 410.42 | |
11631 | |
11632 > <ExactMass> | |
11633 410.0355 | |
11634 | |
11635 > <HeavyAtoms> | |
11636 27 | |
11637 | |
11638 > <Rings> | |
11639 3 | |
11640 | |
11641 > <AromaticRings> | |
11642 1 | |
11643 | |
11644 > <MolecularVolume> | |
11645 332.72 | |
11646 | |
11647 > <RotatableBonds> | |
11648 6 | |
11649 | |
11650 > <HydrogenBondDonors> | |
11651 4 | |
11652 | |
11653 > <HydrogenBondAcceptors> | |
11654 10 | |
11655 | |
11656 > <SLogP> | |
11657 0.81 | |
11658 | |
11659 > <SMR> | |
11660 99.01 | |
11661 | |
11662 > <TPSA> | |
11663 162.92 | |
11664 | |
11665 > <Fsp3Carbons> | |
11666 0.27 | |
11667 | |
11668 > <Sp3Carbons> | |
11669 4 | |
11670 | |
11671 > <MolecularComplexity> | |
11672 65 | |
11673 | |
11674 $$$$ | |
11675 Dimyristoyl lecithin | |
11676 NPC 12051113412D | |
11677 | |
11678 46 45 0 0 0 0 999 V2000 | |
11679 5.4194 -5.3875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
11680 8.2577 -5.1467 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
11681 4.9426 -4.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11682 5.8964 -6.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11683 6.0926 -4.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11684 5.3410 -3.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11685 4.4953 -6.1363 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
11686 6.8365 -5.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11687 7.5096 -4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11688 7.8968 -5.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11689 9.0016 -5.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11690 8.6604 -4.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11691 5.3725 -3.1611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11692 7.5333 -2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11693 7.5282 -1.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11694 6.8128 -3.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11695 6.0891 -2.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11696 8.2570 -3.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11697 8.9756 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11698 16.1938 -2.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11699 15.4752 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11700 11.8636 -2.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11701 11.1451 -3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11702 10.4214 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11703 9.7028 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11704 14.7480 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11705 14.0294 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11706 13.3057 -2.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11707 12.5873 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11708 16.9175 -3.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11709 3.9443 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11710 4.6553 -2.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11711 3.9443 -3.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11712 3.2332 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11713 2.5222 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11714 -4.5926 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11715 -3.8816 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11716 -2.4594 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11717 -3.1704 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11718 1.8111 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11719 1.1000 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11720 0.3890 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11721 -0.3262 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11722 -1.0373 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11723 -1.7484 -3.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11724 -5.3036 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11725 13 17 1 1 0 0 0 | |
11726 18 14 1 0 0 0 0 | |
11727 19 18 1 0 0 0 0 | |
