Mercurial > repos > deepakjadmin > mayatool3_test2
comparison data/Sample2.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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-1:000000000000 | 0:4816e4a8ae95 |
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1 Fluprednidene | |
2 NPC 12051113412D | |
3 | |
4 30 33 0 0 0 0 999 V2000 | |
5 6.9176 -5.9788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6 5.4770 -6.7835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7 4.7567 -7.1857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8 6.9192 -6.8038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9 7.6933 -5.7303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10 6.1989 -7.2061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11 8.1919 -6.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12 4.7584 -8.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
13 5.4754 -5.9585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
14 6.1956 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
15 7.7076 -7.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
16 4.0348 -6.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
17 4.0381 -8.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
18 8.3250 -4.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
19 6.2006 -8.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
20 3.3145 -7.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
21 3.3162 -7.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
22 5.4803 -8.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
23 9.0169 -6.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
24 5.4760 -7.7798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
25 8.0128 -3.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
26 2.5938 -8.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
27 8.8569 -5.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
28 6.8863 -5.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
29 4.7853 -5.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
30 4.7226 -6.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
31 9.2318 -5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
32 9.8594 -4.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
33 6.1948 -6.1446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
34 6.9143 -7.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
35 3 2 1 0 0 0 0 | |
36 4 1 1 0 0 0 0 | |
37 5 1 1 0 0 0 0 | |
38 6 4 1 0 0 0 0 | |
39 7 5 1 0 0 0 0 | |
40 8 3 1 0 0 0 0 | |
41 9 10 1 0 0 0 0 | |
42 10 1 1 0 0 0 0 | |
43 11 4 1 0 0 0 0 | |
44 12 3 1 0 0 0 0 | |
45 13 8 2 0 0 0 0 | |
46 5 14 1 1 0 0 0 | |
47 15 6 1 0 0 0 0 | |
48 16 12 2 0 0 0 0 | |
49 17 13 1 0 0 0 0 | |
50 18 15 1 0 0 0 0 | |
51 19 7 2 0 0 0 0 | |
52 2 20 1 6 0 0 0 | |
53 21 14 2 0 0 0 0 | |
54 22 17 2 0 0 0 0 | |
55 5 23 1 6 0 0 0 | |
56 1 24 1 1 0 0 0 | |
57 9 25 1 1 0 0 0 | |
58 3 26 1 1 0 0 0 | |
59 27 14 1 0 0 0 0 | |
60 28 27 1 0 0 0 0 | |
61 7 11 1 0 0 0 0 | |
62 6 2 1 0 0 0 0 | |
63 18 8 1 0 0 0 0 | |
64 17 16 1 0 0 0 0 | |
65 6 29 1 1 0 0 0 | |
66 2 9 1 0 0 0 0 | |
67 4 30 1 6 0 0 0 | |
68 M END | |
69 > <Name> | |
70 Fluprednidene | |
71 | |
72 > <MolecularFormula> | |
73 C22H27FO5 | |
74 | |
75 > <MolecularWeight> | |
76 390.45 | |
77 | |
78 > <ExactMass> | |
79 390.1843 | |
80 | |
81 > <HeavyAtoms> | |
82 28 | |
83 | |
84 > <Rings> | |
85 4 | |
86 | |
87 > <AromaticRings> | |
88 0 | |
89 | |
90 > <MolecularVolume> | |
91 376.54 | |
92 | |
93 > <RotatableBonds> | |
94 2 | |
95 | |
96 > <HydrogenBondDonors> | |
97 3 | |
98 | |
99 > <HydrogenBondAcceptors> | |
100 5 | |
101 | |
102 > <SLogP> | |
103 2.96 | |
104 | |
105 > <SMR> | |
106 101.95 | |
107 | |
108 > <TPSA> | |
109 94.83 | |
110 | |
111 > <Fsp3Carbons> | |
112 0.64 | |
113 | |
114 > <Sp3Carbons> | |
115 14 | |
116 | |
117 > <MolecularComplexity> | |
118 53 | |
119 | |
120 $$$$ | |
121 Mitiglinide | |
122 NPC 12051113412D | |
123 | |
124 23 25 0 0 1 0 999 V2000 | |
125 4.3729 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
126 3.6584 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
127 2.9440 -3.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
128 3.6584 -2.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
129 2.9440 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
130 2.2295 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
131 2.2295 -3.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
132 1.5150 -2.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
133 0.7614 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
134 0.2093 -1.7426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
135 -0.6157 -1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
136 -1.0282 -1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
137 -0.6157 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
138 0.2093 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
139 0.6218 -1.0282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
140 1.4288 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
141 4.3729 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
142 5.0874 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
143 5.8019 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
144 6.5163 -2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
145 6.5163 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
146 5.8019 -3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
147 5.0874 -3.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
148 1 2 1 0 0 0 0 | |
149 2 3 2 0 0 0 0 | |
150 2 4 1 0 0 0 0 | |
151 4 5 1 0 0 0 0 | |
152 5 6 1 0 0 0 0 | |
153 6 7 2 0 0 0 0 | |
154 6 8 1 0 0 0 0 | |
155 8 9 1 0 0 0 0 | |
156 10 9 1 1 0 0 0 | |
157 10 11 1 0 0 0 0 | |
158 11 12 1 0 0 0 0 | |
159 12 13 1 0 0 0 0 | |
160 13 14 1 0 0 0 0 | |
161 14 15 1 0 0 0 0 | |
162 10 15 1 0 0 0 0 | |
163 15 16 1 1 0 0 0 | |
164 8 16 1 0 0 0 0 | |
165 4 17 1 6 0 0 0 | |
166 17 18 1 0 0 0 0 | |
167 18 19 2 0 0 0 0 | |
168 19 20 1 0 0 0 0 | |
169 20 21 2 0 0 0 0 | |
170 21 22 1 0 0 0 0 | |
171 22 23 2 0 0 0 0 | |
172 18 23 1 0 0 0 0 | |
173 M END | |
174 > <Name> | |
175 Mitiglinide | |
176 | |
177 > <MolecularFormula> | |
178 C19H25NO3 | |
179 | |
180 > <MolecularWeight> | |
181 315.41 | |
182 | |
183 > <ExactMass> | |
184 315.1834 | |
185 | |
186 > <HeavyAtoms> | |
187 23 | |
188 | |
189 > <Rings> | |
190 3 | |
191 | |
192 > <AromaticRings> | |
193 1 | |
194 | |
195 > <MolecularVolume> | |
196 313.45 | |
197 | |
198 > <RotatableBonds> | |
199 5 | |
200 | |
201 > <HydrogenBondDonors> | |
202 1 | |
203 | |
204 > <HydrogenBondAcceptors> | |
205 4 | |
206 | |
207 > <SLogP> | |
208 3.54 | |
209 | |
210 > <SMR> | |
211 88.90 | |
212 | |
213 > <TPSA> | |
214 57.61 | |
215 | |
216 > <Fsp3Carbons> | |
217 0.58 | |
218 | |
219 > <Sp3Carbons> | |
220 11 | |
221 | |
222 > <MolecularComplexity> | |
223 50 | |
224 | |
225 $$$$ | |
226 Flurandrenolide | |
227 NPC 12051113412D | |
228 | |
229 36 40 0 0 0 0 999 V2000 | |
230 1.3794 0.6951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
231 0.4645 0.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
232 1.7323 -0.1512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
233 2.1104 1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
234 1.2803 1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
235 0.4501 -0.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
236 -0.2124 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
237 0.3493 1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
238 1.1381 -0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
239 2.5390 0.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
240 2.9532 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
241 2.0402 2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
242 0.3115 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
243 -0.2268 -0.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
244 -0.9435 0.4213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
245 3.5186 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
246 3.2593 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
247 2.8469 2.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
248 -0.9435 -0.3998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
249 -0.2124 -1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
250 -1.5989 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
251 -1.6494 -0.8175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
252 -0.9076 -2.0276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
253 -1.6494 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
254 -2.3698 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
255 -1.6982 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
256 -1.3757 -2.8271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
257 -2.3338 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
258 -3.0721 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
259 -3.0721 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
260 -3.7706 -2.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
261 2.2112 -0.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
262 0.6555 -1.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
263 -0.2954 0.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
264 -0.9832 -1.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
265 -0.1873 -2.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
266 1 2 1 0 0 0 0 | |
267 1 3 1 0 0 0 0 | |
268 1 4 1 6 0 0 0 | |
269 1 5 1 1 0 0 0 | |
270 2 6 1 0 0 0 0 | |
271 2 7 1 0 0 0 0 | |
272 2 8 1 1 0 0 0 | |
273 3 9 1 0 0 0 0 | |
274 3 10 1 6 0 0 0 | |
275 4 11 1 0 0 0 0 | |
276 5 12 1 0 0 0 0 | |
277 5 13 2 0 0 0 0 | |
278 6 14 1 0 0 0 0 | |
279 7 15 1 0 0 0 0 | |
280 11 16 1 0 0 0 0 | |
281 11 17 1 0 0 0 0 | |
282 12 18 1 0 0 0 0 | |
283 14 19 1 0 0 0 0 | |
284 14 20 1 0 0 0 0 | |
285 15 21 1 1 0 0 0 | |
286 19 22 1 0 0 0 0 | |
287 20 23 1 0 0 0 0 | |
288 22 24 1 0 0 0 0 | |
289 22 25 1 0 0 0 0 | |
290 22 26 1 1 0 0 0 | |
291 23 27 1 6 0 0 0 | |
292 24 28 2 0 0 0 0 | |
293 25 29 1 0 0 0 0 | |
294 28 30 1 0 0 0 0 | |
295 30 31 2 0 0 0 0 | |
296 6 9 1 0 0 0 0 | |
297 10 11 1 0 0 0 0 | |
298 15 19 1 0 0 0 0 | |
299 23 24 1 0 0 0 0 | |
300 29 30 1 0 0 0 0 | |
301 3 32 1 1 0 0 0 | |
302 6 33 1 6 0 0 0 | |
303 14 34 1 1 0 0 0 | |
304 19 35 1 6 0 0 0 | |
305 23 36 1 1 0 0 0 | |
306 M END | |
307 > <Name> | |
308 Flurandrenolide | |
309 | |
310 > <MolecularFormula> | |
311 C24H33FO6 | |
312 | |
313 > <MolecularWeight> | |
314 436.51 | |
315 | |
316 > <ExactMass> | |
317 436.2261 | |
318 | |
319 > <HeavyAtoms> | |
320 31 | |
321 | |
322 > <Rings> | |
323 5 | |
324 | |
325 > <AromaticRings> | |
326 0 | |
327 | |
328 > <MolecularVolume> | |
329 412.85 | |
330 | |
331 > <RotatableBonds> | |
332 2 | |
333 | |
334 > <HydrogenBondDonors> | |
335 2 | |
336 | |
337 > <HydrogenBondAcceptors> | |
338 6 | |
339 | |
340 > <SLogP> | |
341 4.22 | |
342 | |
343 > <SMR> | |
344 111.67 | |
345 | |
346 > <TPSA> | |
347 97.20 | |
348 | |
349 > <Fsp3Carbons> | |
350 0.83 | |
351 | |
352 > <Sp3Carbons> | |
353 20 | |
354 | |
355 > <MolecularComplexity> | |
356 56 | |
357 | |
358 $$$$ | |
359 Tipifarnib | |
360 NPC 12051113412D | |
361 | |
362 34 38 0 0 0 0 999 V2000 | |
363 5.4994 -1.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
364 5.9119 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
365 5.4994 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
366 4.6744 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
367 4.2619 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
368 3.4369 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
369 3.0244 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
370 3.4369 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
371 4.2619 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
372 4.6744 -1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
373 6.7369 -1.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
374 5.9119 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
375 4.2619 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
376 4.6744 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
377 4.2619 -4.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
378 3.4369 -4.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
379 3.0244 -3.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
380 3.4369 -3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
381 4.6744 -5.3376 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
382 2.1995 -1.0507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
383 1.7870 -3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
384 2.6119 -3.1452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
385 2.8668 -2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
386 2.1995 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
387 1.5320 -2.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
388 0.7474 -2.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
389 2.1995 -0.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
390 2.9139 0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
391 2.9139 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
392 2.1995 1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
393 1.4849 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
394 1.4849 0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
395 2.1995 2.2493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
396 1.3744 -1.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
397 1 2 1 0 0 0 0 | |
398 2 3 1 0 0 0 0 | |
399 3 4 2 0 0 0 0 | |
400 4 5 1 0 0 0 0 | |
401 5 6 1 0 0 0 0 | |
402 6 7 2 0 0 0 0 | |
403 7 8 1 0 0 0 0 | |
404 8 9 2 0 0 0 0 | |
405 9 10 1 0 0 0 0 | |
406 1 10 1 0 0 0 0 | |
407 5 10 2 0 0 0 0 | |
408 2 11 2 0 0 0 0 | |
409 1 12 1 0 0 0 0 | |
410 13 14 1 0 0 0 0 | |
411 14 15 2 0 0 0 0 | |
412 15 16 1 0 0 0 0 | |
413 16 17 2 0 0 0 0 | |
414 17 18 1 0 0 0 0 | |
415 13 18 2 0 0 0 0 | |
416 15 19 1 0 0 0 0 | |
417 4 13 1 0 0 0 0 | |
418 21 22 2 0 0 0 0 | |
419 22 23 1 0 0 0 0 | |
420 23 24 2 0 0 0 0 | |
421 24 25 1 0 0 0 0 | |
422 21 25 1 0 0 0 0 | |
423 25 26 1 0 0 0 0 | |
424 20 24 1 0 0 0 0 | |
425 27 28 1 0 0 0 0 | |
426 28 29 2 0 0 0 0 | |
427 29 30 1 0 0 0 0 | |
428 30 31 2 0 0 0 0 | |
429 31 32 1 0 0 0 0 | |
430 27 32 2 0 0 0 0 | |
431 30 33 1 0 0 0 0 | |
432 20 27 1 0 0 0 0 | |
433 20 34 1 6 0 0 0 | |
434 7 20 1 0 0 0 0 | |
435 M END | |
436 > <Name> | |
437 Tipifarnib | |
438 | |
439 > <MolecularFormula> | |
440 C27H22Cl2N4O | |
441 | |
442 > <MolecularWeight> | |
443 489.40 | |
444 | |
445 > <ExactMass> | |
446 488.1171 | |
447 | |
448 > <HeavyAtoms> | |
449 34 | |
450 | |
451 > <Rings> | |
452 5 | |
453 | |
454 > <AromaticRings> | |
455 5 | |
456 | |
457 > <MolecularVolume> | |
458 408.25 | |
459 | |
460 > <RotatableBonds> | |
461 4 | |
462 | |
463 > <HydrogenBondDonors> | |
464 1 | |
465 | |
466 > <HydrogenBondAcceptors> | |
467 5 | |
468 | |
469 > <SLogP> | |
470 6.40 | |
471 | |
472 > <SMR> | |
473 138.47 | |
474 | |
475 > <TPSA> | |
476 65.84 | |
477 | |
478 > <Fsp3Carbons> | |
479 0.11 | |
480 | |
481 > <Sp3Carbons> | |
482 3 | |
483 | |
484 > <MolecularComplexity> | |
485 64 | |
486 | |
487 $$$$ | |
488 Roxifiban | |
489 NPC 12051113412D | |
490 | |
491 34 35 0 0 0 0 999 V2000 | |
492 4.6972 1.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
493 5.5371 0.3646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
494 4.7835 0.7002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
495 4.1160 0.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
496 5.3647 2.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
497 3.9436 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
498 6.2046 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
499 6.9582 0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
500 6.1183 1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
501 6.7858 2.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
502 7.5394 1.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
503 8.2069 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
504 8.9606 1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
505 3.3624 0.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
506 2.6949 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
507 2.7811 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
508 1.9413 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
509 1.2738 -0.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
510 0.4892 -1.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
511 0.0042 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
512 0.4892 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
513 1.2738 -0.0835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
514 -0.8208 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
515 -1.2333 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
516 -2.0583 -1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
517 -2.4708 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
518 -2.0583 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
519 -1.2333 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
520 -3.2958 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
521 -3.7083 -1.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
522 -3.7083 0.2185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
523 3.2761 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
524 1.2738 0.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
525 4.7835 -0.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
526 3 2 1 1 0 0 0 | |
527 1 3 1 0 0 0 0 | |
528 3 4 1 0 0 0 0 | |
529 1 5 2 0 0 0 0 | |
530 1 6 1 0 0 0 0 | |
531 7 8 2 0 0 0 0 | |
532 10 11 1 0 0 0 0 | |
533 11 12 1 0 0 0 0 | |
534 12 13 1 0 0 0 0 | |
535 9 10 1 0 0 0 0 | |
536 7 9 1 0 0 0 0 | |
537 2 7 1 0 0 0 0 | |
538 15 16 2 0 0 0 0 | |
539 15 17 1 0 0 0 0 | |
540 18 19 1 0 0 0 0 | |
541 19 20 2 0 0 0 0 | |
542 20 21 1 0 0 0 0 | |
543 21 22 1 0 0 0 0 | |
544 18 22 1 0 0 0 0 | |
545 23 24 1 0 0 0 0 | |
546 24 25 2 0 0 0 0 | |
547 25 26 1 0 0 0 0 | |
548 26 27 2 0 0 0 0 | |
549 27 28 1 0 0 0 0 | |
550 23 28 2 0 0 0 0 | |
551 29 30 2 0 0 0 0 | |
552 29 31 1 0 0 0 0 | |
553 26 29 1 0 0 0 0 | |
554 20 23 1 0 0 0 0 | |
555 22 17 1 6 0 0 0 | |
556 14 15 1 0 0 0 0 | |
557 4 14 1 0 0 0 0 | |
558 6 32 1 0 0 0 0 | |
559 22 33 1 1 0 0 0 | |
560 3 34 1 6 0 0 0 | |
561 M END | |
562 > <Name> | |
563 Roxifiban | |
564 | |
565 > <MolecularFormula> | |
566 C21H29N5O6 | |
567 | |
568 > <MolecularWeight> | |
569 447.48 | |
570 | |
571 > <ExactMass> | |
572 447.2118 | |
573 | |
574 > <HeavyAtoms> | |
575 32 | |
576 | |
577 > <Rings> | |
578 2 | |
579 | |
580 > <AromaticRings> | |
581 1 | |
582 | |
583 > <MolecularVolume> | |
584 422.86 | |
585 | |
586 > <RotatableBonds> | |
587 14 | |
588 | |
589 > <HydrogenBondDonors> | |
590 4 | |
591 | |
592 > <HydrogenBondAcceptors> | |
593 11 | |
594 | |
595 > <SLogP> | |
596 2.18 | |
597 | |
598 > <SMR> | |
599 118.31 | |
600 | |
601 > <TPSA> | |
602 167.26 | |
603 | |
604 > <Fsp3Carbons> | |
605 0.48 | |
606 | |
607 > <Sp3Carbons> | |
608 10 | |
609 | |
610 > <MolecularComplexity> | |
611 78 | |
612 | |
613 $$$$ | |
614 Salazosulfadimidine | |
615 NPC 12051113412D | |
616 | |
617 30 32 0 0 0 0 999 V2000 | |
618 0.9050 -5.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
619 0.9050 -4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
620 1.6195 -4.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
621 1.6195 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
622 2.3339 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
623 0.9050 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
624 0.1905 -3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
625 -0.5239 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
626 -0.5239 -2.0075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
627 -1.3489 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
628 0.3011 -2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
629 -0.5239 -1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
630 0.1905 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
631 0.1905 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
632 -0.5239 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
633 -1.2384 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
634 -1.2384 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
635 -0.5239 1.2925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
636 0.1905 1.7050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
637 0.1905 2.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
638 0.9050 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
639 0.9050 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
640 0.1905 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
641 0.1905 5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
642 -0.5239 3.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
643 -0.5239 2.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
644 -1.2384 4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
645 -1.9529 3.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
646 -1.2384 5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
647 0.1905 -4.0700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
648 1 2 1 0 0 0 0 | |
649 2 3 1 0 0 0 0 | |
650 3 4 2 0 0 0 0 | |
651 4 5 1 0 0 0 0 | |
652 4 6 1 0 0 0 0 | |
653 6 7 2 0 0 0 0 | |
654 7 8 1 0 0 0 0 | |
655 8 9 1 0 0 0 0 | |
656 9 10 2 0 0 0 0 | |
657 9 11 2 0 0 0 0 | |
658 9 12 1 0 0 0 0 | |
659 12 13 1 0 0 0 0 | |
660 13 14 2 0 0 0 0 | |
661 14 15 1 0 0 0 0 | |
662 15 16 2 0 0 0 0 | |
663 16 17 1 0 0 0 0 | |
664 12 17 2 0 0 0 0 | |
665 18 15 1 0 0 0 0 | |
666 18 19 2 0 0 0 0 | |
667 19 20 1 0 0 0 0 | |
668 20 21 1 0 0 0 0 | |
669 21 22 2 0 0 0 0 | |
670 22 23 1 0 0 0 0 | |
671 23 24 1 0 0 0 0 | |
672 23 25 2 0 0 0 0 | |
673 25 26 1 0 0 0 0 | |
674 20 26 2 0 0 0 0 | |
675 25 27 1 0 0 0 0 | |
676 27 28 1 0 0 0 0 | |
677 27 29 2 0 0 0 0 | |
678 7 30 1 0 0 0 0 | |
679 2 30 2 0 0 0 0 | |
680 M END | |
681 > <Name> | |
682 Salazosulfadimidine | |
683 | |
684 > <MolecularFormula> | |
685 C19H17N5O5S | |
686 | |
687 > <MolecularWeight> | |
688 427.43 | |
689 | |
690 > <ExactMass> | |
691 427.0950 | |
692 | |
693 > <HeavyAtoms> | |
694 30 | |
695 | |
696 > <Rings> | |
697 3 | |
698 | |
699 > <AromaticRings> | |
700 3 | |
701 | |
702 > <MolecularVolume> | |
703 355.90 | |
704 | |
705 > <RotatableBonds> | |
706 5 | |
707 | |
708 > <HydrogenBondDonors> | |
709 3 | |
710 | |
711 > <HydrogenBondAcceptors> | |
712 10 | |
713 | |
714 > <SLogP> | |
715 4.79 | |
716 | |
717 > <SMR> | |
718 108.04 | |
719 | |
720 > <TPSA> | |
721 154.20 | |
722 | |
723 > <Fsp3Carbons> | |
724 0.11 | |
725 | |
726 > <Sp3Carbons> | |
727 2 | |
728 | |
729 > <MolecularComplexity> | |
730 76 | |
731 | |
732 $$$$ | |
733 Triamcinolone benetonide | |
734 NPC 12051113412D | |
735 | |
736 47 52 0 0 0 0 999 V2000 | |
737 7.6155 -4.1818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
738 6.8309 -4.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
739 8.1004 -4.8493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
740 8.2906 -3.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
741 7.6085 -3.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
742 6.8309 -5.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
743 6.1129 -4.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
744 6.8309 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
745 8.8324 -4.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
746 9.1195 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
747 6.8450 -2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
748 8.2985 -2.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
749 6.1129 -5.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
750 5.3563 -4.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
751 9.7300 -3.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
752 9.2743 -2.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
753 6.8399 -2.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
754 5.3563 -5.2564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
755 6.1129 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
756 4.7189 -3.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
757 4.5963 -5.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
758 5.3528 -6.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
759 5.3563 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
760 4.5963 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
761 3.8398 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
762 4.5963 -5.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
763 3.8398 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
764 3.1042 -5.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
765 3.1042 -6.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
766 2.5298 -6.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
767 6.8239 -6.0935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
768 6.1094 -4.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
769 6.8327 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
770 7.5015 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
771 8.1701 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
772 8.8388 -0.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
773 9.5075 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
774 10.1762 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
775 6.1630 -0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
776 7.5015 -0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
777 9.5075 -2.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
778 10.8436 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
779 11.5119 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
780 11.5131 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
781 10.8405 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
782 10.1751 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
783 7.6155 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
784 7 14 1 0 0 0 0 | |
785 10 15 1 0 0 0 0 | |
786 10 16 1 0 0 0 0 | |
787 11 17 1 0 0 0 0 | |
788 13 18 1 0 0 0 0 | |
789 13 19 1 0 0 0 0 | |
790 14 20 1 1 0 0 0 | |
791 18 21 1 0 0 0 0 | |
792 18 22 1 6 0 0 0 | |
793 19 23 1 0 0 0 0 | |
794 21 24 1 0 0 0 0 | |
795 21 25 1 0 0 0 0 | |
796 21 26 1 1 0 0 0 | |
797 24 27 2 0 0 0 0 | |
798 25 28 2 0 0 0 0 | |
799 27 29 1 0 0 0 0 | |
800 29 30 2 0 0 0 0 | |
801 9 10 1 0 0 0 0 | |
802 14 18 1 0 0 0 0 | |
803 23 24 1 0 0 0 0 | |
804 28 29 1 0 0 0 0 | |
805 6 31 1 6 0 0 0 | |
806 13 32 1 1 0 0 0 | |
807 17 33 1 0 0 0 0 | |
808 33 34 1 0 0 0 0 | |
809 34 35 1 0 0 0 0 | |
810 1 4 1 6 0 0 0 | |
811 35 36 1 0 0 0 0 | |
812 1 5 1 1 0 0 0 | |
813 36 37 1 0 0 0 0 | |
814 37 38 1 0 0 0 0 | |
815 2 7 1 0 0 0 0 | |
816 33 39 2 0 0 0 0 | |
817 2 8 1 1 0 0 0 | |
818 34 40 1 0 0 0 0 | |
819 37 41 2 0 0 0 0 | |
820 3 9 1 6 0 0 0 | |
821 38 42 1 0 0 0 0 | |
822 4 10 1 0 0 0 0 | |
823 42 43 2 0 0 0 0 | |
824 5 11 1 0 0 0 0 | |
825 43 44 1 0 0 0 0 | |
826 5 12 2 0 0 0 0 | |
827 44 45 2 0 0 0 0 | |
828 6 13 1 0 0 0 0 | |
829 45 46 1 0 0 0 0 | |
830 46 38 2 0 0 0 0 | |
831 1 2 1 0 0 0 0 | |
832 2 6 1 0 0 0 0 | |
833 6 47 1 0 0 0 0 | |
834 47 3 1 0 0 0 0 | |
835 1 3 1 0 0 0 0 | |
836 M END | |
837 > <Name> | |
838 Triamcinolone benetonide | |
839 | |
840 > <MolecularFormula> | |
841 C35H42FNO8 | |
842 | |
843 > <MolecularWeight> | |
844 623.71 | |
845 | |
846 > <ExactMass> | |
847 623.2894 | |
848 | |
849 > <HeavyAtoms> | |
850 45 | |
851 | |
852 > <Rings> | |
853 6 | |
854 | |
855 > <AromaticRings> | |
856 1 | |
857 | |
858 > <MolecularVolume> | |
859 592.63 | |
860 | |
861 > <RotatableBonds> | |
862 8 | |
863 | |
864 > <HydrogenBondDonors> | |
865 2 | |
866 | |
867 > <HydrogenBondAcceptors> | |
868 9 | |
869 | |
870 > <SLogP> | |
871 6.04 | |
872 | |
873 > <SMR> | |
874 163.95 | |
875 | |
876 > <TPSA> | |
877 132.37 | |
878 | |
879 > <Fsp3Carbons> | |
880 0.60 | |
881 | |
882 > <Sp3Carbons> | |
883 21 | |
884 | |
885 > <MolecularComplexity> | |
886 70 | |
887 | |
888 $$$$ | |
889 Cinoctramide | |
890 NPC 12051113412D | |
891 | |
892 24 25 0 0 0 0 999 V2000 | |
893 4.9630 -0.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
894 4.8553 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
895 5.3575 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
896 6.1755 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
897 6.8300 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
898 6.9377 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
899 6.4355 -0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
900 5.6175 -0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
901 4.2485 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
902 3.5340 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
903 2.8196 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
904 2.1050 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
905 1.3906 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
906 0.6761 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
907 0.6761 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
908 1.3906 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
909 2.1050 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
910 4.2485 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
911 1.3906 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
912 2.1050 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
913 -0.0384 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
914 -0.7529 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
915 -0.0384 -0.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
916 -0.0384 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
917 1 2 1 0 0 0 0 | |
918 2 3 1 0 0 0 0 | |
919 3 4 1 0 0 0 0 | |
920 4 5 1 0 0 0 0 | |
921 5 6 1 0 0 0 0 | |
922 6 7 1 0 0 0 0 | |
923 7 8 1 0 0 0 0 | |
924 1 8 1 0 0 0 0 | |
925 9 10 1 0 0 0 0 | |
926 10 11 2 0 0 0 0 | |
927 11 12 1 0 0 0 0 | |
928 12 13 1 0 0 0 0 | |
929 13 14 2 0 0 0 0 | |
930 14 15 1 0 0 0 0 | |
931 15 16 2 0 0 0 0 | |
932 16 17 1 0 0 0 0 | |
933 12 17 2 0 0 0 0 | |
934 9 18 2 0 0 0 0 | |
935 19 20 1 0 0 0 0 | |
936 16 19 1 0 0 0 0 | |
937 21 22 1 0 0 0 0 | |
938 15 21 1 0 0 0 0 | |
939 23 24 1 0 0 0 0 | |
940 14 23 1 0 0 0 0 | |
941 1 9 1 0 0 0 0 | |
942 M END | |
943 > <Name> | |
944 Cinoctramide | |
945 | |
946 > <MolecularFormula> | |
947 C19H27NO4 | |
948 | |
949 > <MolecularWeight> | |
950 333.42 | |
951 | |
952 > <ExactMass> | |
953 333.1940 | |
954 | |
955 > <HeavyAtoms> | |
956 24 | |
957 | |
958 > <Rings> | |
959 2 | |
960 | |
961 > <AromaticRings> | |
962 1 | |
963 | |
964 > <MolecularVolume> | |
965 334.60 | |
966 | |
967 > <RotatableBonds> | |
968 5 | |
969 | |
970 > <HydrogenBondDonors> | |
971 0 | |
972 | |
973 > <HydrogenBondAcceptors> | |
974 5 | |
975 | |
976 > <SLogP> | |
977 4.09 | |
978 | |
979 > <SMR> | |
980 95.78 | |
981 | |
982 > <TPSA> | |
983 48.00 | |
984 | |
985 > <Fsp3Carbons> | |
986 0.53 | |
987 | |
988 > <Sp3Carbons> | |
989 10 | |
990 | |
991 > <MolecularComplexity> | |
992 52 | |
993 | |
994 $$$$ | |
995 Granisetron | |
996 NPC 12051113412D | |
997 | |
998 23 26 0 0 1 0 999 V2000 | |
999 -2.4204 -4.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1000 -2.1318 -3.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1001 -1.3369 -3.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1002 -1.3013 -2.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1003 -0.6135 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1004 -0.6643 -1.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1005 0.1249 -2.5470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1006 0.8127 -2.0914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1007 1.6290 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1008 1.5820 -0.9250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1009 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1010 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1011 0.2444 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1012 1.1634 -0.5574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1013 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1014 1.7132 -0.1214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1015 2.1310 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1016 -2.0742 -2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1017 -2.5875 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1018 -3.4035 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1019 -3.7062 -2.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1020 -3.1929 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1021 -2.3769 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1022 1 2 1 0 0 0 0 | |
1023 2 3 1 0 0 0 0 | |
1024 3 4 2 0 0 0 0 | |
1025 4 5 1 0 0 0 0 | |
1026 5 6 2 0 0 0 0 | |
1027 5 7 1 0 0 0 0 | |
1028 8 7 1 1 0 0 0 | |
1029 8 9 1 0 0 0 0 | |
1030 10 9 1 6 0 0 0 | |
1031 10 11 1 0 0 0 0 | |
1032 11 12 1 0 0 0 0 | |
1033 12 13 1 0 0 0 0 | |
1034 13 14 1 0 0 0 0 | |
1035 14 15 1 1 0 0 0 | |
1036 8 15 1 0 0 0 0 | |
1037 14 16 1 0 0 0 0 | |
1038 10 16 1 0 0 0 0 | |
1039 16 17 1 0 0 0 0 | |
1040 4 18 1 0 0 0 0 | |
1041 18 19 2 0 0 0 0 | |
1042 2 19 1 0 0 0 0 | |
1043 19 20 1 0 0 0 0 | |
1044 20 21 2 0 0 0 0 | |
1045 21 22 1 0 0 0 0 | |
1046 22 23 2 0 0 0 0 | |
1047 18 23 1 0 0 0 0 | |
1048 M END | |
1049 > <Name> | |
1050 Granisetron | |
1051 | |
1052 > <MolecularFormula> | |
1053 C18H24N4O | |
1054 | |
1055 > <MolecularWeight> | |
1056 312.41 | |
1057 | |
1058 > <ExactMass> | |
1059 312.1950 | |
1060 | |
1061 > <HeavyAtoms> | |
1062 23 | |
1063 | |
1064 > <Rings> | |
1065 4 | |
1066 | |
1067 > <AromaticRings> | |
1068 2 | |
1069 | |
1070 > <MolecularVolume> | |
1071 288.31 | |
1072 | |
1073 > <RotatableBonds> | |
1074 2 | |
1075 | |
1076 > <HydrogenBondDonors> | |
1077 1 | |
1078 | |
1079 > <HydrogenBondAcceptors> | |
1080 5 | |
1081 | |
1082 > <SLogP> | |
1083 3.18 | |
1084 | |
1085 > <SMR> | |
1086 91.93 | |
1087 | |
1088 > <TPSA> | |
1089 50.16 | |
1090 | |
1091 > <Fsp3Carbons> | |
1092 0.56 | |
1093 | |
1094 > <Sp3Carbons> | |
1095 10 | |
1096 | |
1097 > <MolecularComplexity> | |
1098 67 | |
1099 | |
1100 $$$$ | |
1101 Pirazmonam | |
1102 NPC 12051113412D | |
1103 | |
1104 46 49 0 0 0 0 999 V2000 | |
1105 13.7378 -14.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1106 13.3294 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1107 14.0462 -15.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1108 14.5616 -14.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1109 13.3294 -13.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1110 12.9141 -15.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1111 12.6126 -14.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1112 11.8958 -15.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1113 11.1861 -14.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1114 10.4693 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1115 10.4693 -16.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1116 9.7525 -14.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1117 8.0399 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1118 8.2487 -14.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1119 9.0428 -15.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1120 8.8339 -15.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1121 7.8332 -14.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1122 7.3161 -16.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1123 7.3161 -17.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1124 6.6062 -15.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1125 5.8965 -16.1801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
1126 6.3050 -16.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1127 5.4812 -15.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1128 4.4259 -16.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1129 3.8786 -16.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1130 4.2870 -17.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1131 5.0927 -17.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1132 5.1797 -16.5883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1133 4.2544 -15.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1134 3.0523 -16.7896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1135 2.5712 -17.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1136 2.8634 -18.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1137 1.7592 -17.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1138 1.4600 -16.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1139 0.6545 -16.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1140 0.1320 -17.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1141 0.4241 -17.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1142 1.2398 -17.9648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1143 0.3552 -15.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1144 -0.6835 -16.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1145 10.7777 -12.6682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
1146 11.6014 -12.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1147 11.8529 -13.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1148 11.1861 -13.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1149 10.5193 -13.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1150 12.0827 -12.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1151 1 2 1 0 0 0 0 | |
1152 2 3 1 0 0 0 0 | |
1153 1 4 2 0 0 0 0 | |
1154 1 5 1 0 0 0 0 | |
1155 2 6 1 0 0 0 0 | |
1156 9 10 1 0 0 0 0 | |
1157 10 11 2 0 0 0 0 | |
1158 13 14 1 0 0 0 0 | |
1159 14 15 1 0 0 0 0 | |
1160 15 16 1 0 0 0 0 | |
1161 13 16 1 0 0 0 0 | |
1162 14 17 2 0 0 0 0 | |
1163 18 19 2 0 0 0 0 | |
1164 21 22 2 0 0 0 0 | |
1165 21 23 2 0 0 0 0 | |
1166 24 25 1 0 0 0 0 | |
1167 25 26 1 0 0 0 0 | |
1168 26 27 1 0 0 0 0 | |
1169 27 28 1 0 0 0 0 | |
1170 24 28 1 0 0 0 0 | |
1171 24 29 2 0 0 0 0 | |
1172 31 32 2 0 0 0 0 | |
1173 33 34 2 0 0 0 0 | |
1174 34 35 1 0 0 0 0 | |
1175 35 36 1 0 0 0 0 | |
1176 36 37 2 0 0 0 0 | |
1177 37 38 1 0 0 0 0 | |
1178 33 38 1 0 0 0 0 | |
1179 35 39 2 0 0 0 0 | |
1180 36 40 1 0 0 0 0 | |
1181 31 33 1 0 0 0 0 | |
1182 30 31 1 0 0 0 0 | |
1183 25 30 1 0 0 0 0 | |
1184 21 28 1 0 0 0 0 | |
1185 20 21 1 0 0 0 0 | |
1186 18 20 1 0 0 0 0 | |
1187 13 18 1 0 0 0 0 | |
1188 12 15 1 0 0 0 0 | |
1189 10 12 1 0 0 0 0 | |
1190 41 42 1 0 0 0 0 | |
1191 42 43 2 0 0 0 0 | |
1192 43 44 1 0 0 0 0 | |
1193 44 45 2 0 0 0 0 | |
1194 41 45 1 0 0 0 0 | |
1195 42 46 1 0 0 0 0 | |
1196 9 44 1 0 0 0 0 | |
1197 8 9 2 0 0 0 0 | |
1198 7 8 1 0 0 0 0 | |
1199 2 7 1 0 0 0 0 | |
1200 M END | |
1201 > <Name> | |
1202 Pirazmonam | |
1203 | |
1204 > <MolecularFormula> | |
1205 C22H24N10O12S2 | |
1206 | |
1207 > <MolecularWeight> | |
1208 684.62 | |
1209 | |
1210 > <ExactMass> | |
1211 684.1017 | |
1212 | |
1213 > <HeavyAtoms> | |
1214 46 | |
1215 | |
1216 > <Rings> | |
1217 4 | |
1218 | |
1219 > <AromaticRings> | |
1220 2 | |
1221 | |
1222 > <MolecularVolume> | |
1223 538.74 | |
1224 | |
1225 > <RotatableBonds> | |
1226 10 | |
1227 | |
1228 > <HydrogenBondDonors> | |
1229 7 | |
1230 | |
1231 > <HydrogenBondAcceptors> | |
1232 22 | |
1233 | |
1234 > <SLogP> | |
1235 0.32 | |
1236 | |
1237 > <SMR> | |
1238 154.54 | |
1239 | |
1240 > <TPSA> | |
1241 316.19 | |
1242 | |
1243 > <Fsp3Carbons> | |
1244 0.32 | |
1245 | |
1246 > <Sp3Carbons> | |
1247 7 | |
1248 | |
1249 > <MolecularComplexity> | |
1250 99 | |
1251 | |
1252 $$$$ | |
1253 Prednimustine | |
1254 NPC 12051113412D | |
1255 | |
1256 44 48 0 0 1 0 999 V2000 | |
1257 -2.4548 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1258 -2.3960 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1259 -3.1105 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1260 -3.8250 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1261 -4.5394 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1262 -3.8250 -1.4437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1263 -3.1105 -1.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1264 -3.1105 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1265 -3.8250 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1266 -4.5394 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1267 -5.2539 -3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1268 -5.9684 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1269 -6.6829 -3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1270 -5.9684 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1271 -5.2539 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1272 -4.5394 -1.8562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1273 -4.5394 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1274 -2.3960 -1.4437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1275 -1.6114 -1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1276 -1.1265 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1277 -1.6114 -0.3637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1278 -1.5997 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1279 -1.1360 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1280 -1.4822 1.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1281 -0.3144 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1282 0.1611 0.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1283 0.9827 0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1284 1.3289 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1285 1.4581 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1286 2.2797 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1287 2.7551 2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1288 3.5768 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1289 3.9230 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1290 4.7446 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1291 5.2200 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1292 4.8738 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1293 4.0522 2.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1294 6.0416 1.8109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1295 6.5170 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1296 7.3387 2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1297 7.8141 3.0848 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1298 6.3878 1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1299 7.2094 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1300 7.5556 0.2386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
1301 2 1 1 1 0 0 0 | |
1302 2 3 1 0 0 0 0 | |
1303 4 3 1 0 0 0 0 | |
1304 4 5 1 1 0 0 0 | |
1305 6 4 1 1 0 0 0 | |
1306 6 7 1 0 0 0 0 | |
1307 7 8 1 6 0 0 0 | |
1308 8 9 1 0 0 0 0 | |
1309 9 10 1 0 0 0 0 | |
1310 10 11 2 0 0 0 0 | |
1311 11 12 1 0 0 0 0 | |
1312 12 13 2 0 0 0 0 | |
1313 12 14 1 0 0 0 0 | |
1314 14 15 2 0 0 0 0 | |
1315 16 15 1 0 0 0 0 | |
1316 6 16 1 0 0 0 0 | |
1317 16 10 1 0 0 0 0 | |
1318 16 17 1 1 0 0 0 | |
1319 7 18 1 0 0 0 0 | |
1320 18 2 1 0 0 0 0 | |
1321 18 19 1 1 0 0 0 | |
1322 19 20 1 0 0 0 0 | |
1323 21 20 1 0 0 0 0 | |
1324 2 21 1 0 0 0 0 | |
1325 21 22 1 6 0 0 0 | |
1326 21 23 1 0 0 0 0 | |
1327 23 24 2 0 0 0 0 | |
1328 23 25 1 0 0 0 0 | |
1329 25 26 1 0 0 0 0 | |
1330 26 27 1 0 0 0 0 | |
1331 27 28 2 0 0 0 0 | |
1332 27 29 1 0 0 0 0 | |
1333 29 30 1 0 0 0 0 | |
1334 30 31 1 0 0 0 0 | |
1335 31 32 1 0 0 0 0 | |
1336 32 33 1 0 0 0 0 | |
1337 33 34 2 0 0 0 0 | |
1338 34 35 1 0 0 0 0 | |
1339 35 36 2 0 0 0 0 | |
1340 36 37 1 0 0 0 0 | |