11728 20 21 1 0 0 0 0 | |
11729 21 26 1 0 0 0 0 | |
11730 22 23 1 0 0 0 0 | |
11731 23 24 1 0 0 0 0 | |
11732 24 25 1 0 0 0 0 | |
11733 25 19 1 0 0 0 0 | |
11734 26 27 1 0 0 0 0 | |
11735 27 28 1 0 0 0 0 | |
11736 28 29 1 0 0 0 0 | |
11737 29 22 1 0 0 0 0 | |
11738 30 20 1 0 0 0 0 | |
11739 6 3 1 0 0 0 0 | |
11740 7 1 1 0 0 0 0 | |
11741 8 5 1 0 0 0 0 | |
11742 9 8 1 0 0 0 0 | |
11743 10 2 1 0 0 0 0 | |
11744 11 2 1 0 0 0 0 | |
11745 12 2 1 0 0 0 0 | |
11746 6 13 1 0 0 0 0 | |
11747 2 9 1 0 0 0 0 | |
11748 3 1 1 0 0 0 0 | |
11749 4 1 2 0 0 0 0 | |
11750 5 1 1 0 0 0 0 | |
11751 14 16 1 0 0 0 0 | |
11752 15 14 2 0 0 0 0 | |
11753 16 17 1 0 0 0 0 | |
11754 31 32 1 0 0 0 0 | |
11755 33 31 2 0 0 0 0 | |
11756 34 31 1 0 0 0 0 | |
11757 35 34 1 0 0 0 0 | |
11758 36 37 1 0 0 0 0 | |
11759 37 39 1 0 0 0 0 | |
11760 38 45 1 0 0 0 0 | |
11761 39 38 1 0 0 0 0 | |
11762 40 35 1 0 0 0 0 | |
11763 41 40 1 0 0 0 0 | |
11764 42 41 1 0 0 0 0 | |
11765 43 42 1 0 0 0 0 | |
11766 44 43 1 0 0 0 0 | |
11767 45 44 1 0 0 0 0 | |
11768 46 36 1 0 0 0 0 | |
11769 32 13 1 0 0 0 0 | |
11770 M CHG 2 2 1 7 -1 | |
11771 M END | |
11772 > <Name> | |
11773 Dimyristoyl lecithin | |
11774 | |
11775 > <MolecularFormula> | |
11776 C36H72NO8P | |
11777 | |
11778 > <MolecularWeight> | |
11779 677.93 | |
11780 | |
11781 > <ExactMass> | |
11782 677.4996 | |
11783 | |
11784 > <HeavyAtoms> | |
11785 46 | |
11786 | |
11787 > <Rings> | |
11788 0 | |
11789 | |
11790 > <AromaticRings> | |
11791 0 | |
11792 | |
11793 > <MolecularVolume> | |
11794 727.23 | |
11795 | |
11796 > <RotatableBonds> | |
11797 36 | |
11798 | |
11799 > <HydrogenBondDonors> | |
11800 0 | |
11801 | |
11802 > <HydrogenBondAcceptors> | |
11803 9 | |
11804 | |
11805 > <SLogP> | |
11806 10.48 | |
11807 | |
11808 > <SMR> | |
11809 187.88 | |
11810 | |
11811 > <TPSA> | |
11812 111.19 | |
11813 | |
11814 > <Fsp3Carbons> | |
11815 0.94 | |
11816 | |
11817 > <Sp3Carbons> | |
11818 34 | |
11819 | |
11820 > <MolecularComplexity> | |
11821 49 | |
11822 | |
11823 $$$$ | |
11824 Tocofibrate | |
11825 NPC 12051113412D | |
11826 | |
11827 44 46 0 0 1 0 999 V2000 | |
11828 8.0798 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11829 8.3236 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11830 9.1280 0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11831 7.7629 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11832 6.9584 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11833 6.3978 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11834 5.5933 -0.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11835 5.3495 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11836 5.0327 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11837 4.2282 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11838 3.6675 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11839 2.8631 -0.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11840 2.6193 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11841 2.3024 -1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11842 1.4980 -1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11843 0.9373 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11844 0.1328 -1.7573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11845 0.6935 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11846 0.1328 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11847 -0.5816 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11848 -1.2961 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11849 -2.0106 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11850 -2.0106 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11851 -2.7250 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11852 -3.4395 -0.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11853 -3.4395 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11854 -2.7250 0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11855 -4.1540 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11856 -4.5665 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11857 -3.7415 1.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11858 -4.8685 1.1302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11859 -4.8685 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11860 -4.1540 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11861 -4.1540 3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11862 -4.8685 3.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11863 -4.8685 4.4302 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