1341 32 37 2 0 0 0 0 | |
1342 35 38 1 0 0 0 0 | |
1343 38 39 1 0 0 0 0 | |
1344 39 40 1 0 0 0 0 | |
1345 40 41 1 0 0 0 0 | |
1346 38 42 1 0 0 0 0 | |
1347 42 43 1 0 0 0 0 | |
1348 43 44 1 0 0 0 0 | |
1349 M END | |
1350 > <Name> | |
1351 Prednimustine | |
1352 | |
1353 > <MolecularFormula> | |
1354 C35H45Cl2NO6 | |
1355 | |
1356 > <MolecularWeight> | |
1357 646.64 | |
1358 | |
1359 > <ExactMass> | |
1360 645.2624 | |
1361 | |
1362 > <HeavyAtoms> | |
1363 44 | |
1364 | |
1365 > <Rings> | |
1366 5 | |
1367 | |
1368 > <AromaticRings> | |
1369 1 | |
1370 | |
1371 > <MolecularVolume> | |
1372 614.40 | |
1373 | |
1374 > <RotatableBonds> | |
1375 13 | |
1376 | |
1377 > <HydrogenBondDonors> | |
1378 2 | |
1379 | |
1380 > <HydrogenBondAcceptors> | |
1381 7 | |
1382 | |
1383 > <SLogP> | |
1384 7.41 | |
1385 | |
1386 > <SMR> | |
1387 175.43 | |
1388 | |
1389 > <TPSA> | |
1390 104.14 | |
1391 | |
1392 > <Fsp3Carbons> | |
1393 0.63 | |
1394 | |
1395 > <Sp3Carbons> | |
1396 22 | |
1397 | |
1398 > <MolecularComplexity> | |
1399 63 | |
1400 | |
1401 $$$$ | |
1402 Tecadenoson | |
1403 NPC 12051113412D | |
1404 | |
1405 24 27 0 0 0 0 999 V2000 | |
1406 2.0477 -4.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1407 3.1777 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1408 3.6301 -4.6270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1409 3.8858 -5.4106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1410 3.3999 -6.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1411 4.7136 -5.4098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1412 5.1956 -6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1413 4.9647 -4.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1414 4.2973 -4.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1415 5.4866 -3.6898 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
1416 6.1821 -3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1417 5.9762 -2.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1418 5.1521 -2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1419 4.6330 -1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1420 4.9367 -0.9847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1421 3.8160 -1.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1422 3.5174 -2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1423 4.0337 -3.2905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1424 4.8484 -3.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1425 5.1829 1.0521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1426 4.3609 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1427 4.0947 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1428 4.7549 -0.2136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1429 5.4317 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1430 4 6 1 0 0 0 0 | |
1431 6 7 1 6 0 0 0 | |
1432 6 8 1 0 0 0 0 | |
1433 3 9 1 0 0 0 0 | |
1434 8 10 1 1 0 0 0 | |
1435 10 11 1 0 0 0 0 | |
1436 11 12 2 0 0 0 0 | |
1437 12 13 1 0 0 0 0 | |
1438 13 14 2 0 0 0 0 | |
1439 14 15 1 0 0 0 0 | |
1440 14 16 1 0 0 0 0 | |
1441 16 17 2 0 0 0 0 | |
1442 17 18 1 0 0 0 0 | |
1443 18 19 2 0 0 0 0 | |
1444 13 19 1 0 0 0 0 | |
1445 10 19 1 0 0 0 0 | |
1446 9 8 1 0 0 0 0 | |
1447 1 2 1 0 0 0 0 | |
1448 3 2 1 1 0 0 0 | |
1449 3 4 1 0 0 0 0 | |
1450 4 5 1 6 0 0 0 | |
1451 20 21 1 0 0 0 0 | |
1452 21 22 1 0 0 0 0 | |
1453 22 23 1 0 0 0 0 | |
1454 23 24 1 0 0 0 0 | |
1455 20 24 1 0 0 0 0 | |
1456 23 15 1 6 0 0 0 | |
1457 M END | |
1458 > <Name> | |
1459 Tecadenoson | |
1460 | |
1461 > <MolecularFormula> | |
1462 C14H19N5O5 | |
1463 | |
1464 > <MolecularWeight> | |
1465 337.33 | |
1466 | |
1467 > <ExactMass> | |
1468 337.1386 | |
1469 | |
1470 > <HeavyAtoms> | |
1471 24 | |
1472 | |
1473 > <Rings> | |
1474 4 | |
1475 | |
1476 > <AromaticRings> | |
1477 2 | |
1478 | |
1479 > <MolecularVolume> | |
1480 267.91 | |
1481 | |
1482 > <RotatableBonds> | |
1483 4 | |
1484 | |
1485 > <HydrogenBondDonors> | |
1486 4 | |
1487 | |
1488 > <HydrogenBondAcceptors> | |
1489 10 | |
1490 | |
1491 > <SLogP> | |
1492 0.64 | |
1493 | |
1494 > <SMR> | |
1495 84.70 | |
1496 | |
1497 > <TPSA> | |
1498 138.92 | |
1499 | |
1500 > <Fsp3Carbons> | |
1501 0.64 | |
1502 | |
1503 > <Sp3Carbons> | |
1504 9 | |
1505 | |
1506 > <MolecularComplexity> | |
1507 72 | |
1508 | |
1509 $$$$ | |
1510 Prednisolone acetate | |
1511 NPC 12051113412D | |
1512 | |
1513 32 35 0 0 0 0 999 V2000 | |
1514 0.5771 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1515 0.5771 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1516 1.3648 0.4107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1517 -0.1289 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1518 0.5704 0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1519 -0.1289 -1.0966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1520 1.3648 -0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1521 1.8503 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1522 1.3648 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1523 2.0846 0.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1524 -0.8217 0.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1525 -0.8217 -0.6859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1526 -0.1289 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1527 1.9692 1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1528 0.7605 1.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1529 -1.5414 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1530 -1.5414 -1.0966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1531 -0.8217 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1532 1.9555 2.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1533 -1.5414 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1534 -2.2509 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1535 -1.5414 -0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1536 2.6617 2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1537 -2.2509 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1538 -2.9673 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1539 3.3645 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1540 2.6923 3.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1541 -2.9673 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1542 -3.6973 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1543 0.5704 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1544 -0.1358 -0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1545 -0.8284 -1.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1546 1 2 1 0 0 0 0 | |
1547 1 3 1 0 0 0 0 | |
1548 1 4 1 0 0 0 0 | |
1549 1 5 1 1 0 0 0 | |
1550 2 6 1 0 0 0 0 | |
1551 2 7 1 0 0 0 0 | |
1552 3 8 1 0 0 0 0 | |
1553 3 9 1 0 0 0 0 | |
1554 3 10 1 6 0 0 0 | |
1555 4 11 1 0 0 0 0 | |
1556 6 12 1 0 0 0 0 | |
1557 6 13 1 0 0 0 0 | |
1558 9 14 1 0 0 0 0 | |
1559 9 15 2 0 0 0 0 | |
1560 11 16 1 1 0 0 0 | |
1561 12 17 1 0 0 0 0 | |
1562 13 18 1 0 0 0 0 | |
1563 14 19 1 0 0 0 0 | |
1564 17 20 1 0 0 0 0 | |
1565 17 21 1 0 0 0 0 | |
1566 17 22 1 1 0 0 0 | |
1567 19 23 1 0 0 0 0 | |
1568 20 24 2 0 0 0 0 | |
1569 21 25 2 0 0 0 0 | |
1570 23 26 1 0 0 0 0 | |
1571 23 27 2 0 0 0 0 | |
1572 24 28 1 0 0 0 0 | |
1573 28 29 2 0 0 0 0 | |
1574 7 8 1 0 0 0 0 | |
1575 11 12 1 0 0 0 0 | |
1576 18 20 1 0 0 0 0 | |
1577 25 28 1 0 0 0 0 | |
1578 2 30 1 6 0 0 0 | |
1579 6 31 1 1 0 0 0 | |
1580 12 32 1 6 0 0 0 | |
1581 M END | |
1582 > <Name> | |
1583 Prednisolone acetate | |
1584 | |
1585 > <MolecularFormula> | |
1586 C23H30O6 | |
1587 | |
1588 > <MolecularWeight> | |
1589 402.48 | |
1590 | |
1591 > <ExactMass> | |
1592 402.2042 | |
1593 | |
1594 > <HeavyAtoms> | |
1595 29 | |
1596 | |
1597 > <Rings> | |
1598 4 | |
1599 | |
1600 > <AromaticRings> | |
1601 0 | |
1602 | |
1603 > <MolecularVolume> | |
1604 396.56 | |
1605 | |
1606 > <RotatableBonds> | |
1607 4 | |
1608 | |
1609 > <HydrogenBondDonors> | |
1610 2 | |
1611 | |
1612 > <HydrogenBondAcceptors> | |
1613 6 | |
1614 | |
1615 > <SLogP> | |
1616 2.99 | |
1617 | |
1618 > <SMR> | |
1619 106.11 | |
1620 | |
1621 > <TPSA> | |
1622 100.90 | |
1623 | |
1624 > <Fsp3Carbons> | |
1625 0.70 | |
1626 | |
1627 > <Sp3Carbons> | |
1628 16 | |
1629 | |
1630 > <MolecularComplexity> | |
1631 47 | |
1632 | |
1633 $$$$ | |
1634 Fosfestrol | |
1635 NPC 12051113412D | |
1636 | |
1637 28 29 0 0 0 0 999 V2000 | |
1638 -0.2055 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1639 0.2070 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1640 -1.0305 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1641 0.2070 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1642 1.0320 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1643 -0.2055 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1644 -1.4430 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1645 -1.4430 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1646 -0.2055 -2.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1647 1.4445 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1648 1.4445 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1649 0.2070 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1650 -2.2680 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1651 -2.2680 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1652 2.2695 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1653 2.2695 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1654 -2.6805 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1655 2.6820 0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1656 -3.5055 -0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1657 3.5070 0.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1658 -3.9180 0.1026 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
1659 3.9195 0.8171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
1660 -4.3305 0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1661 -4.6325 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1662 -3.2036 0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1663 4.3320 1.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1664 4.6339 0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1665 3.2050 1.2296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1666 1 2 2 0 0 0 0 | |
1667 1 3 1 0 0 0 0 | |
1668 1 4 1 0 0 0 0 | |
1669 2 5 1 0 0 0 0 | |
1670 2 6 1 0 0 0 0 | |
1671 3 7 2 0 0 0 0 | |
1672 3 8 1 0 0 0 0 | |
1673 4 9 1 0 0 0 0 | |
1674 5 10 1 0 0 0 0 | |
1675 5 11 2 0 0 0 0 | |
1676 6 12 1 0 0 0 0 | |
1677 7 13 1 0 0 0 0 | |
1678 8 14 2 0 0 0 0 | |
1679 10 15 2 0 0 0 0 | |
1680 11 16 1 0 0 0 0 | |
1681 13 17 2 0 0 0 0 | |
1682 15 18 1 0 0 0 0 | |
1683 17 19 1 0 0 0 0 | |
1684 18 20 1 0 0 0 0 | |
1685 19 21 1 0 0 0 0 | |
1686 20 22 1 0 0 0 0 | |
1687 21 23 1 0 0 0 0 | |
1688 21 24 1 0 0 0 0 | |
1689 21 25 2 0 0 0 0 | |
1690 22 26 1 0 0 0 0 | |
1691 22 27 1 0 0 0 0 | |
1692 22 28 2 0 0 0 0 | |
1693 14 17 1 0 0 0 0 | |
1694 16 18 2 0 0 0 0 | |
1695 M END | |
1696 > <Name> | |
1697 Fosfestrol | |
1698 | |
1699 > <MolecularFormula> | |
1700 C18H22O8P2 | |
1701 | |
1702 > <MolecularWeight> | |
1703 428.31 | |
1704 | |
1705 > <ExactMass> | |
1706 428.0790 | |
1707 | |
1708 > <HeavyAtoms> | |
1709 28 | |
1710 | |
1711 > <Rings> | |
1712 2 | |
1713 | |
1714 > <AromaticRings> | |
1715 2 | |
1716 | |
1717 > <MolecularVolume> | |
1718 364.94 | |
1719 | |
1720 > <RotatableBonds> | |
1721 8 | |
1722 | |
1723 > <HydrogenBondDonors> | |
1724 4 | |
1725 | |
1726 > <HydrogenBondAcceptors> | |
1727 8 | |
1728 | |
1729 > <SLogP> | |
1730 5.04 | |
1731 | |
1732 > <SMR> | |
1733 105.07 | |
1734 | |
1735 > <TPSA> | |
1736 133.52 | |
1737 | |
1738 > <Fsp3Carbons> | |
1739 0.22 | |
1740 | |
1741 > <Sp3Carbons> | |
1742 4 | |
1743 | |
1744 > <MolecularComplexity> | |
1745 43 | |
1746 | |
1747 $$$$ | |
1748 Tirilazad | |
1749 NPC 12051113412D | |
1750 | |
1751 48 55 0 0 0 0 999 V2000 | |
1752 -0.1775 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1753 -0.1775 -6.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1754 0.5370 -6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1755 0.5370 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1756 1.2514 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1757 1.9660 -7.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1758 2.6804 -7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1759 2.6804 -6.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1760 3.3949 -6.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1761 4.1796 -6.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1762 4.6645 -5.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1763 4.1795 -5.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1764 4.4344 -4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1765 3.8511 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1766 3.3949 -5.4572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1767 3.3949 -4.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1768 2.6804 -5.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1769 1.9660 -5.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1770 1.9660 -6.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1771 1.2514 -6.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1772 1.2514 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1773 -0.8920 -7.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1774 5.2414 -4.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1775 5.4895 -5.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1776 4.0646 -3.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1777 3.4813 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1778 3.6948 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1779 4.4917 -1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1780 5.0750 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1781 4.8615 -2.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1782 5.7156 0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1783 5.5021 -0.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1784 4.7052 -0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1785 4.1218 -0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1786 4.3354 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1787 5.1323 0.9472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1788 3.7520 1.3170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1789 2.9372 1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1790 2.5626 1.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1791 3.1460 2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1792 3.8810 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1793 6.5125 0.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
1794 6.8082 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1795 7.6320 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1796 7.8456 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1797 7.1537 0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1798 2.6804 -5.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1799 3.3949 -7.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1800 1 2 1 0 0 0 0 | |
1801 2 3 2 0 0 0 0 | |
1802 1 4 1 0 0 0 0 | |
1803 4 5 2 0 0 0 0 | |
1804 5 6 1 0 0 0 0 | |
1805 6 7 1 0 0 0 0 | |
1806 7 8 1 0 0 0 0 | |
1807 8 9 1 0 0 0 0 | |
1808 9 10 1 0 0 0 0 | |
1809 10 11 1 0 0 0 0 | |
1810 11 12 1 0 0 0 0 | |
1811 12 13 1 1 0 0 0 | |
1812 13 14 1 0 0 0 0 | |
1813 12 15 1 0 0 0 0 | |
1814 9 15 1 0 0 0 0 | |
1815 15 16 1 1 0 0 0 | |
1816 15 17 1 0 0 0 0 | |
1817 17 18 1 0 0 0 0 | |
1818 18 19 2 0 0 0 0 | |
1819 8 19 1 0 0 0 0 | |
1820 19 20 1 0 0 0 0 | |
1821 3 20 1 0 0 0 0 | |
1822 5 20 1 0 0 0 0 | |
1823 20 21 1 1 0 0 0 | |
1824 1 22 2 0 0 0 0 | |
1825 13 23 2 0 0 0 0 | |
1826 11 24 1 6 0 0 0 | |
1827 25 26 1 0 0 0 0 | |
1828 26 27 1 0 0 0 0 | |
1829 27 28 1 0 0 0 0 | |
1830 28 29 1 0 0 0 0 | |
1831 29 30 1 0 0 0 0 | |
1832 25 30 1 0 0 0 0 | |
1833 31 32 1 0 0 0 0 | |
1834 32 33 2 0 0 0 0 | |
1835 33 34 1 0 0 0 0 | |
1836 34 35 2 0 0 0 0 | |
1837 35 36 1 0 0 0 0 | |
1838 31 36 2 0 0 0 0 | |
1839 37 38 1 0 0 0 0 | |
1840 38 39 1 0 0 0 0 | |
1841 39 40 1 0 0 0 0 | |
1842 40 41 1 0 0 0 0 | |
1843 37 41 1 0 0 0 0 | |
1844 35 37 1 0 0 0 0 | |
1845 42 43 1 0 0 0 0 | |
1846 43 44 1 0 0 0 0 | |
1847 44 45 1 0 0 0 0 | |
1848 45 46 1 0 0 0 0 | |
1849 42 46 1 0 0 0 0 | |
1850 31 42 1 0 0 0 0 | |
1851 28 33 1 0 0 0 0 | |
1852 14 25 1 0 0 0 0 | |
1853 8 47 1 1 0 0 0 | |
1854 9 48 1 6 0 0 0 | |
1855 M END | |
1856 > <Name> | |
1857 Tirilazad | |
1858 | |
1859 > <MolecularFormula> | |
1860 C38H52N6O2 | |
1861 | |
1862 > <MolecularWeight> | |
1863 624.86 | |
1864 | |
1865 > <ExactMass> | |
1866 624.4152 | |
1867 | |
1868 > <HeavyAtoms> | |
1869 46 | |
1870 | |
1871 > <Rings> | |
1872 8 | |
1873 | |
1874 > <AromaticRings> | |
1875 1 | |
1876 | |
1877 > <MolecularVolume> | |
1878 618.64 | |
1879 | |
1880 > <RotatableBonds> | |
1881 6 | |
1882 | |
1883 > <HydrogenBondDonors> | |
1884 0 | |
1885 | |
1886 > <HydrogenBondAcceptors> | |
1887 8 | |
1888 | |
1889 > <SLogP> | |
1890 8.02 | |
1891 | |
1892 > <SMR> | |
1893 187.62 | |
1894 | |
1895 > <TPSA> | |
1896 72.88 | |
1897 | |
1898 > <Fsp3Carbons> | |
1899 0.68 | |
1900 | |
1901 > <Sp3Carbons> | |
1902 26 | |
1903 | |
1904 > <MolecularComplexity> | |
1905 68 | |
1906 | |
1907 $$$$ | |
1908 Hydrocortisone succinate | |
1909 NPC 12051113412D | |
1910 | |
1911 36 39 0 0 0 0 999 V2000 | |
1912 2.9574 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1913 2.9574 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1914 3.7639 -1.0694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1915 2.2444 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1916 2.9442 -0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1917 2.2444 -2.5789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1918 3.7639 -2.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1919 4.2471 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1920 3.7639 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1921 4.4771 -0.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1922 1.5412 -1.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
1923 1.5412 -2.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1924 2.2444 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1925 4.3304 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1926 3.1375 0.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1927 0.8147 -0.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1928 0.8147 -2.5789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
1929 1.5412 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1930 4.3304 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1931 0.8147 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1932 0.0950 -2.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1933 0.8147 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1934 5.0703 1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1935 0.0950 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1936 -0.6315 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1937 5.8100 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1938 5.0703 2.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1939 -0.6315 -3.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1940 6.4665 1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1941 -1.3412 -3.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1942 7.1263 1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1943 7.8149 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1944 7.1263 0.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1945 1.5341 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1946 2.2388 -1.7798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1947 2.9516 -2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
1948 1 4 1 0 0 0 0 | |
1949 1 5 1 1 0 0 0 | |
1950 2 6 1 0 0 0 0 | |
1951 2 7 1 0 0 0 0 | |
1952 3 8 1 0 0 0 0 | |
1953 3 9 1 0 0 0 0 | |
1954 3 10 1 6 0 0 0 | |
1955 4 11 1 0 0 0 0 | |
1956 6 12 1 0 0 0 0 | |
1957 6 13 1 0 0 0 0 | |
1958 9 14 1 0 0 0 0 | |
1959 9 15 2 0 0 0 0 | |
1960 11 16 1 1 0 0 0 | |
1961 12 17 1 0 0 0 0 | |
1962 13 18 1 0 0 0 0 | |
1963 14 19 1 0 0 0 0 | |
1964 17 20 1 0 0 0 0 | |
1965 17 21 1 0 0 0 0 | |
1966 17 22 1 1 0 0 0 | |
1967 19 23 1 0 0 0 0 | |
1968 20 24 2 0 0 0 0 | |
1969 21 25 1 0 0 0 0 | |
1970 23 26 1 0 0 0 0 | |
1971 23 27 2 0 0 0 0 | |
1972 24 28 1 0 0 0 0 | |
1973 26 29 1 0 0 0 0 | |
1974 28 30 2 0 0 0 0 | |
1975 29 31 1 0 0 0 0 | |
1976 31 32 1 0 0 0 0 | |
1977 31 33 2 0 0 0 0 | |
1978 7 8 1 0 0 0 0 | |
1979 11 12 1 0 0 0 0 | |
1980 18 20 1 0 0 0 0 | |
1981 25 28 1 0 0 0 0 | |
1982 12 34 1 6 0 0 0 | |
1983 1 2 1 0 0 0 0 | |
1984 6 35 1 1 0 0 0 | |
1985 1 3 1 0 0 0 0 | |
1986 2 36 1 6 0 0 0 | |
1987 M END | |
1988 > <Name> | |
1989 Hydrocortisone succinate | |
1990 | |
1991 > <MolecularFormula> | |
1992 C25H34O8 | |
1993 | |
1994 > <MolecularWeight> | |
1995 462.53 | |
1996 | |
1997 > <ExactMass> | |
1998 462.2254 | |
1999 | |
2000 > <HeavyAtoms> | |
2001 33 | |
2002 | |
2003 > <Rings> | |
2004 4 | |
2005 | |
2006 > <AromaticRings> | |
2007 0 | |
2008 | |
2009 > <MolecularVolume> | |
2010 448.74 | |
2011 | |
2012 > <RotatableBonds> | |
2013 7 | |
2014 | |
2015 > <HydrogenBondDonors> | |
2016 3 | |
2017 | |
2018 > <HydrogenBondAcceptors> | |
2019 8 | |
2020 | |
2021 > <SLogP> | |
2022 3.05 | |
2023 | |
2024 > <SMR> | |
2025 117.40 | |
2026 | |
2027 > <TPSA> | |
2028 138.20 | |
2029 | |
2030 > <Fsp3Carbons> | |
2031 0.76 | |
2032 | |
2033 > <Sp3Carbons> | |
2034 19 | |
2035 | |
2036 > <MolecularComplexity> | |
2037 47 | |
2038 | |
2039 $$$$ | |
2040 Sizofiran | |
2041 NPC 12051113412D | |
2042 | |
2043 45 48 0 0 1 0 999 V2000 | |
2044 -2.6832 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2045 -3.3977 -2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2046 -3.3977 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2047 -2.6832 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2048 -2.6832 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2049 -1.9688 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2050 -1.2543 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2051 -0.5398 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2052 0.1746 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2053 0.8891 -0.0733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2054 1.6036 -0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2055 1.6036 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2056 0.8891 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2057 0.1746 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2058 0.8891 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2059 0.1746 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2060 1.6036 -2.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2061 2.3181 -2.5483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2062 3.0325 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2063 3.0325 -3.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2064 2.3181 -1.7233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2065 3.0325 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2066 0.8891 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2067 1.6036 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2068 0.1746 1.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2069 0.1746 1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2070 0.8891 2.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2071 1.6036 1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2072 2.3181 2.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2073 3.0325 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2074 3.0325 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2075 2.3181 3.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2076 3.0325 3.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2077 1.6036 3.6392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2078 1.6036 4.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2079 0.8891 3.2267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2080 0.1746 3.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2081 -0.5398 0.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2082 -1.2543 1.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2083 -3.3977 -0.0733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2084 -3.3977 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2085 -4.1122 -0.4858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2086 -4.8266 -0.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2087 -4.1122 -1.3108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2088 -4.8266 -1.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2089 1 2 1 0 0 0 0 | |
2090 3 2 1 6 0 0 0 | |
2091 3 4 1 0 0 0 0 | |
2092 4 5 1 0 0 0 0 | |
2093 5 6 1 6 0 0 0 | |
2094 6 7 1 0 0 0 0 | |
2095 8 7 1 6 0 0 0 | |
2096 8 9 1 0 0 0 0 | |
2097 9 10 1 0 0 0 0 | |
2098 10 11 1 6 0 0 0 | |
2099 12 11 1 1 0 0 0 | |
2100 12 13 1 0 0 0 0 | |
2101 13 14 1 6 0 0 0 | |
2102 13 15 1 0 0 0 0 | |
2103 15 16 1 1 0 0 0 | |
2104 15 17 1 0 0 0 0 | |
2105 17 18 1 0 0 0 0 | |
2106 18 19 1 1 0 0 0 | |
2107 19 20 1 0 0 0 0 | |
2108 18 21 1 0 0 0 0 | |
2109 12 21 1 0 0 0 0 | |
2110 21 22 1 6 0 0 0 | |
2111 10 23 1 0 0 0 0 | |
2112 23 24 1 1 0 0 0 | |
2113 23 25 1 0 0 0 0 | |
2114 25 26 1 6 0 0 0 | |
2115 27 26 1 1 0 0 0 | |
2116 27 28 1 0 0 0 0 | |
2117 28 29 1 0 0 0 0 | |
2118 29 30 1 1 0 0 0 | |
2119 30 31 1 0 0 0 0 | |
2120 29 32 1 0 0 0 0 | |
2121 32 33 1 6 0 0 0 | |
2122 32 34 1 0 0 0 0 | |
2123 34 35 1 1 0 0 0 | |
2124 34 36 1 0 0 0 0 | |
2125 27 36 1 0 0 0 0 | |
2126 36 37 1 6 0 0 0 | |
2127 25 38 1 0 0 0 0 | |
2128 8 38 1 0 0 0 0 | |
2129 38 39 1 1 0 0 0 | |
2130 5 40 1 0 0 0 0 | |
2131 40 41 1 1 0 0 0 | |
2132 40 42 1 0 0 0 0 | |
2133 42 43 1 6 0 0 0 | |
2134 42 44 1 0 0 0 0 | |
2135 3 44 1 0 0 0 0 | |
2136 44 45 1 1 0 0 0 | |
2137 M END | |
2138 > <Name> | |
2139 Sizofiran | |
2140 | |
2141 > <MolecularFormula> | |
2142 C24H42O21 | |
2143 | |
2144 > <MolecularWeight> | |
2145 666.58 | |
2146 | |
2147 > <ExactMass> | |
2148 666.2219 | |
2149 | |
2150 > <HeavyAtoms> | |
2151 45 | |
2152 | |
2153 > <Rings> | |
2154 4 | |
2155 | |
2156 > <AromaticRings> | |
2157 0 | |
2158 | |
2159 > <MolecularVolume> | |
2160 558.91 | |
2161 | |
2162 > <RotatableBonds> | |
2163 10 | |
2164 | |
2165 > <HydrogenBondDonors> | |
2166 14 | |
2167 | |
2168 > <HydrogenBondAcceptors> | |
2169 21 | |
2170 | |
2171 > <SLogP> | |
2172 -2.88 | |
2173 | |
2174 > <SMR> | |
2175 146.09 | |
2176 | |
2177 > <TPSA> | |
2178 356.11 | |
2179 | |
2180 > <Fsp3Carbons> | |
2181 1.00 | |
2182 | |
2183 > <Sp3Carbons> | |
2184 24 | |
2185 | |
2186 > <MolecularComplexity> | |
2187 34 | |
2188 | |
2189 $$$$ | |
2190 Gadobenic | |
2191 NPC 12051113412D | |
2192 | |
2193 36 36 0 0 0 0 999 V2000 | |
2194 2.2259 -1.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2195 2.2259 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2196 2.9403 -0.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2197 1.5114 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2198 0.7969 -1.0198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2199 0.7969 -1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2200 1.5114 -2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2201 1.5114 -3.0823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2202 0.7969 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2203 0.7969 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2204 1.5114 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2205 0.0825 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2206 2.2259 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2207 2.2259 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2208 1.4009 -4.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2209 2.9403 -4.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2210 0.0825 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2211 0.0825 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2212 -0.6320 0.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2213 -1.3465 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2214 -2.0610 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2215 -2.0610 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2216 -2.7754 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2217 -0.6320 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2218 -1.3465 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2219 -1.3465 2.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2220 -2.0610 3.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2221 -2.0610 3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2222 -1.3465 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2223 -1.3465 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2224 -2.0610 5.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2225 -2.7754 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2226 -2.7754 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2227 0.0825 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2228 0.7969 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2229 0.0825 2.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2230 1 2 1 0 0 0 0 | |
2231 2 3 2 0 0 0 0 | |
2232 2 4 1 0 0 0 0 | |
2233 4 5 1 0 0 0 0 | |
2234 5 6 1 0 0 0 0 | |
2235 6 7 1 0 0 0 0 | |
2236 7 8 1 0 0 0 0 | |
2237 8 9 1 0 0 0 0 | |
2238 9 10 1 0 0 0 0 | |
2239 10 11 1 0 0 0 0 | |
2240 10 12 2 0 0 0 0 | |
2241 8 13 1 0 0 0 0 | |
2242 13 14 1 0 0 0 0 | |
2243 14 15 1 0 0 0 0 | |
2244 14 16 2 0 0 0 0 | |
2245 5 17 1 0 0 0 0 | |
2246 17 18 1 0 0 0 0 | |
2247 18 19 1 0 0 0 0 | |
2248 19 20 1 0 0 0 0 | |
2249 20 21 1 0 0 0 0 | |
2250 21 22 1 0 0 0 0 | |
2251 21 23 2 0 0 0 0 | |
2252 19 24 1 0 0 0 0 | |
2253 24 25 1 0 0 0 0 | |
2254 25 26 1 0 0 0 0 | |
2255 26 27 1 0 0 0 0 | |
2256 27 28 1 0 0 0 0 | |
2257 28 29 1 0 0 0 0 | |
2258 29 30 2 0 0 0 0 | |
2259 30 31 1 0 0 0 0 | |
2260 31 32 2 0 0 0 0 | |
2261 32 33 1 0 0 0 0 | |
2262 28 33 2 0 0 0 0 | |
2263 24 34 1 0 0 0 0 | |
2264 34 35 1 0 0 0 0 | |
2265 34 36 2 0 0 0 0 | |
2266 M END | |
2267 > <Name> | |
2268 Gadobenic | |
2269 | |
2270 > <MolecularFormula> | |
2271 C22H31N3O11 | |
2272 | |
2273 > <MolecularWeight> | |
2274 513.50 | |
2275 | |
2276 > <ExactMass> | |
2277 513.1959 | |
2278 | |
2279 > <HeavyAtoms> | |
2280 36 | |
2281 | |
2282 > <Rings> | |
2283 1 | |
2284 | |
2285 > <AromaticRings> | |
2286 1 | |
2287 | |
2288 > <MolecularVolume> | |
2289 474.47 | |
2290 | |
2291 > <RotatableBonds> | |
2292 20 | |
2293 | |
2294 > <HydrogenBondDonors> | |
2295 5 | |
2296 | |
2297 > <HydrogenBondAcceptors> | |
2298 14 | |
2299 | |
2300 > <SLogP> | |
2301 1.75 | |
2302 | |
2303 > <SMR> | |
2304 127.44 | |
2305 | |
2306 > <TPSA> | |
2307 205.45 | |
2308 | |
2309 > <Fsp3Carbons> | |
2310 0.50 | |
2311 | |
2312 > <Sp3Carbons> | |
2313 11 | |
2314 | |
2315 > <MolecularComplexity> | |
2316 45 | |
2317 | |
2318 $$$$ | |
2319 Flunarizine | |
2320 NPC 12051113412D | |
2321 | |
2322 30 33 0 0 0 0 999 V2000 | |
2323 1.4068 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2324 0.6896 0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2325 1.4068 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2326 2.1205 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2327 -0.0241 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2328 0.6896 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2329 0.6896 -1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2330 2.1205 -1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2331 2.8308 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2332 2.1170 0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2333 -0.7344 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2334 -0.0276 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2335 0.6896 -2.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2336 2.1239 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2337 3.5445 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2338 2.8274 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2339 -0.7378 0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2340 1.4068 -2.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2341 3.5445 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2342 -1.4516 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2343 1.4068 -3.5549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2344 4.2582 1.3930 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2345 -2.1653 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2346 -2.8826 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2347 -3.5928 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2348 -3.5928 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2349 -4.3099 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2350 -4.3065 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2351 -5.0203 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2352 -5.0237 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2353 1 2 1 0 0 0 0 | |
2354 1 3 1 0 0 0 0 | |
2355 1 4 1 0 0 0 0 | |
2356 2 5 1 0 0 0 0 | |
2357 2 6 1 0 0 0 0 | |
2358 3 7 2 0 0 0 0 | |
2359 3 8 1 0 0 0 0 | |
2360 4 9 2 0 0 0 0 | |
2361 4 10 1 0 0 0 0 | |
2362 5 11 1 0 0 0 0 | |
2363 6 12 1 0 0 0 0 | |
2364 7 13 1 0 0 0 0 | |
2365 8 14 2 0 0 0 0 | |
2366 9 15 1 0 0 0 0 | |
2367 10 16 2 0 0 0 0 | |
2368 11 17 1 0 0 0 0 | |
2369 13 18 2 0 0 0 0 | |
2370 15 19 2 0 0 0 0 | |
2371 17 20 1 0 0 0 0 | |
2372 18 21 1 0 0 0 0 | |
2373 19 22 1 0 0 0 0 | |
2374 20 23 1 0 0 0 0 | |
2375 23 24 2 0 0 0 0 | |
2376 24 25 1 0 0 0 0 | |
2377 25 26 1 0 0 0 0 | |
2378 25 27 2 0 0 0 0 | |
2379 26 28 2 0 0 0 0 | |
2380 27 29 1 0 0 0 0 | |
2381 28 30 1 0 0 0 0 | |
2382 12 17 1 0 0 0 0 | |
2383 14 18 1 0 0 0 0 | |
2384 16 19 1 0 0 0 0 | |
2385 29 30 2 0 0 0 0 | |
2386 M END | |
2387 > <Name> | |
2388 Flunarizine | |
2389 | |
2390 > <MolecularFormula> | |
2391 C26H26F2N2 | |
2392 | |
2393 > <MolecularWeight> | |
2394 404.49 | |
2395 | |
2396 > <ExactMass> | |
2397 404.2064 | |
2398 | |
2399 > <HeavyAtoms> | |
2400 30 | |
2401 | |
2402 > <Rings> | |
2403 4 | |
2404 | |
2405 > <AromaticRings> | |
2406 3 | |
2407 | |
2408 > <MolecularVolume> | |
2409 383.96 | |
2410 | |
2411 > <RotatableBonds> | |
2412 6 | |
2413 | |
2414 > <HydrogenBondDonors> | |
2415 0 | |
2416 | |
2417 > <HydrogenBondAcceptors> | |
2418 2 | |
2419 | |
2420 > <SLogP> | |
2421 6.81 | |
2422 | |
2423 > <SMR> | |
2424 120.58 | |
2425 | |
2426 > <TPSA> | |
2427 6.48 | |
2428 | |
2429 > <Fsp3Carbons> | |
2430 0.23 | |
2431 | |
2432 > <Sp3Carbons> | |
2433 6 | |
2434 | |
2435 > <MolecularComplexity> | |
2436 38 | |
2437 | |
2438 $$$$ | |
2439 Estramustine phosphate | |
2440 NPC 12051113412D | |
2441 | |
2442 33 36 0 0 1 0 999 V2000 | |
2443 2.4710 10.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2444 2.8066 9.4283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2445 1.9816 9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2446 1.5691 8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2447 1.9816 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2448 2.8066 7.9993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2449 3.2191 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2450 2.8066 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2451 1.9816 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2452 1.5691 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2453 0.7441 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2454 0.3316 5.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2455 -0.4934 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2456 -0.9059 5.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2457 -0.9059 4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2458 -1.7309 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2459 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2460 -2.9684 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2461 -0.4934 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2462 0.3316 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2463 0.7441 2.9980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
2464 0.3316 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2465 0.7441 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2466 1.5691 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2467 3.2191 8.7138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2468 4.0261 8.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2469 4.1123 9.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2470 3.3586 10.0414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2471 3.1871 10.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2472 3.8002 11.4004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
2473 4.4133 11.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2474 4.3522 10.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2475 3.2482 12.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2476 2 1 1 1 0 0 0 | |
2477 2 3 1 0 0 0 0 | |
2478 3 4 1 0 0 0 0 | |
2479 4 5 1 0 0 0 0 | |
2480 5 6 1 0 0 0 0 | |
2481 6 7 1 6 0 0 0 | |
2482 7 8 1 0 0 0 0 | |
2483 8 9 1 0 0 0 0 | |
2484 9 10 2 0 0 0 0 | |
2485 10 11 1 0 0 0 0 | |
2486 11 12 1 0 0 0 0 | |
2487 12 13 1 0 0 0 0 | |
2488 13 14 2 0 0 0 0 | |
2489 13 15 1 0 0 0 0 | |
2490 15 16 1 0 0 0 0 | |
2491 16 17 1 0 0 0 0 | |
2492 17 18 1 0 0 0 0 | |
2493 15 19 1 0 0 0 0 | |
2494 19 20 1 0 0 0 0 | |
2495 20 21 1 0 0 0 0 | |
2496 11 22 2 0 0 0 0 | |
2497 22 23 1 0 0 0 0 | |
2498 23 24 2 0 0 0 0 | |
2499 5 24 1 1 0 0 0 | |
2500 9 24 1 0 0 0 0 | |
2501 6 25 1 0 0 0 0 | |
2502 2 25 1 0 0 0 0 | |
2503 25 26 1 1 0 0 0 | |
2504 26 27 1 0 0 0 0 | |
2505 27 28 1 0 0 0 0 | |
2506 2 28 1 0 0 0 0 | |
2507 28 29 1 1 0 0 0 | |
2508 29 30 1 0 0 0 0 | |
2509 30 31 1 0 0 0 0 | |
2510 30 32 1 0 0 0 0 | |
2511 30 33 2 0 0 0 0 | |
2512 M END | |
2513 > <Name> | |
2514 Estramustine phosphate | |
2515 | |
2516 > <MolecularFormula> | |
2517 C23H32Cl2NO6P | |
2518 | |
2519 > <MolecularWeight> | |
2520 520.38 | |
2521 | |
2522 > <ExactMass> | |
2523 519.1344 | |
2524 | |
2525 > <HeavyAtoms> | |
2526 33 | |
2527 | |
2528 > <Rings> | |
2529 4 | |
2530 | |
2531 > <AromaticRings> | |
2532 1 | |
2533 | |
2534 > <MolecularVolume> | |
2535 449.55 | |
2536 | |
2537 > <RotatableBonds> | |
2538 9 | |
2539 | |
2540 > <HydrogenBondDonors> | |
2541 2 | |
2542 | |
2543 > <HydrogenBondAcceptors> | |
2544 7 | |
2545 | |
2546 > <SLogP> | |
2547 7.07 | |
2548 | |
2549 > <SMR> | |
2550 129.21 | |
2551 | |
2552 > <TPSA> | |
2553 96.30 | |
2554 | |
2555 > <Fsp3Carbons> | |
2556 0.70 | |
2557 | |
2558 > <Sp3Carbons> | |
2559 16 | |
2560 | |
2561 > <MolecularComplexity> | |
2562 67 | |
2563 | |
2564 $$$$ | |
2565 Saperconazole | |
2566 NPC 12051113412D | |
2567 | |
2568 50 56 0 0 1 0 999 V2000 | |
2569 2.0537 -9.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2570 2.3086 -8.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2571 1.7566 -7.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2572 0.9496 -7.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2573 2.0115 -6.9005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2574 2.7961 -6.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2575 2.7961 -5.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2576 2.0115 -5.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2577 1.7566 -4.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2578 2.3086 -4.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2579 2.0537 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2580 1.2467 -3.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2581 0.6947 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2582 0.9496 -4.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2583 0.9917 -2.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2584 1.5438 -1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2585 1.2888 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2586 0.4819 -0.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2587 -0.0702 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2588 0.1848 -2.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2589 0.2269 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2590 0.7790 0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2591 0.5240 1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2592 -0.2829 1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2593 -0.5379 2.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2594 0.0141 2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2595 -0.2408 3.6783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2596 0.2441 4.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2597 -0.2408 5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2598 -1.0254 4.7582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2599 -1.8501 4.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2600 -2.2826 4.0791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2601 -3.1052 4.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2602 -3.2996 3.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2603 -2.5970 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2604 -1.9686 3.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2605 -1.0254 3.9332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2606 -1.3025 5.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2607 -0.7680 6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2608 -1.0451 6.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2609 -1.8566 7.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2610 -2.1336 7.8666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2611 -2.3910 6.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2612 -2.1140 5.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2613 -2.6484 5.0554 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
2614 -0.8350 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2615 -0.5800 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2616 1.5266 -6.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2617 0.7016 -6.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2618 0.5842 3.6783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2619 1 2 1 0 0 0 0 | |
2620 2 3 1 0 0 0 0 | |
2621 3 4 1 0 0 0 0 | |
2622 3 5 1 0 0 0 0 | |
2623 5 6 1 0 0 0 0 | |
2624 6 7 2 0 0 0 0 | |
2625 7 8 1 0 0 0 0 | |
2626 8 9 1 0 0 0 0 | |
2627 9 10 1 0 0 0 0 | |
2628 10 11 2 0 0 0 0 | |
2629 11 12 1 0 0 0 0 | |
2630 12 13 2 0 0 0 0 | |
2631 13 14 1 0 0 0 0 | |
2632 9 14 2 0 0 0 0 | |
2633 12 15 1 0 0 0 0 | |
2634 15 16 1 0 0 0 0 | |
2635 16 17 1 0 0 0 0 | |
2636 17 18 1 0 0 0 0 | |
2637 18 19 1 0 0 0 0 | |
2638 19 20 1 0 0 0 0 | |
2639 15 20 1 0 0 0 0 | |
2640 18 21 1 0 0 0 0 | |
2641 21 22 1 0 0 0 0 | |
2642 22 23 2 0 0 0 0 | |
2643 23 24 1 0 0 0 0 | |
2644 24 25 1 0 0 0 0 | |
2645 25 26 1 0 0 0 0 | |
2646 27 26 1 1 0 0 0 | |
2647 27 28 1 0 0 0 0 | |
2648 28 29 1 0 0 0 0 | |
2649 29 30 1 0 0 0 0 | |
2650 30 31 1 1 0 0 0 | |
2651 31 32 1 0 0 0 0 | |
2652 32 33 1 0 0 0 0 | |
2653 33 34 2 0 0 0 0 | |
2654 34 35 1 0 0 0 0 | |
2655 35 36 2 0 0 0 0 | |
2656 32 36 1 0 0 0 0 | |
2657 30 37 1 0 0 0 0 | |
2658 27 37 1 0 0 0 0 | |
2659 30 38 1 6 0 0 0 | |
2660 38 39 1 0 0 0 0 | |
2661 39 40 2 0 0 0 0 | |
2662 40 41 1 0 0 0 0 | |
2663 41 42 1 0 0 0 0 | |
2664 41 43 2 0 0 0 0 | |
2665 43 44 1 0 0 0 0 | |
2666 38 44 2 0 0 0 0 | |
2667 44 45 1 0 0 0 0 | |
2668 24 46 2 0 0 0 0 | |
2669 46 47 1 0 0 0 0 | |
2670 21 47 2 0 0 0 0 | |
2671 8 48 1 0 0 0 0 | |
2672 5 48 1 0 0 0 0 | |
2673 48 49 2 0 0 0 0 | |
2674 27 50 1 6 0 0 0 | |