11864 -5.5829 3.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11865 -5.5829 2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11866 -2.7250 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11867 -3.4395 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11868 -2.0106 -2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11869 -2.0106 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11870 -1.2961 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11871 -0.5816 -2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11872 1 2 1 0 0 0 0 | |
11873 2 3 1 0 0 0 0 | |
11874 2 4 1 0 0 0 0 | |
11875 4 5 1 0 0 0 0 | |
11876 5 6 1 0 0 0 0 | |
11877 6 7 1 0 0 0 0 | |
11878 7 8 1 6 0 0 0 | |
11879 7 9 1 0 0 0 0 | |
11880 9 10 1 0 0 0 0 | |
11881 10 11 1 0 0 0 0 | |
11882 11 12 1 0 0 0 0 | |
11883 12 13 1 6 0 0 0 | |
11884 12 14 1 0 0 0 0 | |
11885 14 15 1 0 0 0 0 | |
11886 15 16 1 0 0 0 0 | |
11887 16 17 1 0 0 0 0 | |
11888 17 18 1 6 0 0 0 | |
11889 17 19 1 0 0 0 0 | |
11890 19 20 1 0 0 0 0 | |
11891 20 21 1 0 0 0 0 | |
11892 21 22 1 0 0 0 0 | |
11893 22 23 1 0 0 0 0 | |
11894 22 24 2 0 0 0 0 | |
11895 24 25 1 0 0 0 0 | |
11896 25 26 1 0 0 0 0 | |
11897 26 27 2 0 0 0 0 | |
11898 26 28 1 0 0 0 0 | |
11899 28 29 1 0 0 0 0 | |
11900 28 30 1 0 0 0 0 | |
11901 28 31 1 0 0 0 0 | |
11902 31 32 1 0 0 0 0 | |
11903 32 33 1 0 0 0 0 | |
11904 33 34 2 0 0 0 0 | |
11905 34 35 1 0 0 0 0 | |
11906 35 36 1 0 0 0 0 | |
11907 35 37 2 0 0 0 0 | |
11908 37 38 1 0 0 0 0 | |
11909 32 38 2 0 0 0 0 | |
11910 24 39 1 0 0 0 0 | |
11911 39 40 1 0 0 0 0 | |
11912 39 41 2 0 0 0 0 | |
11913 41 42 1 0 0 0 0 | |
11914 41 43 1 0 0 0 0 | |
11915 21 43 2 0 0 0 0 | |
11916 43 44 1 0 0 0 0 | |
11917 17 44 1 0 0 0 0 | |
11918 M END | |
11919 > <Name> | |
11920 Tocofibrate | |
11921 | |
11922 > <MolecularFormula> | |
11923 C39H59ClO4 | |
11924 | |
11925 > <MolecularWeight> | |
11926 627.34 | |
11927 | |
11928 > <ExactMass> | |
11929 626.4102 | |
11930 | |
11931 > <HeavyAtoms> | |
11932 44 | |
11933 | |
11934 > <Rings> | |
11935 3 | |
11936 | |
11937 > <AromaticRings> | |
11938 2 | |
11939 | |
11940 > <MolecularVolume> | |
11941 656.27 | |
11942 | |
11943 > <RotatableBonds> | |
11944 17 | |
11945 | |
11946 > <HydrogenBondDonors> | |
11947 0 | |
11948 | |
11949 > <HydrogenBondAcceptors> | |
11950 4 | |
11951 | |
11952 > <SLogP> | |
11953 12.12 | |
11954 | |
11955 > <SMR> | |
11956 185.54 | |
11957 | |
11958 > <TPSA> | |
11959 46.83 | |
11960 | |
11961 > <Fsp3Carbons> | |
11962 0.67 | |
11963 | |
11964 > <Sp3Carbons> | |
11965 26 | |
11966 | |
11967 > <MolecularComplexity> | |
11968 49 | |
11969 | |
11970 $$$$ | |
11971 Paramethasone | |
11972 NPC 12051113412D | |
11973 | |
11974 31 34 0 0 1 0 999 V2000 | |
11975 2.9810 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11976 2.1560 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11977 1.6711 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11978 0.8865 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11979 0.1720 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11980 0.1720 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11981 -0.5424 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11982 -0.5424 -3.0574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