2675 M END | |
2676 > <Name> | |
2677 Saperconazole | |
2678 | |
2679 > <MolecularFormula> | |
2680 C35H38F2N8O4 | |
2681 | |
2682 > <MolecularWeight> | |
2683 672.72 | |
2684 | |
2685 > <ExactMass> | |
2686 672.2984 | |
2687 | |
2688 > <HeavyAtoms> | |
2689 49 | |
2690 | |
2691 > <Rings> | |
2692 7 | |
2693 | |
2694 > <AromaticRings> | |
2695 5 | |
2696 | |
2697 > <MolecularVolume> | |
2698 574.02 | |
2699 | |
2700 > <RotatableBonds> | |
2701 11 | |
2702 | |
2703 > <HydrogenBondDonors> | |
2704 0 | |
2705 | |
2706 > <HydrogenBondAcceptors> | |
2707 12 | |
2708 | |
2709 > <SLogP> | |
2710 7.44 | |
2711 | |
2712 > <SMR> | |
2713 181.63 | |
2714 | |
2715 > <TPSA> | |
2716 108.84 | |
2717 | |
2718 > <Fsp3Carbons> | |
2719 0.37 | |
2720 | |
2721 > <Sp3Carbons> | |
2722 13 | |
2723 | |
2724 > <MolecularComplexity> | |
2725 84 | |
2726 | |
2727 $$$$ | |
2728 Methyltestosterone | |
2729 NPC 12051113412D | |
2730 | |
2731 25 28 0 0 0 0 999 V2000 | |
2732 0.3996 -0.3536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2733 -0.3182 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2734 1.1175 0.0176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2735 0.3996 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2736 -1.0714 -0.3926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2737 -0.3182 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2738 1.1175 0.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2739 2.0792 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2740 -0.3182 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2741 -1.0431 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2742 -1.7609 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2743 -1.1739 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2744 0.3996 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2745 1.9518 1.0856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2746 1.0042 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2747 2.5460 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2748 -1.7609 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2749 -2.4788 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2750 2.9137 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2751 2.0050 2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2752 -2.4788 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2753 -3.2107 -1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2754 0.3996 0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2755 -0.3182 -0.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2756 1.6478 -0.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2757 1 2 1 0 0 0 0 | |
2758 1 3 1 0 0 0 0 | |
2759 1 4 1 0 0 0 0 | |
2760 2 5 1 0 0 0 0 | |
2761 2 6 1 0 0 0 0 | |
2762 3 7 1 0 0 0 0 | |
2763 3 8 1 0 0 0 0 | |
2764 4 9 1 0 0 0 0 | |
2765 5 10 1 0 0 0 0 | |
2766 5 11 1 0 0 0 0 | |
2767 5 12 1 1 0 0 0 | |
2768 6 13 1 0 0 0 0 | |
2769 7 14 1 0 0 0 0 | |
2770 7 15 1 1 0 0 0 | |
2771 8 16 1 0 0 0 0 | |
2772 10 17 2 0 0 0 0 | |
2773 11 18 1 0 0 0 0 | |
2774 14 19 1 6 0 0 0 | |
2775 14 20 1 1 0 0 0 | |
2776 17 21 1 0 0 0 0 | |
2777 21 22 2 0 0 0 0 | |
2778 7 13 1 0 0 0 0 | |
2779 9 10 1 0 0 0 0 | |
2780 14 16 1 0 0 0 0 | |
2781 18 21 1 0 0 0 0 | |
2782 1 23 1 1 0 0 0 | |
2783 2 24 1 6 0 0 0 | |
2784 3 25 1 6 0 0 0 | |
2785 M END | |
2786 > <Name> | |
2787 Methyltestosterone | |
2788 | |
2789 > <MolecularFormula> | |
2790 C20H30O2 | |
2791 | |
2792 > <MolecularWeight> | |
2793 302.45 | |
2794 | |
2795 > <ExactMass> | |
2796 302.2246 | |
2797 | |
2798 > <HeavyAtoms> | |
2799 22 | |
2800 | |
2801 > <Rings> | |
2802 4 | |
2803 | |
2804 > <AromaticRings> | |
2805 0 | |
2806 | |
2807 > <MolecularVolume> | |
2808 317.42 | |
2809 | |
2810 > <RotatableBonds> | |
2811 0 | |
2812 | |
2813 > <HydrogenBondDonors> | |
2814 1 | |
2815 | |
2816 > <HydrogenBondAcceptors> | |
2817 2 | |
2818 | |
2819 > <SLogP> | |
2820 4.56 | |
2821 | |
2822 > <SMR> | |
2823 87.85 | |
2824 | |
2825 > <TPSA> | |
2826 37.30 | |
2827 | |
2828 > <Fsp3Carbons> | |
2829 0.85 | |
2830 | |
2831 > <Sp3Carbons> | |
2832 17 | |
2833 | |
2834 > <MolecularComplexity> | |
2835 41 | |
2836 | |
2837 $$$$ | |
2838 Epoprostenol | |
2839 NPC 12051113412D | |
2840 | |
2841 27 28 0 0 0 0 999 V2000 | |
2842 0.7417 -0.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2843 0.7417 -1.4021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2844 1.5263 -0.3221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2845 -0.0430 -0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2846 -0.0430 -1.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2847 1.5263 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2848 2.0112 -0.9896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2849 1.7812 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2850 -0.5279 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2851 2.8362 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2852 1.2292 1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2853 -1.3529 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2854 1.4841 1.8602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2855 -1.7654 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2856 0.9321 2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2857 2.2911 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2858 -2.5904 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2859 1.1870 3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2860 -3.0029 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2861 0.6350 3.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2862 -3.8279 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2863 0.8899 4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2864 -4.2404 -1.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2865 -4.2404 -3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2866 0.3379 5.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2867 0.7417 -2.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2868 0.7417 0.2479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
2869 1 2 1 0 0 0 0 | |
2870 1 3 1 0 0 0 0 | |
2871 1 4 1 0 0 0 0 | |
2872 2 5 1 0 0 0 0 | |
2873 2 6 1 0 0 0 0 | |
2874 3 7 1 0 0 0 0 | |
2875 3 8 1 1 0 0 0 | |
2876 4 9 1 0 0 0 0 | |
2877 7 10 1 6 0 0 0 | |
2878 8 11 2 0 0 0 0 | |
2879 9 12 2 0 0 0 0 | |
2880 11 13 1 0 0 0 0 | |
2881 12 14 1 0 0 0 0 | |
2882 13 15 1 0 0 0 0 | |
2883 13 16 1 6 0 0 0 | |
2884 14 17 1 0 0 0 0 | |
2885 15 18 1 0 0 0 0 | |
2886 17 19 1 0 0 0 0 | |
2887 18 20 1 0 0 0 0 | |
2888 19 21 1 0 0 0 0 | |
2889 20 22 1 0 0 0 0 | |
2890 21 23 1 0 0 0 0 | |
2891 21 24 2 0 0 0 0 | |
2892 22 25 1 0 0 0 0 | |
2893 5 9 1 0 0 0 0 | |
2894 6 7 1 0 0 0 0 | |
2895 2 26 1 1 0 0 0 | |
2896 1 27 1 1 0 0 0 | |
2897 M END | |
2898 > <Name> | |
2899 Epoprostenol | |
2900 | |
2901 > <MolecularFormula> | |
2902 C20H32O5 | |
2903 | |
2904 > <MolecularWeight> | |
2905 352.47 | |
2906 | |
2907 > <ExactMass> | |
2908 352.2250 | |
2909 | |
2910 > <HeavyAtoms> | |
2911 25 | |
2912 | |
2913 > <Rings> | |
2914 2 | |
2915 | |
2916 > <AromaticRings> | |
2917 0 | |
2918 | |
2919 > <MolecularVolume> | |
2920 365.87 | |
2921 | |
2922 > <RotatableBonds> | |
2923 10 | |
2924 | |
2925 > <HydrogenBondDonors> | |
2926 3 | |
2927 | |
2928 > <HydrogenBondAcceptors> | |
2929 5 | |
2930 | |
2931 > <SLogP> | |
2932 4.27 | |
2933 | |
2934 > <SMR> | |
2935 97.49 | |
2936 | |
2937 > <TPSA> | |
2938 89.06 | |
2939 | |
2940 > <Fsp3Carbons> | |
2941 0.75 | |
2942 | |
2943 > <Sp3Carbons> | |
2944 15 | |
2945 | |
2946 > <MolecularComplexity> | |
2947 44 | |
2948 | |
2949 $$$$ | |
2950 Itasetron | |
2951 NPC 12051113412D | |
2952 | |
2953 22 25 0 0 0 0 999 V2000 | |
2954 -1.1684 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2955 -1.8864 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2956 -1.8913 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2957 -1.1789 -2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2958 -0.4589 -1.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2959 -0.4598 -2.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2960 0.3245 -2.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2961 0.6049 -3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2962 1.4196 -3.5462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2963 0.0717 -4.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2964 1.6983 -4.3218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2965 2.5112 -4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2966 2.9581 -5.1040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
2967 1.1171 -4.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2968 2.6974 -5.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2969 1.2182 -5.7320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
2970 1.9225 -6.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2971 1.9472 -4.8613 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
2972 2.1780 -5.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2973 0.3260 -1.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
2974 0.8102 -1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2975 1.6352 -1.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
2976 8 9 1 0 0 0 0 | |
2977 8 10 2 0 0 0 0 | |
2978 1 2 2 0 0 0 0 | |
2979 11 9 1 6 0 0 0 | |
2980 11 12 1 0 0 0 0 | |
2981 2 3 1 0 0 0 0 | |
2982 12 13 1 0 0 0 0 | |
2983 11 14 1 0 0 0 0 | |
2984 3 4 2 0 0 0 0 | |
2985 13 15 1 0 0 0 0 | |
2986 14 16 1 0 0 0 0 | |
2987 15 17 1 0 0 0 0 | |
2988 16 17 1 0 0 0 0 | |
2989 13 18 1 1 0 0 0 | |
2990 16 18 1 1 0 0 0 | |
2991 18 19 1 0 0 0 0 | |
2992 4 6 1 0 0 0 0 | |
2993 7 8 1 0 0 0 0 | |
2994 5 1 1 0 0 0 0 | |
2995 6 7 1 0 0 0 0 | |
2996 5 6 2 0 0 0 0 | |
2997 20 5 1 0 0 0 0 | |
2998 7 21 1 0 0 0 0 | |
2999 20 21 1 0 0 0 0 | |
3000 21 22 2 0 0 0 0 | |
3001 M END | |
3002 > <Name> | |
3003 Itasetron | |
3004 | |
3005 > <MolecularFormula> | |
3006 C16H20N4O2 | |
3007 | |
3008 > <MolecularWeight> | |
3009 300.36 | |
3010 | |
3011 > <ExactMass> | |
3012 300.1586 | |
3013 | |
3014 > <HeavyAtoms> | |
3015 22 | |
3016 | |
3017 > <Rings> | |
3018 4 | |
3019 | |
3020 > <AromaticRings> | |
3021 2 | |
3022 | |
3023 > <MolecularVolume> | |
3024 262.50 | |
3025 | |
3026 > <RotatableBonds> | |
3027 3 | |
3028 | |
3029 > <HydrogenBondDonors> | |
3030 2 | |
3031 | |
3032 > <HydrogenBondAcceptors> | |
3033 6 | |
3034 | |
3035 > <SLogP> | |
3036 3.11 | |
3037 | |
3038 > <SMR> | |
3039 85.66 | |
3040 | |
3041 > <TPSA> | |
3042 70.13 | |
3043 | |
3044 > <Fsp3Carbons> | |
3045 0.50 | |
3046 | |
3047 > <Sp3Carbons> | |
3048 8 | |
3049 | |
3050 > <MolecularComplexity> | |
3051 65 | |
3052 | |
3053 $$$$ | |
3054 Oxymesterone | |
3055 NPC 12051113412D | |
3056 | |
3057 26 29 0 0 0 0 999 V2000 | |
3058 3.6694 -4.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3059 3.6694 -5.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3060 4.3820 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3061 4.3820 -3.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3062 5.0945 -4.2907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3063 5.0910 -5.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3064 5.8003 -5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3065 6.5176 -5.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3066 5.8073 -3.8786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3067 6.5172 -4.2993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3068 6.5342 -2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3069 5.8126 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3070 7.2441 -3.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3071 7.2302 -3.8943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3072 8.6491 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3073 8.6629 -3.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3074 7.9582 -2.6689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3075 4.3829 -6.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3076 2.9550 -5.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3077 5.0871 -3.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3078 7.2387 -2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3079 8.7190 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3080 7.9351 -1.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3081 5.8001 -4.7035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3082 7.4388 -4.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3083 6.5090 -3.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3084 13 11 1 0 0 0 0 | |
3085 11 12 1 0 0 0 0 | |
3086 13 14 1 0 0 0 0 | |
3087 1 2 1 0 0 0 0 | |
3088 1 4 1 0 0 0 0 | |
3089 2 3 1 0 0 0 0 | |
3090 5 9 1 0 0 0 0 | |
3091 6 7 1 0 0 0 0 | |
3092 15 16 1 0 0 0 0 | |
3093 16 17 1 0 0 0 0 | |
3094 17 13 1 0 0 0 0 | |
3095 14 15 1 0 0 0 0 | |
3096 7 8 1 0 0 0 0 | |
3097 3 18 1 0 0 0 0 | |
3098 8 10 1 0 0 0 0 | |
3099 2 19 2 0 0 0 0 | |
3100 9 10 1 0 0 0 0 | |
3101 5 20 1 1 0 0 0 | |
3102 3 6 2 0 0 0 0 | |
3103 13 21 1 1 0 0 0 | |
3104 5 4 1 0 0 0 0 | |
3105 17 22 1 1 0 0 0 | |
3106 5 6 1 0 0 0 0 | |
3107 17 23 1 6 0 0 0 | |
3108 9 24 1 6 0 0 0 | |
3109 9 12 1 0 0 0 0 | |
3110 14 25 1 6 0 0 0 | |
3111 10 14 1 0 0 0 0 | |
3112 10 26 1 1 0 0 0 | |
3113 M END | |
3114 > <Name> | |
3115 Oxymesterone | |
3116 | |
3117 > <MolecularFormula> | |
3118 C20H30O3 | |
3119 | |
3120 > <MolecularWeight> | |
3121 318.45 | |
3122 | |
3123 > <ExactMass> | |
3124 318.2195 | |
3125 | |
3126 > <HeavyAtoms> | |
3127 23 | |
3128 | |
3129 > <Rings> | |
3130 4 | |
3131 | |
3132 > <AromaticRings> | |
3133 0 | |
3134 | |
3135 > <MolecularVolume> | |
3136 326.21 | |
3137 | |
3138 > <RotatableBonds> | |
3139 0 | |
3140 | |
3141 > <HydrogenBondDonors> | |
3142 2 | |
3143 | |
3144 > <HydrogenBondAcceptors> | |
3145 3 | |
3146 | |
3147 > <SLogP> | |
3148 4.44 | |
3149 | |
3150 > <SMR> | |
3151 89.42 | |
3152 | |
3153 > <TPSA> | |
3154 57.53 | |
3155 | |
3156 > <Fsp3Carbons> | |
3157 0.85 | |
3158 | |
3159 > <Sp3Carbons> | |
3160 17 | |
3161 | |
3162 > <MolecularComplexity> | |
3163 42 | |
3164 | |
3165 $$$$ | |
3166 Aztreonam | |
3167 NPC 12051113412D | |
3168 | |
3169 28 29 0 0 0 0 999 V2000 | |
3170 0.2495 1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3171 1.0745 1.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3172 0.2495 2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3173 -0.3339 0.7857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3174 1.0745 2.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3175 1.6578 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3176 -0.3339 2.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3177 -0.1204 -0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3178 1.6578 2.7775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3179 -0.7038 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3180 0.6765 -0.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3181 1.0745 3.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3182 2.2412 2.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3183 2.2412 3.3608 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
3184 -1.5006 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3185 -0.4902 -1.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3186 -1.7963 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3187 -2.1418 -0.9002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3188 0.3067 -1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3189 -2.6202 0.3460 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3190 -2.8337 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3191 0.5202 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3192 -3.6039 -0.7465 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
3193 0.7337 -3.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3194 1.3171 -2.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3195 -0.2767 -2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3196 1.5306 -3.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3197 0.1504 -3.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3198 1 2 1 0 0 0 0 | |
3199 1 3 1 0 0 0 0 | |
3200 1 4 1 6 0 0 0 | |
3201 2 5 1 0 0 0 0 | |
3202 2 6 1 1 0 0 0 | |
3203 3 7 2 0 0 0 0 | |
3204 4 8 1 0 0 0 0 | |
3205 5 9 1 0 0 0 0 | |
3206 8 10 1 0 0 0 0 | |
3207 8 11 2 0 0 0 0 | |
3208 9 12 2 0 0 0 0 | |
3209 9 13 2 0 0 0 0 | |
3210 9 14 1 0 0 0 0 | |
3211 10 15 1 0 0 0 0 | |
3212 10 16 2 0 0 0 0 | |
3213 15 17 2 0 0 0 0 | |
3214 15 18 1 0 0 0 0 | |
3215 16 19 1 0 0 0 0 | |
3216 17 20 1 0 0 0 0 | |
3217 18 21 2 0 0 0 0 | |
3218 19 22 1 0 0 0 0 | |
3219 21 23 1 0 0 0 0 | |
3220 22 24 1 0 0 0 0 | |
3221 22 25 1 0 0 0 0 | |
3222 22 26 1 0 0 0 0 | |
3223 24 27 1 0 0 0 0 | |
3224 24 28 2 0 0 0 0 | |
3225 3 5 1 0 0 0 0 | |
3226 20 21 1 0 0 0 0 | |
3227 M CHG 2 14 -1 23 1 | |
3228 M END | |
3229 > <Name> | |
3230 Aztreonam | |
3231 | |
3232 > <MolecularFormula> | |
3233 C13H17N5O8S2 | |
3234 | |
3235 > <MolecularWeight> | |
3236 435.43 | |
3237 | |
3238 > <ExactMass> | |
3239 435.0519 | |
3240 | |
3241 > <HeavyAtoms> | |
3242 28 | |
3243 | |
3244 > <Rings> | |
3245 2 | |
3246 | |
3247 > <AromaticRings> | |
3248 1 | |
3249 | |
3250 > <MolecularVolume> | |
3251 344.34 | |
3252 | |
3253 > <RotatableBonds> | |
3254 7 | |
3255 | |
3256 > <HydrogenBondDonors> | |
3257 3 | |
3258 | |
3259 > <HydrogenBondAcceptors> | |
3260 13 | |
3261 | |
3262 > <SLogP> | |
3263 -0.28 | |
3264 | |
3265 > <SMR> | |
3266 95.65 | |
3267 | |
3268 > <TPSA> | |
3269 206.03 | |
3270 | |
3271 > <Fsp3Carbons> | |
3272 0.46 | |
3273 | |
3274 > <Sp3Carbons> | |
3275 6 | |
3276 | |
3277 > <MolecularComplexity> | |
3278 86 | |
3279 | |
3280 $$$$ | |
3281 Tesaglitazar | |
3282 NPC 12051113412D | |
3283 | |
3284 28 29 0 0 1 0 999 V2000 | |
3285 1.2503 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3286 0.5359 -3.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3287 -0.1786 -2.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3288 -0.8931 -3.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3289 -1.6076 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3290 -1.6076 -1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3291 -0.8931 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3292 -0.8931 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3293 -1.6076 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3294 -1.6076 0.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3295 -0.8931 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3296 -0.8931 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3297 -0.1786 2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3298 0.5359 1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3299 1.2503 2.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3300 1.2503 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3301 1.9648 3.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3302 2.6793 3.0201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3303 3.0918 3.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3304 2.2668 2.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3305 3.3937 2.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3306 0.5359 3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3307 -0.1786 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3308 -2.3220 -0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3309 -2.3220 -1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3310 -0.8931 -3.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3311 -1.6076 -4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3312 -0.1786 -4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3313 1 2 1 0 0 0 0 | |
3314 2 3 1 0 0 0 0 | |
3315 4 3 1 6 0 0 0 | |
3316 4 5 1 0 0 0 0 | |
3317 5 6 1 0 0 0 0 | |
3318 6 7 1 0 0 0 0 | |
3319 7 8 2 0 0 0 0 | |
3320 8 9 1 0 0 0 0 | |
3321 9 10 1 0 0 0 0 | |
3322 10 11 1 0 0 0 0 | |
3323 11 12 1 0 0 0 0 | |
3324 12 13 1 0 0 0 0 | |
3325 13 14 1 0 0 0 0 | |
3326 14 15 2 0 0 0 0 | |
3327 15 16 1 0 0 0 0 | |
3328 16 17 1 0 0 0 0 | |
3329 17 18 1 0 0 0 0 | |
3330 18 19 1 0 0 0 0 | |
3331 18 20 2 0 0 0 0 | |
3332 18 21 2 0 0 0 0 | |
3333 16 22 2 0 0 0 0 | |
3334 22 23 1 0 0 0 0 | |
3335 13 23 2 0 0 0 0 | |
3336 9 24 2 0 0 0 0 | |
3337 24 25 1 0 0 0 0 | |
3338 6 25 2 0 0 0 0 | |
3339 4 26 1 0 0 0 0 | |
3340 26 27 1 0 0 0 0 | |
3341 26 28 2 0 0 0 0 | |
3342 M END | |
3343 > <Name> | |
3344 Tesaglitazar | |
3345 | |
3346 > <MolecularFormula> | |
3347 C20H24O7S | |
3348 | |
3349 > <MolecularWeight> | |
3350 408.47 | |
3351 | |
3352 > <ExactMass> | |
3353 408.1243 | |
3354 | |
3355 > <HeavyAtoms> | |
3356 28 | |
3357 | |
3358 > <Rings> | |
3359 2 | |
3360 | |
3361 > <AromaticRings> | |
3362 2 | |
3363 | |
3364 > <MolecularVolume> | |
3365 369.60 | |
3366 | |
3367 > <RotatableBonds> | |
3368 11 | |
3369 | |
3370 > <HydrogenBondDonors> | |
3371 1 | |
3372 | |
3373 > <HydrogenBondAcceptors> | |
3374 7 | |
3375 | |
3376 > <SLogP> | |
3377 4.62 | |
3378 | |
3379 > <SMR> | |
3380 105.84 | |
3381 | |
3382 > <TPSA> | |
3383 99.13 | |
3384 | |
3385 > <Fsp3Carbons> | |
3386 0.35 | |
3387 | |
3388 > <Sp3Carbons> | |
3389 7 | |
3390 | |
3391 > <MolecularComplexity> | |
3392 61 | |
3393 | |
3394 $$$$ | |
3395 Prazocillin | |
3396 NPC 12051113412D | |
3397 | |
3398 33 36 0 0 0 0 999 V2000 | |
3399 1.7583 -0.3792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3400 1.7583 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3401 -1.7514 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3402 -1.7526 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3403 -1.0378 -3.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3404 -0.3213 -3.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3405 -0.3242 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3406 -1.0396 -1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3407 -2.4708 -1.9833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
3408 0.3875 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
3409 -1.0416 -0.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3410 -0.3756 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3411 -0.6329 0.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3412 -1.4579 0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3413 -1.7106 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3414 -0.0500 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3415 0.3333 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3416 0.3292 -1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3417 1.0458 0.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3418 1.0417 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3419 2.5833 -0.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3420 2.5833 -1.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3421 4.0077 -1.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3422 4.0077 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3423 3.2932 0.0379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3424 4.4125 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3425 4.8000 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3426 4.7167 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3427 5.4292 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3428 4.7125 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3429 2.5792 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3430 1.7583 0.4458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3431 4.0077 -2.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3432 15 11 1 0 0 0 0 | |
3433 8 11 1 0 0 0 0 | |
3434 1 2 1 0 0 0 0 | |
3435 13 16 1 0 0 0 0 | |
3436 7 8 2 0 0 0 0 | |
3437 12 17 1 0 0 0 0 | |
3438 8 3 1 0 0 0 0 | |
3439 17 18 2 0 0 0 0 | |
3440 3 4 2 0 0 0 0 | |
3441 17 19 1 0 0 0 0 | |
3442 1 19 1 6 0 0 0 | |
3443 3 9 1 0 0 0 0 | |
3444 2 20 2 0 0 0 0 | |
3445 21 22 1 0 0 0 0 | |
3446 2 22 1 0 0 0 0 | |
3447 7 10 1 0 0 0 0 | |
3448 14 15 2 0 0 0 0 | |
3449 4 5 1 0 0 0 0 | |
3450 21 1 1 0 0 0 0 | |
3451 23 24 1 0 0 0 0 | |
3452 24 25 1 0 0 0 0 | |
3453 25 21 1 0 0 0 0 | |
3454 22 23 1 0 0 0 0 | |
3455 12 13 2 0 0 0 0 | |
3456 24 26 1 0 0 0 0 | |
3457 5 6 2 0 0 0 0 | |
3458 24 27 1 0 0 0 0 | |
3459 23 28 1 1 0 0 0 | |
3460 6 7 1 0 0 0 0 | |
3461 28 29 1 0 0 0 0 | |
3462 11 12 1 0 0 0 0 | |
3463 28 30 2 0 0 0 0 | |
3464 13 14 1 0 0 0 0 | |
3465 21 31 1 1 0 0 0 | |
3466 1 32 1 1 0 0 0 | |
3467 23 33 1 6 0 0 0 | |
3468 M END | |
3469 > <Name> | |
3470 Prazocillin | |
3471 | |
3472 > <MolecularFormula> | |
3473 C19H18Cl2N4O4S | |
3474 | |
3475 > <MolecularWeight> | |
3476 469.34 | |
3477 | |
3478 > <ExactMass> | |
3479 468.0426 | |
3480 | |
3481 > <HeavyAtoms> | |
3482 30 | |
3483 | |
3484 > <Rings> | |
3485 4 | |
3486 | |
3487 > <AromaticRings> | |
3488 2 | |
3489 | |
3490 > <MolecularVolume> | |
3491 372.99 | |
3492 | |
3493 > <RotatableBonds> | |
3494 4 | |
3495 | |
3496 > <HydrogenBondDonors> | |
3497 2 | |
3498 | |
3499 > <HydrogenBondAcceptors> | |
3500 8 | |
3501 | |
3502 > <SLogP> | |
3503 3.88 | |
3504 | |
3505 > <SMR> | |
3506 115.35 | |
3507 | |
3508 > <TPSA> | |
3509 104.53 | |
3510 | |
3511 > <Fsp3Carbons> | |
3512 0.37 | |
3513 | |
3514 > <Sp3Carbons> | |
3515 7 | |
3516 | |
3517 > <MolecularComplexity> | |
3518 75 | |
3519 | |
3520 $$$$ | |
3521 Cefodizime | |
3522 NPC 12051113412D | |
3523 | |
3524 38 41 0 0 0 0 999 V2000 | |
3525 3.7405 -1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3526 2.9436 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3527 2.3602 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3528 2.5737 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3529 3.3706 -0.1335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3530 3.9540 -0.7169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3531 4.7509 -0.9304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3532 4.5373 -1.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3533 2.7300 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3534 3.3134 -3.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3535 1.9331 -2.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3536 4.9498 -2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3537 1.5633 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3538 0.9799 -0.7741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3539 -0.4581 -0.4685 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3540 0.1830 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3541 -0.1127 -1.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3542 -0.9365 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3543 -1.1501 -0.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3544 -1.4557 -2.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3545 -1.9202 -0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3546 -2.5614 -1.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3547 -3.3316 -0.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3548 -2.4323 -1.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3549 5.4653 -0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3550 6.1798 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3551 6.1798 -1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3552 6.8943 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3553 7.6087 -0.9304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3554 8.3233 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3555 8.3233 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3556 6.4818 1.5766 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
3557 7.3068 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3558 7.5618 0.7920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3559 6.8943 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3560 6.2268 0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3561 7.7917 2.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3562 4.3665 -0.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3563 1 2 1 0 0 0 0 | |
3564 2 3 2 0 0 0 0 | |
3565 3 4 1 0 0 0 0 | |
3566 4 5 1 0 0 0 0 | |
3567 5 6 1 0 0 0 0 | |
3568 6 7 1 0 0 0 0 | |
3569 7 8 1 0 0 0 0 | |
3570 1 8 1 0 0 0 0 | |
3571 1 6 1 0 0 0 0 | |
3572 9 10 2 0 0 0 0 | |
3573 9 11 1 0 0 0 0 | |
3574 2 9 1 0 0 0 0 | |
3575 8 12 2 0 0 0 0 | |
3576 15 16 1 0 0 0 0 | |
3577 16 17 2 0 0 0 0 | |
3578 17 18 1 0 0 0 0 | |
3579 18 19 2 0 0 0 0 | |
3580 15 19 1 0 0 0 0 | |
3581 18 20 1 0 0 0 0 | |
3582 22 23 2 0 0 0 0 | |
3583 22 24 1 0 0 0 0 | |
3584 21 22 1 0 0 0 0 | |
3585 19 21 1 0 0 0 0 | |
3586 14 16 1 0 0 0 0 | |
3587 13 14 1 0 0 0 0 | |
3588 3 13 1 0 0 0 0 | |
3589 26 27 2 0 0 0 0 | |
3590 26 28 1 0 0 0 0 | |
3591 30 31 1 0 0 0 0 | |
3592 29 30 1 0 0 0 0 | |
3593 28 29 2 0 0 0 0 | |
3594 32 33 1 0 0 0 0 | |
3595 33 34 2 0 0 0 0 | |
3596 34 35 1 0 0 0 0 | |
3597 35 36 2 0 0 0 0 | |
3598 32 36 1 0 0 0 0 | |
3599 33 37 1 0 0 0 0 | |
3600 28 35 1 0 0 0 0 | |
3601 25 26 1 0 0 0 0 | |
3602 7 25 1 6 0 0 0 | |
3603 6 38 1 1 0 0 0 | |
3604 M END | |
3605 > <Name> | |
3606 Cefodizime | |
3607 | |
3608 > <MolecularFormula> | |
3609 C20H20N6O7S4 | |
3610 | |
3611 > <MolecularWeight> | |
3612 584.67 | |
3613 | |
3614 > <ExactMass> | |
3615 584.0276 | |
3616 | |
3617 > <HeavyAtoms> | |
3618 37 | |
3619 | |
3620 > <Rings> | |
3621 4 | |
3622 | |
3623 > <AromaticRings> | |
3624 2 | |
3625 | |
3626 > <MolecularVolume> | |
3627 458.49 | |
3628 | |
3629 > <RotatableBonds> | |
3630 10 | |
3631 | |
3632 > <HydrogenBondDonors> | |
3633 4 | |
3634 | |
3635 > <HydrogenBondAcceptors> | |
3636 13 | |
3637 | |
3638 > <SLogP> | |
3639 2.14 | |
3640 | |
3641 > <SMR> | |
3642 140.68 | |
3643 | |
3644 > <TPSA> | |
3645 197.40 | |
3646 | |
3647 > <Fsp3Carbons> | |
3648 0.35 | |
3649 | |
3650 > <Sp3Carbons> | |
3651 7 | |
3652 | |
3653 > <MolecularComplexity> | |
3654 82 | |
3655 | |
3656 $$$$ | |
3657 Hydrocortisone buteprate | |
3658 NPC 12051113412D | |
3659 | |
3660 38 41 0 0 0 0 999 V2000 | |
3661 0.7311 0.2884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3662 -0.0394 -0.0066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3663 1.2261 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3664 0.7311 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3665 1.6359 0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3666 -0.0394 -0.7377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3667 -0.7343 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3668 -0.0394 0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3669 0.7212 -1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3670 1.3966 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3671 0.0426 1.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3672 2.3014 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3673 -0.7409 -1.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3674 -1.4654 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3675 1.4228 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3676 2.8324 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3677 2.3014 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3678 -1.4785 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3679 -0.7409 -1.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3680 -2.1801 0.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3681 2.1473 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3682 3.5144 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3683 -2.1964 -1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3684 -1.4818 -2.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3685 2.1572 3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3686 2.8784 2.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3687 4.0684 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3688 -2.1964 -2.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3689 -2.9078 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3690 -2.1899 -0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3691 2.9078 3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3692 -2.9275 -2.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3693 -3.6520 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3694 -3.6520 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3695 -4.3536 -2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3696 -0.0394 -1.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3697 -0.7409 -0.5573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3698 -1.4785 0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3699 1 2 1 0 0 0 0 | |
3700 1 3 1 0 0 0 0 | |
3701 1 4 1 1 0 0 0 | |
3702 1 5 1 6 0 0 0 | |
3703 2 6 1 0 0 0 0 | |
3704 2 7 1 0 0 0 0 | |
3705 2 8 1 1 0 0 0 | |
3706 3 9 1 0 0 0 0 | |
3707 4 10 1 0 0 0 0 | |
3708 4 11 2 0 0 0 0 | |
3709 5 12 1 0 0 0 0 | |
3710 6 13 1 0 0 0 0 | |
3711 7 14 1 0 0 0 0 | |
3712 10 15 1 0 0 0 0 | |
3713 12 16 1 0 0 0 0 | |
3714 12 17 2 0 0 0 0 | |
3715 13 18 1 0 0 0 0 | |
3716 13 19 1 0 0 0 0 | |
3717 14 20 1 1 0 0 0 | |
3718 15 21 1 0 0 0 0 | |
3719 16 22 1 0 0 0 0 | |
3720 18 23 1 0 0 0 0 | |
3721 19 24 1 0 0 0 0 | |
3722 21 25 1 0 0 0 0 | |
3723 21 26 2 0 0 0 0 | |
3724 22 27 1 0 0 0 0 | |
3725 23 28 1 0 0 0 0 | |
3726 23 29 1 0 0 0 0 | |
3727 23 30 1 1 0 0 0 | |
3728 25 31 1 0 0 0 0 | |
3729 28 32 2 0 0 0 0 | |
3730 29 33 1 0 0 0 0 | |
3731 32 34 1 0 0 0 0 | |
3732 34 35 2 0 0 0 0 | |
3733 6 9 1 0 0 0 0 | |
3734 14 18 1 0 0 0 0 | |
3735 24 28 1 0 0 0 0 | |
3736 33 34 1 0 0 0 0 | |
3737 6 36 1 6 0 0 0 | |
3738 13 37 1 1 0 0 0 | |
3739 14 38 1 6 0 0 0 | |
3740 M END | |
3741 > <Name> | |
3742 Hydrocortisone buteprate | |
3743 | |
3744 > <MolecularFormula> | |
3745 C28H40O7 | |
3746 | |
3747 > <MolecularWeight> | |
3748 488.61 | |
3749 | |
3750 > <ExactMass> | |
3751 488.2774 | |
3752 | |
3753 > <HeavyAtoms> | |
3754 35 | |
3755 | |
3756 > <Rings> | |
3757 4 | |
3758 | |
3759 > <AromaticRings> | |
3760 0 | |
3761 | |
3762 > <MolecularVolume> | |
3763 491.85 | |
3764 | |
3765 > <RotatableBonds> | |
3766 9 | |
3767 | |
3768 > <HydrogenBondDonors> | |
3769 1 | |
3770 | |
3771 > <HydrogenBondAcceptors> | |
3772 7 | |
3773 | |
3774 > <SLogP> | |
3775 4.95 | |
3776 | |
3777 > <SMR> | |
3778 129.60 | |
3779 | |
3780 > <TPSA> | |
3781 106.97 | |
3782 | |
3783 > <Fsp3Carbons> | |
3784 0.79 | |
3785 | |
3786 > <Sp3Carbons> | |
3787 22 | |
3788 | |
3789 > <MolecularComplexity> | |
3790 47 | |
3791 | |
3792 $$$$ | |
3793 Efegatran | |
3794 NPC 12051113412D | |
3795 | |
3796 30 31 0 0 0 0 999 V2000 | |
3797 0.8214 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3798 0.8047 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3799 2.2098 -7.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3800 1.4968 -7.6635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3801 7.2049 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3802 0.0918 -5.9457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
3803 2.9270 -7.6552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3804 7.2007 -8.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3805 1.5177 -5.9415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3806 2.2057 -6.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3807 -0.6212 -6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3808 6.4919 -7.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3809 7.9179 -7.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3810 4.3488 -6.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3811 0.0918 -5.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3812 0.1626 -7.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3813 3.6358 -6.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3814 -1.3342 -5.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3815 3.6400 -7.2466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3816 1.2508 -8.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3817 0.4253 -8.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3818 5.7789 -7.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3819 0.8047 -4.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3820 -2.0472 -6.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3821 -1.3342 -5.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3822 4.3530 -7.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3823 5.0659 -7.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3824 -2.0431 -4.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3825 -2.7561 -5.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3826 -2.7602 -5.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3827 2 1 1 0 0 0 0 | |
3828 4 3 1 6 0 0 0 | |
3829 4 1 1 0 0 0 0 | |
3830 5 12 1 0 0 0 0 | |
3831 6 2 1 0 0 0 0 | |
3832 7 3 1 0 0 0 0 | |
3833 8 5 2 0 0 0 0 | |
3834 9 2 2 0 0 0 0 | |
3835 10 3 2 0 0 0 0 | |
3836 11 6 1 0 0 0 0 | |
3837 12 22 1 0 0 0 0 | |
3838 13 5 1 0 0 0 0 | |
3839 14 17 2 0 0 0 0 | |
3840 6 15 1 1 0 0 0 | |
3841 16 1 1 0 0 0 0 | |
3842 19 17 1 6 0 0 0 | |
3843 18 11 1 0 0 0 0 | |
3844 19 7 1 0 0 0 0 | |
3845 20 4 1 0 0 0 0 | |
3846 21 16 1 0 0 0 0 | |
3847 22 27 1 0 0 0 0 | |
3848 23 15 1 0 0 0 0 | |
3849 24 18 1 0 0 0 0 | |
3850 25 18 2 0 0 0 0 | |
3851 26 19 1 0 0 0 0 | |
3852 27 26 1 0 0 0 0 | |
3853 28 25 1 0 0 0 0 | |
3854 29 24 2 0 0 0 0 | |
3855 30 29 1 0 0 0 0 | |
3856 20 21 1 0 0 0 0 | |
3857 30 28 2 0 0 0 0 | |
3858 M END | |
3859 > <Name> | |
3860 Efegatran | |
3861 | |
3862 > <MolecularFormula> | |
3863 C21H32N6O3 | |
3864 | |
3865 > <MolecularWeight> | |
3866 416.52 | |
3867 | |
3868 > <ExactMass> | |
3869 416.2536 | |
3870 | |
3871 > <HeavyAtoms> | |
3872 30 | |
3873 | |
3874 > <Rings> | |
3875 2 | |
3876 | |
3877 > <AromaticRings> | |
3878 1 | |
3879 | |
3880 > <MolecularVolume> | |
3881 410.13 | |
3882 | |
3883 > <RotatableBonds> | |
3884 12 | |
3885 | |
3886 > <HydrogenBondDonors> | |
3887 5 | |
3888 | |
3889 > <HydrogenBondAcceptors> | |
3890 9 | |
3891 | |
3892 > <SLogP> | |
3893 1.18 | |
3894 | |
3895 > <SMR> | |
3896 117.39 | |
3897 | |
3898 > <TPSA> | |
3899 140.41 | |
3900 | |
3901 > <Fsp3Carbons> | |
3902 0.52 | |
3903 | |
3904 > <Sp3Carbons> | |
3905 11 | |
3906 | |
3907 > <MolecularComplexity> | |
3908 58 | |
3909 | |
3910 $$$$ | |
3911 Pazufloxacin | |
3912 NPC 12051113412D | |
3913 | |
3914 24 27 0 0 0 0 999 V2000 | |
3915 7.8621 -5.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3916 8.2738 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3917 7.4482 -4.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3918 5.0121 -6.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3919 5.0121 -7.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3920 5.7247 -8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3921 6.4337 -7.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3922 7.1430 -8.0151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
3923 7.8603 -7.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3924 7.8638 -6.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3925 6.4374 -6.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3926 7.1500 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3927 7.1481 -5.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3928 6.4343 -5.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3929 5.7210 -5.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3930 5.7265 -6.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3931 6.4298 -4.3032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
3932 4.2949 -6.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3933 4.2949 -8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3934 3.5777 -7.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3935 4.2907 -8.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3936 7.1387 -8.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3937 8.5731 -5.5374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3938 7.9399 -8.2286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
3939 1 3 1 0 0 0 0 | |
3940 2 1 1 0 0 0 0 | |
3941 13 14 1 0 0 0 0 | |
3942 4 16 1 0 0 0 0 | |
3943 14 15 2 0 0 0 0 | |
3944 5 6 2 0 0 0 0 | |
3945 15 16 1 0 0 0 0 | |
3946 16 11 2 0 0 0 0 | |
3947 7 8 1 0 0 0 0 | |
3948 14 17 1 0 0 0 0 | |
3949 8 9 1 0 0 0 0 | |
3950 9 10 1 0 0 0 0 | |
3951 10 12 1 0 0 0 0 | |
3952 6 7 1 0 0 0 0 | |
3953 11 7 1 0 0 0 0 | |
3954 4 18 2 0 0 0 0 | |
3955 11 12 1 0 0 0 0 | |
3956 5 19 1 0 0 0 0 | |
3957 4 5 1 0 0 0 0 | |
3958 19 20 1 0 0 0 0 | |
3959 12 13 2 0 0 0 0 | |
3960 19 21 2 0 0 0 0 | |
3961 8 22 1 6 0 0 0 | |
3962 13 1 1 0 0 0 0 | |
3963 3 2 1 0 0 0 0 | |
3964 1 23 1 0 0 0 0 | |
3965 8 24 1 1 0 0 0 | |
3966 M END | |
3967 > <Name> | |
3968 Pazufloxacin | |
3969 | |
3970 > <MolecularFormula> | |
3971 C16H15FN2O4 | |
3972 | |
3973 > <MolecularWeight> | |
3974 318.30 | |
3975 | |
3976 > <ExactMass> | |
3977 318.1016 | |
3978 | |
3979 > <HeavyAtoms> | |
3980 23 | |
3981 | |
3982 > <Rings> | |
3983 4 | |
3984 | |
3985 > <AromaticRings> | |
3986 2 | |
3987 | |
3988 > <MolecularVolume> | |
3989 261.51 | |
3990 | |
3991 > <RotatableBonds> | |
3992 2 | |
3993 | |
3994 > <HydrogenBondDonors> | |
3995 2 | |
3996 | |
3997 > <HydrogenBondAcceptors> | |
3998 6 | |
3999 | |
4000 > <SLogP> | |
4001 2.92 | |
4002 | |
4003 > <SMR> | |
4004 81.03 | |
4005 | |
4006 > <TPSA> | |
4007 96.62 | |
4008 | |
4009 > <Fsp3Carbons> | |
4010 0.38 | |
4011 | |
4012 > <Sp3Carbons> | |
4013 6 | |
4014 | |
4015 > <MolecularComplexity> | |
4016 68 | |
4017 | |
4018 $$$$ | |
4019 Belotecan | |
4020 NPC 12051113412D | |
4021 | |
4022 32 36 0 0 0 0 999 V2000 | |
4023 0.2393 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4024 1.0538 -2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4025 1.3774 -1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4026 0.8816 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4027 5.1998 -2.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4028 6.0248 -2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4029 5.6123 -2.1822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4030 4.1831 -2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4031 4.1813 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4032 4.8966 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4033 4.8954 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4034 6.3350 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4035 6.3362 -0.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4036 5.6147 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4037 6.8498 -2.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4038 7.0483 -2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4039 4.1788 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4040 3.4682 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4041 3.4695 -0.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4042 2.6859 -0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4043 2.6839 -2.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4044 2.2041 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4045 2.3503 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4046 1.5364 -2.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4047 -0.0990 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4048 0.3867 -3.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4049 1.2021 -3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4050 0.0621 -0.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4051 -0.4341 -0.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4052 -1.2545 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4053 -1.5763 -1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4054 -1.7512 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4055 6 15 1 0 0 0 0 | |
4056 2 3 1 0 0 0 0 | |
4057 12 16 2 0 0 0 0 | |
4058 18 8 2 0 0 0 0 | |
4059 9 17 2 0 0 0 0 | |
4060 18 19 1 0 0 0 0 | |