11983 -1.2569 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11984 -1.9714 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11985 -2.6859 -1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11986 -3.4003 -2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11987 -2.6859 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11988 -1.9714 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11989 -1.2569 -0.9949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11990 -1.2569 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11991 -0.5424 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11992 -0.5424 0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11993 -1.2569 0.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11994 0.1720 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11995 0.8865 0.2426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11996 0.8277 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11997 1.6711 0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11998 2.1465 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11999 1.6828 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12000 2.4030 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12001 0.9742 1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12002 0.9859 2.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12003 0.2774 2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12004 -0.4429 2.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12005 0.2890 3.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12006 2 1 1 6 0 0 0 | |
12007 2 3 1 0 0 0 0 | |
12008 4 3 1 1 0 0 0 | |
12009 5 4 1 0 0 0 0 | |
12010 5 6 1 6 0 0 0 | |
12011 6 7 1 0 0 0 0 | |
12012 7 8 1 6 0 0 0 | |
12013 7 9 1 0 0 0 0 | |
12014 9 10 2 0 0 0 0 | |
12015 10 11 1 0 0 0 0 | |
12016 11 12 2 0 0 0 0 | |
12017 11 13 1 0 0 0 0 | |
12018 13 14 2 0 0 0 0 | |
12019 15 14 1 0 0 0 0 | |
12020 15 9 1 0 0 0 0 | |
12021 15 16 1 0 0 0 0 | |
12022 17 15 1 1 0 0 0 | |
12023 17 5 1 0 0 0 0 | |
12024 17 18 1 0 0 0 0 | |
12025 18 19 1 1 0 0 0 | |
12026 18 20 1 0 0 0 0 | |
12027 21 20 1 0 0 0 0 | |
12028 4 21 1 0 0 0 0 | |
12029 21 22 1 1 0 0 0 | |
12030 21 23 1 0 0 0 0 | |
12031 23 2 1 0 0 0 0 | |
12032 23 24 1 6 0 0 0 | |
12033 23 25 1 0 0 0 0 | |
12034 25 26 2 0 0 0 0 | |
12035 25 27 1 0 0 0 0 | |
12036 27 28 1 0 0 0 0 | |
12037 28 29 1 0 0 0 0 | |
12038 29 30 1 0 0 0 0 | |
12039 29 31 2 0 0 0 0 | |
12040 M APO 9 2 1 4 1 5 1 7 1 15 1 17 1 18 1 21 1 23 1 | |
12041 M END | |
12042 > <Name> | |
12043 Paramethasone | |
12044 | |
12045 > <MolecularFormula> | |
12046 C24H31FO6 | |
12047 | |
12048 > <MolecularWeight> | |
12049 434.50 | |
12050 | |
12051 > <ExactMass> | |
12052 434.2105 | |
12053 | |
12054 > <HeavyAtoms> | |
12055 31 | |
12056 | |
12057 > <Rings> | |
12058 4 | |
12059 | |
12060 > <AromaticRings> | |
12061 0 | |
12062 | |
12063 > <MolecularVolume> | |
12064 419.93 | |
12065 | |
12066 > <RotatableBonds> | |
12067 4 | |
12068 | |
12069 > <HydrogenBondDonors> | |
12070 2 | |
12071 | |
12072 > <HydrogenBondAcceptors> | |
12073 6 | |
12074 | |
12075 > <SLogP> | |
12076 3.47 | |
12077 | |
12078 > <SMR> | |
12079 111.45 | |
12080 | |
12081 > <TPSA> | |
12082 100.90 | |
12083 | |
12084 > <Fsp3Carbons> | |
12085 0.71 | |
12086 | |
12087 > <Sp3Carbons> | |
12088 17 | |
12089 | |
12090 > <MolecularComplexity> | |
12091 49 | |
12092 | |
12093 $$$$ | |
12094 Cortivazol | |
12095 NPC 12051113412D | |
12096 | |
12097 42 47 0 0 1 0 999 V2000 | |
12098 3.7856 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12099 2.9606 0.4418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12100 2.4757 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12101 1.6911 0.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12102 0.9766 -0.3832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12103 0.9766 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12104 0.2621 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12105 0.2621 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12106 -0.4523 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12107 -1.1668 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12108 -1.8813 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12109 -1.8813 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12110 -1.1668 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12111 -0.4523 -0.