4061 8 11 1 0 0 0 0 | |
4062 3 4 1 0 0 0 0 | |
4063 10 9 1 0 0 0 0 | |
4064 19 20 1 0 0 0 0 | |
4065 20 22 1 0 0 0 0 | |
4066 21 18 1 0 0 0 0 | |
4067 9 19 1 0 0 0 0 | |
4068 10 11 2 0 0 0 0 | |
4069 21 22 1 0 0 0 0 | |
4070 22 3 2 0 0 0 0 | |
4071 4 28 1 0 0 0 0 | |
4072 24 23 1 0 0 0 0 | |
4073 23 21 2 0 0 0 0 | |
4074 7 6 1 6 0 0 0 | |
4075 24 2 2 0 0 0 0 | |
4076 5 7 1 0 0 0 0 | |
4077 1 25 2 0 0 0 0 | |
4078 25 26 1 0 0 0 0 | |
4079 26 27 2 0 0 0 0 | |
4080 27 24 1 0 0 0 0 | |
4081 10 14 1 0 0 0 0 | |
4082 11 7 1 0 0 0 0 | |
4083 7 12 1 0 0 0 0 | |
4084 12 13 1 0 0 0 0 | |
4085 28 29 1 0 0 0 0 | |
4086 29 30 1 0 0 0 0 | |
4087 30 31 1 0 0 0 0 | |
4088 13 14 1 0 0 0 0 | |
4089 30 32 1 0 0 0 0 | |
4090 1 2 1 0 0 0 0 | |
4091 M END | |
4092 > <Name> | |
4093 Belotecan | |
4094 | |
4095 > <MolecularFormula> | |
4096 C25H27N3O4 | |
4097 | |
4098 > <MolecularWeight> | |
4099 433.50 | |
4100 | |
4101 > <ExactMass> | |
4102 433.2002 | |
4103 | |
4104 > <HeavyAtoms> | |
4105 32 | |
4106 | |
4107 > <Rings> | |
4108 5 | |
4109 | |
4110 > <AromaticRings> | |
4111 3 | |
4112 | |
4113 > <MolecularVolume> | |
4114 390.96 | |
4115 | |
4116 > <RotatableBonds> | |
4117 5 | |
4118 | |
4119 > <HydrogenBondDonors> | |
4120 2 | |
4121 | |
4122 > <HydrogenBondAcceptors> | |
4123 7 | |
4124 | |
4125 > <SLogP> | |
4126 4.09 | |
4127 | |
4128 > <SMR> | |
4129 122.48 | |
4130 | |
4131 > <TPSA> | |
4132 95.52 | |
4133 | |
4134 > <Fsp3Carbons> | |
4135 0.40 | |
4136 | |
4137 > <Sp3Carbons> | |
4138 10 | |
4139 | |
4140 > <MolecularComplexity> | |
4141 79 | |
4142 | |
4143 $$$$ | |
4144 Ethyl loflazepate | |
4145 NPC 12051113412D | |
4146 | |
4147 25 27 0 0 0 0 999 V2000 | |
4148 6.2029 3.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4149 5.7904 2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4150 4.9654 2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4151 4.5529 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4152 4.9654 1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4153 3.7279 1.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4154 3.3700 1.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4155 2.5656 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4156 2.3821 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4157 2.9868 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4158 2.8032 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4159 2.0149 -1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4160 1.4101 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4161 1.5937 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4162 0.9889 0.5309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
4163 1.9206 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4164 1.2062 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4165 0.4917 1.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4166 -0.2228 1.1191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
4167 0.4917 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4168 1.2062 2.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4169 1.9206 2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4170 2.5656 2.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4171 3.3700 2.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4172 3.8843 3.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4173 1 2 1 0 0 0 0 | |
4174 2 3 1 0 0 0 0 | |
4175 3 4 1 0 0 0 0 | |
4176 4 5 2 0 0 0 0 | |
4177 4 6 1 0 0 0 0 | |
4178 6 7 1 0 0 0 0 | |
4179 7 8 2 0 0 0 0 | |
4180 8 9 1 0 0 0 0 | |
4181 9 10 2 0 0 0 0 | |
4182 10 11 1 0 0 0 0 | |
4183 11 12 2 0 0 0 0 | |
4184 12 13 1 0 0 0 0 | |
4185 13 14 2 0 0 0 0 | |
4186 9 14 1 0 0 0 0 | |
4187 14 15 1 0 0 0 0 | |
4188 8 16 1 0 0 0 0 | |
4189 16 17 2 0 0 0 0 | |
4190 17 18 1 0 0 0 0 | |
4191 18 19 1 0 0 0 0 | |
4192 18 20 2 0 0 0 0 | |
4193 20 21 1 0 0 0 0 | |
4194 21 22 2 0 0 0 0 | |
4195 16 22 1 0 0 0 0 | |
4196 22 23 1 0 0 0 0 | |
4197 23 24 1 0 0 0 0 | |
4198 6 24 1 0 0 0 0 | |
4199 24 25 2 0 0 0 0 | |
4200 M END | |
4201 > <Name> | |
4202 Ethyl loflazepate | |
4203 | |
4204 > <MolecularFormula> | |
4205 C18H14ClFN2O3 | |
4206 | |
4207 > <MolecularWeight> | |
4208 360.77 | |
4209 | |
4210 > <ExactMass> | |
4211 360.0677 | |
4212 | |
4213 > <HeavyAtoms> | |
4214 25 | |
4215 | |
4216 > <Rings> | |
4217 3 | |
4218 | |
4219 > <AromaticRings> | |
4220 2 | |
4221 | |
4222 > <MolecularVolume> | |
4223 306.97 | |
4224 | |
4225 > <RotatableBonds> | |
4226 4 | |
4227 | |
4228 > <HydrogenBondDonors> | |
4229 1 | |
4230 | |
4231 > <HydrogenBondAcceptors> | |
4232 5 | |
4233 | |
4234 > <SLogP> | |
4235 3.77 | |
4236 | |
4237 > <SMR> | |
4238 93.54 | |
4239 | |
4240 > <TPSA> | |
4241 67.76 | |
4242 | |
4243 > <Fsp3Carbons> | |
4244 0.17 | |
4245 | |
4246 > <Sp3Carbons> | |
4247 3 | |
4248 | |
4249 > <MolecularComplexity> | |
4250 67 | |
4251 | |
4252 $$$$ | |
4253 Febarbamate | |
4254 NPC 12051113412D | |
4255 | |
4256 29 30 0 0 0 0 999 V2000 | |
4257 -1.7543 -4.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4258 -1.0398 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4259 -1.0398 -3.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4260 -0.3254 -3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4261 -0.3254 -2.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4262 0.3891 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4263 0.3891 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4264 1.1036 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4265 1.1036 0.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4266 1.8181 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4267 2.5325 0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4268 1.8181 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4269 1.1036 1.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4270 1.1036 2.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4271 0.3891 1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4272 -0.4335 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4273 -0.7902 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4274 0.3891 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4275 -0.3254 0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4276 0.0324 2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4277 0.4982 2.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4278 0.1414 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4279 -0.6812 3.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4280 -1.1470 2.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4281 -0.7902 2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4282 -0.3254 -0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4283 -1.0398 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4284 -1.0398 -1.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4285 -1.7543 -0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4286 1 2 1 0 0 0 0 | |
4287 2 3 1 0 0 0 0 | |
4288 3 4 1 0 0 0 0 | |
4289 4 5 1 0 0 0 0 | |
4290 5 6 1 0 0 0 0 | |
4291 6 7 1 0 0 0 0 | |
4292 7 8 1 0 0 0 0 | |
4293 8 9 1 0 0 0 0 | |
4294 9 10 1 0 0 0 0 | |
4295 10 11 2 0 0 0 0 | |
4296 10 12 1 0 0 0 0 | |
4297 12 13 1 0 0 0 0 | |
4298 13 14 2 0 0 0 0 | |
4299 13 15 1 0 0 0 0 | |
4300 15 16 1 0 0 0 0 | |
4301 16 17 1 0 0 0 0 | |
4302 15 18 1 0 0 0 0 | |
4303 9 18 1 0 0 0 0 | |
4304 18 19 2 0 0 0 0 | |
4305 15 20 1 0 0 0 0 | |
4306 20 21 1 0 0 0 0 | |
4307 21 22 2 0 0 0 0 | |
4308 22 23 1 0 0 0 0 | |
4309 23 24 2 0 0 0 0 | |
4310 24 25 1 0 0 0 0 | |
4311 20 25 2 0 0 0 0 | |
4312 7 26 1 0 0 0 0 | |
4313 26 27 1 0 0 0 0 | |
4314 27 28 1 0 0 0 0 | |
4315 27 29 2 0 0 0 0 | |
4316 M END | |
4317 > <Name> | |
4318 Febarbamate | |
4319 | |
4320 > <MolecularFormula> | |
4321 C20H27N3O6 | |
4322 | |
4323 > <MolecularWeight> | |
4324 405.44 | |
4325 | |
4326 > <ExactMass> | |
4327 405.1900 | |
4328 | |
4329 > <HeavyAtoms> | |
4330 29 | |
4331 | |
4332 > <Rings> | |
4333 2 | |
4334 | |
4335 > <AromaticRings> | |
4336 1 | |
4337 | |
4338 > <MolecularVolume> | |
4339 386.20 | |
4340 | |
4341 > <RotatableBonds> | |
4342 11 | |
4343 | |
4344 > <HydrogenBondDonors> | |
4345 2 | |
4346 | |
4347 > <HydrogenBondAcceptors> | |
4348 9 | |
4349 | |
4350 > <SLogP> | |
4351 2.83 | |
4352 | |
4353 > <SMR> | |
4354 105.83 | |
4355 | |
4356 > <TPSA> | |
4357 128.03 | |
4358 | |
4359 > <Fsp3Carbons> | |
4360 0.50 | |
4361 | |
4362 > <Sp3Carbons> | |
4363 10 | |
4364 | |
4365 > <MolecularComplexity> | |
4366 71 | |
4367 | |
4368 $$$$ | |
4369 Methoserpidine | |
4370 NPC 12051113412D | |
4371 | |
4372 47 52 0 0 0 0 999 V2000 | |
4373 0.6900 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4374 0.2018 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4375 -0.4640 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4376 -0.9522 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4377 -0.6184 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4378 0.3535 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4379 1.4734 0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4380 1.4693 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4381 2.9045 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4382 2.1888 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4383 2.9003 -0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4384 2.1781 -0.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4385 2.1680 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4386 3.6124 -1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4387 3.6006 -1.8341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4388 2.8772 -2.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4389 2.8649 -3.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4390 3.5742 -3.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4391 4.2976 -3.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4392 4.3116 -2.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4393 5.0047 -3.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4394 5.7153 -3.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4395 5.7112 -2.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4396 6.4252 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4397 6.4214 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4398 5.7050 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4399 4.9909 -1.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4400 4.9982 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4401 -0.7979 2.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4402 2.1479 -3.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4403 6.4271 -3.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4404 4.3999 -0.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4405 7.1306 -0.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4406 5.6987 0.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4407 -0.3122 2.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4408 2.1413 -4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4409 1.4374 -3.0496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4410 1.4440 -2.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4411 3.5608 -4.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4412 2.8404 -4.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4413 4.3957 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4414 5.2824 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4415 7.1220 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4416 2.1729 -0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4417 2.8722 -1.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4418 3.5923 -2.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
4419 0.6834 -0.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4420 3 4 1 0 0 0 0 | |
4421 19 21 1 1 0 0 0 | |
4422 7 10 1 0 0 0 0 | |
4423 21 22 1 0 0 0 0 | |
4424 8 12 1 0 0 0 0 | |
4425 22 23 1 0 0 0 0 | |
4426 11 9 1 0 0 0 0 | |
4427 23 24 1 0 0 0 0 | |
4428 9 10 1 0 0 0 0 | |
4429 24 25 2 0 0 0 0 | |
4430 11 12 1 0 0 0 0 | |
4431 25 26 1 0 0 0 0 | |
4432 26 27 2 0 0 0 0 | |
4433 4 5 2 0 0 0 0 | |
4434 27 28 1 0 0 0 0 | |
4435 28 23 2 0 0 0 0 | |
4436 5 2 1 0 0 0 0 | |
4437 3 29 1 0 0 0 0 | |
4438 17 30 1 1 0 0 0 | |
4439 11 14 1 0 0 0 0 | |
4440 22 31 2 0 0 0 0 | |
4441 12 13 1 0 0 0 0 | |
4442 27 32 1 0 0 0 0 | |
4443 13 16 1 0 0 0 0 | |
4444 25 33 1 0 0 0 0 | |
4445 15 14 1 0 0 0 0 | |
4446 26 34 1 0 0 0 0 | |
4447 15 16 1 0 0 0 0 | |
4448 29 35 1 0 0 0 0 | |
4449 1 6 1 0 0 0 0 | |
4450 30 36 2 0 0 0 0 | |
4451 6 3 2 0 0 0 0 | |
4452 30 37 1 0 0 0 0 | |
4453 37 38 1 0 0 0 0 | |
4454 18 39 1 6 0 0 0 | |
4455 39 40 1 0 0 0 0 | |
4456 32 41 1 0 0 0 0 | |
4457 15 20 1 0 0 0 0 | |
4458 34 42 1 0 0 0 0 | |
4459 16 17 1 0 0 0 0 | |
4460 33 43 1 0 0 0 0 | |
4461 17 18 1 0 0 0 0 | |
4462 12 44 1 1 0 0 0 | |
4463 18 19 1 0 0 0 0 | |
4464 16 45 1 6 0 0 0 | |
4465 19 20 1 0 0 0 0 | |
4466 15 46 1 6 0 0 0 | |
4467 47 8 1 0 0 0 0 | |
4468 7 8 2 0 0 0 0 | |
4469 7 1 1 0 0 0 0 | |
4470 47 2 1 0 0 0 0 | |
4471 1 2 2 0 0 0 0 | |
4472 M END | |
4473 > <Name> | |
4474 Methoserpidine | |
4475 | |
4476 > <MolecularFormula> | |
4477 C33H40N2O9 | |
4478 | |
4479 > <MolecularWeight> | |
4480 608.68 | |
4481 | |
4482 > <ExactMass> | |
4483 608.2734 | |
4484 | |
4485 > <HeavyAtoms> | |
4486 44 | |
4487 | |
4488 > <Rings> | |
4489 6 | |
4490 | |
4491 > <AromaticRings> | |
4492 3 | |
4493 | |
4494 > <MolecularVolume> | |
4495 549.95 | |
4496 | |
4497 > <RotatableBonds> | |
4498 10 | |
4499 | |
4500 > <HydrogenBondDonors> | |
4501 1 | |
4502 | |
4503 > <HydrogenBondAcceptors> | |
4504 11 | |
4505 | |
4506 > <SLogP> | |
4507 5.16 | |
4508 | |
4509 > <SMR> | |
4510 162.62 | |
4511 | |
4512 > <TPSA> | |
4513 117.78 | |
4514 | |
4515 > <Fsp3Carbons> | |
4516 0.52 | |
4517 | |
4518 > <Sp3Carbons> | |
4519 17 | |
4520 | |
4521 > <MolecularComplexity> | |
4522 66 | |
4523 | |
4524 $$$$ | |
4525 Quadrosilan | |
4526 NPC 12051113412D | |
4527 | |
4528 26 28 0 0 0 0 999 V2000 | |
4529 1.6595 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4530 0.9687 0.3962 0.0000 Si 0 0 1 0 0 0 0 0 0 0 0 0 | |
4531 2.3793 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4532 1.6595 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4533 0.9687 -0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4534 0.4045 0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4535 1.6886 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4536 3.1033 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4537 2.3793 2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4538 0.4730 -0.9999 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 | |
4539 -0.3879 0.9853 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 | |
4540 3.1033 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4541 -0.3547 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4542 -0.1452 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4543 1.1077 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4544 -0.9190 0.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4545 -0.3879 1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4546 -1.0496 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4547 -0.9190 -0.3983 0.0000 Si 0 0 2 0 0 0 0 0 0 0 0 0 | |
4548 -1.6201 -0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4549 -1.7404 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4550 -2.3337 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4551 -1.6201 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4552 -3.0431 -0.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4553 -2.3337 -2.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4554 -3.0431 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4555 2 1 1 1 0 0 0 | |
4556 1 3 2 0 0 0 0 | |
4557 1 4 1 0 0 0 0 | |
4558 2 5 1 0 0 0 0 | |
4559 2 6 1 0 0 0 0 | |
4560 2 7 1 0 0 0 0 | |
4561 3 8 1 0 0 0 0 | |
4562 4 9 2 0 0 0 0 | |
4563 5 10 1 0 0 0 0 | |
4564 6 11 1 0 0 0 0 | |
4565 8 12 2 0 0 0 0 | |
4566 10 13 1 0 0 0 0 | |
4567 10 14 1 0 0 0 0 | |
4568 10 15 1 0 0 0 0 | |
4569 11 16 1 0 0 0 0 | |
4570 11 17 1 0 0 0 0 | |
4571 11 18 1 0 0 0 0 | |
4572 13 19 1 0 0 0 0 | |
4573 19 20 1 1 0 0 0 | |
4574 19 21 1 0 0 0 0 | |
4575 20 22 2 0 0 0 0 | |
4576 20 23 1 0 0 0 0 | |
4577 22 24 1 0 0 0 0 | |
4578 23 25 2 0 0 0 0 | |
4579 24 26 2 0 0 0 0 | |
4580 9 12 1 0 0 0 0 | |
4581 16 19 1 0 0 0 0 | |
4582 25 26 1 0 0 0 0 | |
4583 M END | |
4584 > <Name> | |
4585 Quadrosilan | |
4586 | |
4587 > <MolecularFormula> | |
4588 C18H28O4Si4 | |
4589 | |
4590 > <MolecularWeight> | |
4591 420.75 | |
4592 | |
4593 > <ExactMass> | |
4594 420.1065 | |
4595 | |
4596 > <HeavyAtoms> | |
4597 26 | |
4598 | |
4599 > <Rings> | |
4600 3 | |
4601 | |
4602 > <AromaticRings> | |
4603 2 | |
4604 | |
4605 > <MolecularVolume> | |
4606 422.44 | |
4607 | |
4608 > <RotatableBonds> | |
4609 2 | |
4610 | |
4611 > <HydrogenBondDonors> | |
4612 0 | |
4613 | |
4614 > <HydrogenBondAcceptors> | |
4615 4 | |
4616 | |
4617 > <SLogP> | |
4618 3.43 | |
4619 | |
4620 > <SMR> | |
4621 114.69 | |
4622 | |
4623 > <TPSA> | |
4624 45.20 | |
4625 | |
4626 > <Fsp3Carbons> | |
4627 0.33 | |
4628 | |
4629 > <Sp3Carbons> | |
4630 6 | |
4631 | |
4632 > <MolecularComplexity> | |
4633 38 | |
4634 | |
4635 $$$$ | |
4636 Eletriptan | |
4637 NPC 12051113412D | |
4638 | |
4639 27 30 0 0 0 0 999 V2000 | |
4640 1.3402 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4641 1.3390 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4642 2.0539 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4643 2.0521 0.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4644 2.7674 0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4645 2.7663 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4646 4.1966 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4647 4.1978 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4648 3.4809 0.6798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4649 4.7791 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4650 5.5763 -0.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
4651 6.2194 -1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4652 6.9119 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4653 6.6995 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4654 5.8757 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4655 0.6242 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4656 0.6235 -1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4657 -0.0913 -2.2178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4658 -0.5032 -1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4659 0.3207 -2.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4660 -0.8061 -2.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4661 6.1767 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4662 -0.8067 -3.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4663 -1.5215 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4664 -2.2357 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4665 -2.2350 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4666 -1.5202 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4667 2 3 1 0 0 0 0 | |
4668 3 6 2 0 0 0 0 | |
4669 1 2 2 0 0 0 0 | |
4670 11 12 1 0 0 0 0 | |
4671 13 14 1 0 0 0 0 | |
4672 15 11 1 0 0 0 0 | |
4673 5 4 2 0 0 0 0 | |
4674 2 16 1 0 0 0 0 | |
4675 7 8 2 0 0 0 0 | |
4676 16 17 1 0 0 0 0 | |
4677 8 9 1 0 0 0 0 | |
4678 17 18 1 0 0 0 0 | |
4679 9 5 1 0 0 0 0 | |
4680 18 19 2 0 0 0 0 | |
4681 6 7 1 0 0 0 0 | |
4682 18 20 2 0 0 0 0 | |
4683 4 1 1 0 0 0 0 | |
4684 18 21 1 0 0 0 0 | |
4685 7 10 1 0 0 0 0 | |
4686 12 22 1 0 0 0 0 | |
4687 5 6 1 0 0 0 0 | |
4688 21 23 2 0 0 0 0 | |
4689 11 10 1 1 0 0 0 | |
4690 23 24 1 0 0 0 0 | |
4691 14 15 1 0 0 0 0 | |
4692 24 25 2 0 0 0 0 | |
4693 25 26 1 0 0 0 0 | |
4694 12 13 1 0 0 0 0 | |
4695 26 27 2 0 0 0 0 | |
4696 27 21 1 0 0 0 0 | |
4697 M END | |
4698 > <Name> | |
4699 Eletriptan | |
4700 | |
4701 > <MolecularFormula> | |
4702 C22H26N2O2S | |
4703 | |
4704 > <MolecularWeight> | |
4705 382.52 | |
4706 | |
4707 > <ExactMass> | |
4708 382.1715 | |
4709 | |
4710 > <HeavyAtoms> | |
4711 27 | |
4712 | |
4713 > <Rings> | |
4714 4 | |
4715 | |
4716 > <AromaticRings> | |
4717 3 | |
4718 | |
4719 > <MolecularVolume> | |
4720 346.63 | |
4721 | |
4722 > <RotatableBonds> | |
4723 6 | |
4724 | |
4725 > <HydrogenBondDonors> | |
4726 1 | |
4727 | |
4728 > <HydrogenBondAcceptors> | |
4729 4 | |
4730 | |
4731 > <SLogP> | |
4732 5.60 | |
4733 | |
4734 > <SMR> | |
4735 111.32 | |
4736 | |
4737 > <TPSA> | |
4738 53.17 | |
4739 | |
4740 > <Fsp3Carbons> | |
4741 0.36 | |
4742 | |
4743 > <Sp3Carbons> | |
4744 8 | |
4745 | |
4746 > <MolecularComplexity> | |
4747 67 | |
4748 | |
4749 $$$$ | |
4750 Cefuroxime pivoxetil | |
4751 NPC 12051113412D | |
4752 | |
4753 39 41 0 0 1 0 999 V2000 | |
4754 4.5377 3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4755 3.7408 3.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4756 3.1575 2.6313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4757 2.3606 2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4758 1.7772 2.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4759 0.9803 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4760 1.9908 1.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4761 1.4074 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4762 0.5824 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
4763 -0.1321 1.2937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
4764 -0.8465 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4765 -0.8465 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4766 -1.5610 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4767 -2.2755 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4768 -2.9900 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4769 -2.9900 -1.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4770 -3.7044 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4771 -0.1321 -0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4772 0.5824 0.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