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12112 -0.4523 0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12113 0.2621 0.0293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12114 0.2621 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12115 -0.4523 1.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12116 0.9766 1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12117 1.6911 0.8543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12118 1.6323 1.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12119 2.4757 1.1092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12120 2.9511 1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12121 2.4874 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12122 3.2076 2.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12123 1.7788 2.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12124 1.7905 3.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12125 1.0819 3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12126 0.3617 3.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12127 1.0936 4.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12128 -2.6659 -0.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12129 -3.1508 -0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
12130 -2.6659 -1.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
12131 -2.9208 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12132 -2.3688 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12133 -2.6238 -3.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12134 -3.4307 -3.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12135 -3.9828 -3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12136 -3.7278 -2.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12137 0.2621 -0.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12138 0.9766 0.4418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12139 1.6911 -0.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12140 2 1 1 6 0 0 0 | |
12141 2 3 1 0 0 0 0 | |
12142 4 3 1 0 0 0 0 | |
12143 5 4 1 0 0 0 0 | |
12144 5 6 1 0 0 0 0 | |
12145 6 7 2 0 0 0 0 | |
12146 7 8 1 0 0 0 0 | |
12147 7 9 1 0 0 0 0 | |
12148 9 10 2 0 0 0 0 | |
12149 10 11 1 0 0 0 0 | |
12150 11 12 2 0 0 0 0 | |
12151 12 13 1 0 0 0 0 | |
12152 14 13 1 0 0 0 0 | |
12153 14 9 1 0 0 0 0 | |
12154 14 15 1 1 0 0 0 | |
12155 16 14 1 0 0 0 0 | |
12156 16 5 1 0 0 0 0 | |
12157 16 17 1 0 0 0 0 | |
12158 17 18 1 1 0 0 0 | |
12159 17 19 1 0 0 0 0 | |
12160 20 19 1 0 0 0 0 | |
12161 4 20 1 0 0 0 0 | |
12162 20 21 1 1 0 0 0 | |
12163 20 22 1 0 0 0 0 | |
12164 22 2 1 0 0 0 0 | |
12165 22 23 1 6 0 0 0 | |
12166 22 24 1 1 0 0 0 | |
12167 24 25 2 0 0 0 0 | |
12168 24 26 1 0 0 0 0 | |
12169 26 27 1 0 0 0 0 | |
12170 27 28 1 0 0 0 0 | |
12171 28 29 1 0 0 0 0 | |
12172 28 30 2 0 0 0 0 | |
12173 12 31 1 0 0 0 0 | |
12174 31 32 2 0 0 0 0 | |
12175 32 33 1 0 0 0 0 | |
12176 11 33 1 0 0 0 0 | |
12177 33 34 1 0 0 0 0 | |
12178 34 35 1 0 0 0 0 | |
12179 35 36 2 0 0 0 0 | |
12180 36 37 1 0 0 0 0 | |
12181 37 38 2 0 0 0 0 | |
12182 38 39 1 0 0 0 0 | |
12183 34 39 2 0 0 0 0 | |
12184 16 40 1 6 0 0 0 | |
12185 5 41 1 1 0 0 0 | |
12186 4 42 1 6 0 0 0 | |
12187 M END | |
12188 > <Name> | |
12189 Cortivazol | |
12190 | |
12191 > <MolecularFormula> | |
12192 C32H38N2O5 | |
12193 | |
12194 > <MolecularWeight> | |
12195 530.65 | |
12196 | |
12197 > <ExactMass> | |
12198 530.2781 | |
12199 | |
12200 > <HeavyAtoms> | |
12201 39 | |
12202 | |
12203 > <Rings> | |
12204 6 | |
12205 | |
12206 > <AromaticRings> | |
12207 2 | |
12208 | |
12209 > <MolecularVolume> | |
12210 508.39 | |
12211 | |
12212 > <RotatableBonds> | |
12213 5 | |
12214 | |
12215 > <HydrogenBondDonors> | |
12216 2 | |
12217 | |
12218 > <HydrogenBondAcceptors> | |
12219 7 | |
12220 | |
12221 > <SLogP> | |
12222 5.16 | |
12223 | |
12224 > <SMR> | |
12225 148.19 | |
12226 | |
12227 > <TPSA> | |
12228 101.65 | |
12229 | |
12230 > <Fsp3Carbons> | |
12231 0.53 | |
12232 | |
12233 > <Sp3Carbons> | |
12234 17 | |
12235 | |
12236 > <MolecularComplexity> | |
12237 69 | |
12238 | |
12239 $$$$ | |
12240 Samixogrel | |
12241 NPC 12051113412D | |
12242 | |
12243 33 35 0 0 0 0 999 V2000 | |
12244 -1.4026 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
12245 -1.4038 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12246 -0.6884 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12247 0.0287 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12248 0.0258 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12249 -0.6902 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12250 -0.6964 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12251 -1.4137 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12252 0.0167 -2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12253 -1.4179 -3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12254 -2.1351 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12255 -2.1393 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12256 -2.8566 -4.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12257 -3.5738 -4.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12258 -2.8607 -5.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12259 0.0129 -3.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12260 0.7252 -3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12261 1.4402 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12262 1.4386 -2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12263 0.7257 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12264 2.1518 -3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12265 2.8649 -3.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12266 3.5780 -3.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
12267 4.2911 -3.2194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
12268 5.0042 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12269 5.0004 -4.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12270 5.7127 -4.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12271 6.4278 -4.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12272 6.4261 -3.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12273 5.7133 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12274 7.1393 -4.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
12275 3.8740 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12276 4.6997 -2.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12277 7 8 2 0 0 0 0 | |
12278 16 17 1 0 0 0 0 | |
12279 17 18 2 0 0 0 0 | |
12280 7 9 1 0 0 0 0 | |
12281 18 19 1 0 0 0 0 | |
12282 4 5 1 0 0 0 0 | |
12283 19 20 2 0 0 0 0 | |
12284 20 9 1 0 0 0 0 | |
12285 8 10 1 0 0 0 0 | |
12286 18 21 1 0 0 0 0 | |
12287 2 3 1 0 0 0 0 | |
12288 21 22 1 0 0 0 0 | |
12289 10 11 1 0 0 0 0 | |
12290 22 23 1 0 0 0 0 | |
12291 5 6 2 0 0 0 0 | |
12292 23 24 1 0 0 0 0 | |
12293 11 12 1 0 0 0 0 | |
12294 24 25 1 0 0 0 0 | |
12295 6 1 1 0 0 0 0 | |
12296 25 26 2 0 0 0 0 | |
12297 12 13 1 0 0 0 0 | |
12298 26 27 1 0 0 0 0 | |
12299 1 2 2 0 0 0 0 | |
12300 27 28 2 0 0 0 0 | |
12301 13 14 1 0 0 0 0 | |
12302 28 29 1 0 0 0 0 | |
12303 3 7 1 0 0 0 0 | |
12304 29 30 2 0 0 0 0 | |
12305 30 25 1 0 0 0 0 | |
12306 13 15 2 0 0 0 0 | |
12307 28 31 1 0 0 0 0 | |
12308 3 4 2 0 0 0 0 | |
12309 24 32 2 0 0 0 0 | |
12310 9 16 2 0 0 0 0 | |
12311 24 33 2 0 0 0 0 | |
12312 M END | |
12313 > <Name> | |
12314 Samixogrel | |
12315 | |
12316 > <MolecularFormula> | |
12317 C25H25ClN2O4S | |
12318 | |
12319 > <MolecularWeight> | |
12320 485.00 | |
12321 | |
12322 > <ExactMass> | |
12323 484.1224 | |
12324 | |
12325 > <HeavyAtoms> | |
12326 33 | |
12327 | |
12328 > <Rings> | |
12329 3 | |
12330 | |
12331 > <AromaticRings> | |
12332 3 | |
12333 | |
12334 > <MolecularVolume> | |
12335 433.12 | |
12336 | |
12337 > <RotatableBonds> | |
12338 10 | |
12339 | |
12340 > <HydrogenBondDonors> | |
12341 2 | |
12342 | |
12343 > <HydrogenBondAcceptors> | |
12344 6 | |
12345 | |
12346 > <SLogP> | |
12347 6.31 | |
12348 | |
12349 > <SMR> | |
12350 130.12 | |
12351 | |
12352 > <TPSA> | |
12353 96.36 | |
12354 | |
12355 > <Fsp3Carbons> | |
12356 0.20 | |
12357 | |
12358 > <Sp3Carbons> | |
12359 5 | |
12360 | |
12361 > <MolecularComplexity> | |
12362 72 | |
12363 | |
12364 $$$$ |