4773 1.4074 0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4774 1.9908 -0.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4775 -0.1321 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4776 0.5824 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4777 -0.8465 -1.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4778 -0.8465 -2.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4779 -0.1321 -2.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4780 -1.5610 -2.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4781 -1.5610 -3.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4782 -0.8465 -4.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4783 -2.2755 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4784 -1.8630 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4785 -2.6880 -3.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4786 -2.9900 -4.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4787 -3.7044 -4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4788 2.1471 3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4789 2.6663 4.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4790 2.2169 4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4791 1.4200 4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4792 1.3769 3.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4793 1 2 1 0 0 0 0 | |
4794 3 2 1 4 0 0 0 | |
4795 3 4 2 0 0 0 0 | |
4796 4 5 1 0 0 0 0 | |
4797 5 6 2 0 0 0 0 | |
4798 5 7 1 0 0 0 0 | |
4799 8 7 1 6 0 0 0 | |
4800 8 9 1 0 0 0 0 | |
4801 9 10 1 6 0 0 0 | |
4802 10 11 1 0 0 0 0 | |
4803 11 12 1 0 0 0 0 | |
4804 12 13 1 0 0 0 0 | |
4805 13 14 1 0 0 0 0 | |
4806 14 15 1 0 0 0 0 | |
4807 15 16 1 0 0 0 0 | |
4808 15 17 2 0 0 0 0 | |
4809 12 18 2 0 0 0 0 | |
4810 18 19 1 0 0 0 0 | |
4811 9 19 1 0 0 0 0 | |
4812 19 20 1 0 0 0 0 | |
4813 8 20 1 0 0 0 0 | |
4814 20 21 2 0 0 0 0 | |
4815 18 22 1 0 0 0 0 | |
4816 22 23 2 0 0 0 0 | |
4817 22 24 1 0 0 0 0 | |
4818 24 25 1 0 0 0 0 | |
4819 25 26 1 0 0 0 0 | |
4820 25 27 1 0 0 0 0 | |
4821 27 28 1 0 0 0 0 | |
4822 28 29 2 0 0 0 0 | |
4823 28 30 1 0 0 0 0 | |
4824 30 31 1 0 0 0 0 | |
4825 30 32 1 0 0 0 0 | |
4826 30 33 1 0 0 0 0 | |
4827 33 34 1 0 0 0 0 | |
4828 4 35 1 0 0 0 0 | |
4829 35 36 2 0 0 0 0 | |
4830 36 37 1 0 0 0 0 | |
4831 37 38 2 0 0 0 0 | |
4832 38 39 1 0 0 0 0 | |
4833 35 39 1 0 0 0 0 | |
4834 M END | |
4835 > <Name> | |
4836 Cefuroxime pivoxetil | |
4837 | |
4838 > <MolecularFormula> | |
4839 C23H28N4O11S | |
4840 | |
4841 > <MolecularWeight> | |
4842 568.55 | |
4843 | |
4844 > <ExactMass> | |
4845 568.1475 | |
4846 | |
4847 > <HeavyAtoms> | |
4848 39 | |
4849 | |
4850 > <Rings> | |
4851 3 | |
4852 | |
4853 > <AromaticRings> | |
4854 1 | |
4855 | |
4856 > <MolecularVolume> | |
4857 493.92 | |
4858 | |
4859 > <RotatableBonds> | |
4860 14 | |
4861 | |
4862 > <HydrogenBondDonors> | |
4863 2 | |
4864 | |
4865 > <HydrogenBondAcceptors> | |
4866 15 | |
4867 | |
4868 > <SLogP> | |
4869 1.95 | |
4870 | |
4871 > <SMR> | |
4872 135.60 | |
4873 | |
4874 > <TPSA> | |
4875 198.29 | |
4876 | |
4877 > <Fsp3Carbons> | |
4878 0.48 | |
4879 | |
4880 > <Sp3Carbons> | |
4881 11 | |
4882 | |
4883 > <MolecularComplexity> | |
4884 83 | |
4885 | |
4886 $$$$ | |
4887 Buparvaquone | |
4888 NPC 12051113412D | |
4889 | |
4890 24 26 0 0 0 0 999 V2000 | |
4891 11.1915 -8.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4892 11.6001 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4893 10.7829 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4894 11.9082 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4895 10.4748 -7.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4896 10.4703 -7.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4897 9.7536 -6.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4898 9.0414 -7.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4899 9.0459 -7.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4900 9.7626 -8.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4901 8.3247 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4902 7.6102 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4903 6.8957 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4904 6.1813 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4905 5.4668 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4906 4.7523 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4907 4.7523 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4908 5.4668 -8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4909 6.1813 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4910 6.8957 -8.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4911 7.6102 -7.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4912 8.3247 -8.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4913 6.8957 -9.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4914 6.8957 -5.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
4915 1 2 1 0 0 0 0 | |
4916 1 3 1 0 0 0 0 | |
4917 1 4 1 0 0 0 0 | |
4918 1 5 1 0 0 0 0 | |
4919 5 6 1 0 0 0 0 | |
4920 6 7 1 0 0 0 0 | |
4921 7 8 1 0 0 0 0 | |
4922 8 9 1 0 0 0 0 | |
4923 9 10 1 0 0 0 0 | |
4924 5 10 1 0 0 0 0 | |
4925 8 11 1 0 0 0 0 | |
4926 11 12 1 0 0 0 0 | |
4927 12 13 1 0 0 0 0 | |
4928 13 14 1 0 0 0 0 | |
4929 14 15 2 0 0 0 0 | |
4930 15 16 1 0 0 0 0 | |
4931 16 17 2 0 0 0 0 | |
4932 17 18 1 0 0 0 0 | |
4933 18 19 2 0 0 0 0 | |
4934 14 19 1 0 0 0 0 | |
4935 19 20 1 0 0 0 0 | |
4936 20 21 1 0 0 0 0 | |
4937 12 21 2 0 0 0 0 | |
4938 21 22 1 0 0 0 0 | |
4939 20 23 2 0 0 0 0 | |
4940 13 24 2 0 0 0 0 | |
4941 M END | |
4942 > <Name> | |
4943 Buparvaquone | |
4944 | |
4945 > <MolecularFormula> | |
4946 C21H26O3 | |
4947 | |
4948 > <MolecularWeight> | |
4949 326.43 | |
4950 | |
4951 > <ExactMass> | |
4952 326.1882 | |
4953 | |
4954 > <HeavyAtoms> | |
4955 24 | |
4956 | |
4957 > <Rings> | |
4958 3 | |
4959 | |
4960 > <AromaticRings> | |
4961 1 | |
4962 | |
4963 > <MolecularVolume> | |
4964 334.41 | |
4965 | |
4966 > <RotatableBonds> | |
4967 3 | |
4968 | |
4969 > <HydrogenBondDonors> | |
4970 1 | |
4971 | |
4972 > <HydrogenBondAcceptors> | |
4973 3 | |
4974 | |
4975 > <SLogP> | |
4976 5.12 | |
4977 | |
4978 > <SMR> | |
4979 94.28 | |
4980 | |
4981 > <TPSA> | |
4982 54.37 | |
4983 | |
4984 > <Fsp3Carbons> | |
4985 0.52 | |
4986 | |
4987 > <Sp3Carbons> | |
4988 11 | |
4989 | |
4990 > <MolecularComplexity> | |
4991 41 | |
4992 | |
4993 $$$$ | |
4994 Dexloxiglumide | |
4995 NPC 12051113412D | |
4996 | |
4997 30 30 0 0 0 0 999 V2000 | |
4998 -3.4868 -3.5034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
4999 -2.7728 -3.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5000 -2.0545 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5001 -1.3409 -3.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5002 -1.3451 -2.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5003 -2.0688 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5004 -2.7794 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5005 -2.0628 -4.3219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
5006 -0.6389 -1.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5007 0.0794 -2.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5008 0.7892 -1.8207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5009 1.5075 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5010 2.2173 -1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5011 2.9356 -2.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5012 3.6455 -1.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5013 -0.6431 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5014 0.7850 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5015 0.0668 -0.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5016 1.4991 -0.5805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5017 2.2131 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5018 2.9272 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5019 3.6413 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5020 4.3553 -0.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5021 5.0694 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5022 1.4991 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5023 2.2131 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5024 2.2131 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5025 2.9272 1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5026 3.6413 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5027 2.9314 -3.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5028 14 15 1 0 0 0 0 | |
5029 3 4 1 0 0 0 0 | |
5030 9 16 2 0 0 0 0 | |
5031 3 8 1 0 0 0 0 | |
5032 11 17 1 6 0 0 0 | |
5033 17 18 2 0 0 0 0 | |
5034 5 9 1 0 0 0 0 | |
5035 17 19 1 0 0 0 0 | |
5036 4 5 2 0 0 0 0 | |
5037 19 20 1 0 0 0 0 | |
5038 9 10 1 0 0 0 0 | |
5039 20 21 1 0 0 0 0 | |
5040 2 3 2 0 0 0 0 | |
5041 21 22 1 0 0 0 0 | |
5042 10 11 1 0 0 0 0 | |
5043 22 23 1 0 0 0 0 | |
5044 5 6 1 0 0 0 0 | |
5045 23 24 1 0 0 0 0 | |
5046 11 12 1 0 0 0 0 | |
5047 19 25 1 0 0 0 0 | |
5048 1 2 1 0 0 0 0 | |
5049 25 26 1 0 0 0 0 | |
5050 12 13 1 0 0 0 0 | |
5051 26 27 1 0 0 0 0 | |
5052 6 7 2 0 0 0 0 | |
5053 27 28 1 0 0 0 0 | |
5054 13 14 1 0 0 0 0 | |
5055 28 29 1 0 0 0 0 | |
5056 7 2 1 0 0 0 0 | |
5057 14 30 2 0 0 0 0 | |
5058 M END | |
5059 > <Name> | |
5060 Dexloxiglumide | |
5061 | |
5062 > <MolecularFormula> | |
5063 C21H30Cl2N2O5 | |
5064 | |
5065 > <MolecularWeight> | |
5066 461.38 | |
5067 | |
5068 > <ExactMass> | |
5069 460.1532 | |
5070 | |
5071 > <HeavyAtoms> | |
5072 30 | |
5073 | |
5074 > <Rings> | |
5075 1 | |
5076 | |
5077 > <AromaticRings> | |
5078 1 | |
5079 | |
5080 > <MolecularVolume> | |
5081 429.13 | |
5082 | |
5083 > <RotatableBonds> | |
5084 14 | |
5085 | |
5086 > <HydrogenBondDonors> | |
5087 2 | |
5088 | |
5089 > <HydrogenBondAcceptors> | |
5090 7 | |
5091 | |
5092 > <SLogP> | |
5093 5.15 | |
5094 | |
5095 > <SMR> | |
5096 119.17 | |
5097 | |
5098 > <TPSA> | |
5099 95.94 | |
5100 | |
5101 > <Fsp3Carbons> | |
5102 0.57 | |
5103 | |
5104 > <Sp3Carbons> | |
5105 12 | |
5106 | |
5107 > <MolecularComplexity> | |
5108 60 | |
5109 | |
5110 $$$$ | |
5111 Alcuronium | |
5112 NPC 12051113412D | |
5113 | |
5114 56 66 0 0 1 0 999 V2000 | |
5115 -0.1604 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5116 -0.7437 2.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5117 -2.1521 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5118 -1.5687 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5119 -0.7437 0.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5120 -0.1604 1.1187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5121 -0.3693 -0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5122 0.5747 0.7442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5123 0.4884 2.3920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5124 1.2666 1.1935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5125 1.2234 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5126 -3.5810 1.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5127 -3.5810 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5128 -2.8666 0.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5129 -2.6950 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5130 -2.1521 1.9437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5131 -1.5687 2.5271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5132 -2.0239 4.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5133 -2.8444 4.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5134 -3.1799 3.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5135 -1.8746 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5136 -1.5390 4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5137 -0.6649 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5138 -0.1457 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5139 0.6692 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5140 0.9648 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5141 0.4456 -0.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5142 -3.0381 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5143 -3.8586 3.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5144 -4.1942 2.4958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
5145 -2.8666 2.3563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5146 0.7881 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5147 1.6120 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5148 1.9077 0.6742 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
5149 -3.9806 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5150 -3.9806 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5151 1.6942 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5152 1.6942 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5153 2.3002 2.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5154 2.1184 3.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5155 2.6811 4.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5156 2.7316 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5157 3.1061 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5158 3.9299 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5159 -4.6059 0.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5160 -4.4524 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5161 -5.0330 -0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5162 -5.0166 2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5163 -5.3718 3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5164 -6.1942 3.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5165 0.4884 2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5166 0.7025 1.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5167 -2.8666 0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5168 -3.0753 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5169 -1.6464 1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5170 -0.6661 1.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5171 1 2 2 0 0 0 0 | |
5172 2 17 1 0 0 0 0 | |
5173 3 4 2 0 0 0 0 | |
5174 4 5 1 0 0 0 0 | |
5175 5 7 1 0 0 0 0 | |
5176 6 5 1 0 0 0 0 | |
5177 27 8 1 0 0 0 0 | |
5178 6 8 1 0 0 0 0 | |
5179 1 6 1 0 0 0 0 | |
5180 9 1 1 0 0 0 0 | |
5181 11 9 1 0 0 0 0 | |
5182 10 11 1 0 0 0 0 | |
5183 14 3 1 0 0 0 0 | |
5184 3 16 1 0 0 0 0 | |
5185 12 13 1 0 0 0 0 | |
5186 13 14 1 0 0 0 0 | |
5187 15 31 1 0 0 0 0 | |
5188 21 17 1 0 0 0 0 | |
5189 31 16 1 0 0 0 0 | |
5190 16 17 1 0 0 0 0 | |
5191 20 15 1 0 0 0 0 | |
5192 18 19 1 0 0 0 0 | |
5193 18 22 2 0 0 0 0 | |
5194 19 20 2 0 0 0 0 | |
5195 21 22 1 0 0 0 0 | |
5196 15 21 2 0 0 0 0 | |
5197 7 23 1 0 0 0 0 | |
5198 23 24 2 0 0 0 0 | |
5199 24 25 1 0 0 0 0 | |
5200 25 26 2 0 0 0 0 | |
5201 26 27 1 0 0 0 0 | |
5202 7 27 2 0 0 0 0 | |
5203 30 12 1 0 0 0 0 | |
5204 28 29 1 0 0 0 0 | |
5205 29 30 1 0 0 0 0 | |
5206 12 31 1 0 0 0 0 | |
5207 10 34 1 0 0 0 0 | |
5208 10 8 1 0 0 0 0 | |
5209 32 33 1 0 0 0 0 | |
5210 33 34 1 0 0 0 0 | |
5211 30 35 1 0 0 0 0 | |
5212 35 36 1 0 0 0 0 | |
5213 36 14 1 0 0 0 0 | |
5214 34 37 1 0 0 0 0 | |
5215 37 38 1 0 0 0 0 | |
5216 9 38 1 0 0 0 0 | |
5217 38 39 2 0 0 0 0 | |
5218 39 40 1 0 0 0 0 | |
5219 40 41 1 0 0 0 0 | |
5220 34 42 1 0 0 0 0 | |
5221 42 43 1 0 0 0 0 | |
5222 43 44 2 0 0 0 0 | |
5223 36 45 2 0 0 0 0 | |
5224 45 46 1 0 0 0 0 | |
5225 46 47 1 0 0 0 0 | |
5226 30 48 1 0 0 0 0 | |
5227 48 49 1 0 0 0 0 | |
5228 49 50 2 0 0 0 0 | |
5229 31 28 1 6 0 0 0 | |
5230 8 32 1 6 0 0 0 | |
5231 9 51 1 1 0 0 0 | |
5232 10 52 1 1 0 0 0 | |
5233 14 53 1 1 0 0 0 | |
5234 12 54 1 1 0 0 0 | |
5235 16 55 1 6 0 0 0 | |
5236 6 56 1 6 0 0 0 | |
5237 M CHG 2 30 1 34 1 | |
5238 M END | |
5239 > <Name> | |
5240 Alcuronium | |
5241 | |
5242 > <MolecularFormula> | |
5243 C44H50N4O2+2 | |
5244 | |
5245 > <MolecularWeight> | |
5246 666.89 | |
5247 | |
5248 > <ExactMass> | |
5249 666.3934 | |
5250 | |
5251 > <HeavyAtoms> | |
5252 50 | |
5253 | |
5254 > <Rings> | |
5255 11 | |
5256 | |
5257 > <AromaticRings> | |
5258 2 | |
5259 | |
5260 > <MolecularVolume> | |
5261 644.54 | |
5262 | |
5263 > <RotatableBonds> | |
5264 6 | |
5265 | |
5266 > <HydrogenBondDonors> | |
5267 2 | |
5268 | |
5269 > <HydrogenBondAcceptors> | |
5270 6 | |
5271 | |
5272 > <SLogP> | |
5273 8.90 | |
5274 | |
5275 > <SMR> | |
5276 204.39 | |
5277 | |
5278 > <TPSA> | |
5279 46.94 | |
5280 | |
5281 > <Fsp3Carbons> | |
5282 0.45 | |
5283 | |
5284 > <Sp3Carbons> | |
5285 20 | |
5286 | |
5287 > <MolecularComplexity> | |
5288 56 | |
5289 | |
5290 $$$$ | |
5291 Allylestrenol | |
5292 NPC 12051113412D | |
5293 | |
5294 26 29 0 0 0 0 999 V2000 | |
5295 0.5147 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5296 0.5147 0.6293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5297 -0.1781 -0.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5298 1.2993 0.8843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5299 -0.1781 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5300 0.5147 1.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5301 -0.9001 -0.1683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5302 -0.1781 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5303 2.2749 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5304 1.2993 1.7558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5305 -0.9001 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5306 -1.6196 -0.5805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5307 -0.9001 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5308 -1.6196 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5309 -2.3270 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5310 -2.3270 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5311 -3.0416 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5312 -3.0416 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5313 -1.6196 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5314 -0.1781 0.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5315 -0.9001 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5316 0.5147 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5317 1.2993 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5318 1.7842 0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5319 2.6874 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5320 3.5124 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5321 1 3 1 0 0 0 0 | |
5322 2 5 1 0 0 0 0 | |
5323 2 6 1 1 0 0 0 | |
5324 3 7 1 0 0 0 0 | |
5325 3 8 1 0 0 0 0 | |
5326 4 9 1 6 0 0 0 | |
5327 4 10 1 1 0 0 0 | |
5328 5 11 1 0 0 0 0 | |
5329 7 12 1 0 0 0 0 | |
5330 8 13 1 0 0 0 0 | |
5331 12 14 1 0 0 0 0 | |
5332 12 15 1 0 0 0 0 | |
5333 14 16 2 0 0 0 0 | |
5334 15 17 1 0 0 0 0 | |
5335 16 18 1 0 0 0 0 | |
5336 7 11 1 0 0 0 0 | |
5337 13 14 1 0 0 0 0 | |
5338 17 18 1 0 0 0 0 | |
5339 12 19 1 1 0 0 0 | |
5340 3 20 1 1 0 0 0 | |
5341 7 21 1 6 0 0 0 | |
5342 1 22 1 6 0 0 0 | |
5343 4 2 1 0 0 0 0 | |
5344 2 1 1 0 0 0 0 | |
5345 1 23 1 0 0 0 0 | |
5346 23 24 1 0 0 0 0 | |
5347 4 24 1 0 0 0 0 | |
5348 9 25 1 0 0 0 0 | |
5349 25 26 2 0 0 0 0 | |
5350 M END | |
5351 > <Name> | |
5352 Allylestrenol | |
5353 | |
5354 > <MolecularFormula> | |
5355 C21H32O | |
5356 | |
5357 > <MolecularWeight> | |
5358 300.48 | |
5359 | |
5360 > <ExactMass> | |
5361 300.2453 | |
5362 | |
5363 > <HeavyAtoms> | |
5364 22 | |
5365 | |
5366 > <Rings> | |
5367 4 | |
5368 | |
5369 > <AromaticRings> | |
5370 0 | |
5371 | |
5372 > <MolecularVolume> | |
5373 325.93 | |
5374 | |
5375 > <RotatableBonds> | |
5376 2 | |
5377 | |
5378 > <HydrogenBondDonors> | |
5379 1 | |
5380 | |
5381 > <HydrogenBondAcceptors> | |
5382 1 | |
5383 | |
5384 > <SLogP> | |
5385 5.54 | |
5386 | |
5387 > <SMR> | |
5388 91.98 | |
5389 | |
5390 > <TPSA> | |
5391 20.23 | |
5392 | |
5393 > <Fsp3Carbons> | |
5394 0.81 | |
5395 | |
5396 > <Sp3Carbons> | |
5397 17 | |
5398 | |
5399 > <MolecularComplexity> | |
5400 40 | |
5401 | |
5402 $$$$ | |
5403 Tiprostanide | |
5404 NPC 12051113412D | |
5405 | |
5406 41 43 0 0 0 0 999 V2000 | |
5407 1.4322 -5.8203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
5408 2.1461 -5.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5409 2.8601 -5.8162 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | |
5410 3.5741 -5.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5411 4.2881 -5.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5412 5.0020 -5.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5413 5.7160 -5.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5414 6.4300 -5.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5415 -0.0702 -5.6532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5416 0.7190 -5.4071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5417 0.7307 -4.5803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5418 -0.0548 -4.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5419 -0.5457 -4.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5420 1.4447 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5421 2.1587 -4.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5422 2.8726 -4.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5423 3.5866 -4.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5424 4.3006 -4.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5425 5.0146 -4.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5426 5.7285 -4.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5427 6.4425 -4.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5428 7.1565 -4.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5429 -0.3021 -3.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5430 -0.4885 -6.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5431 2.2171 -6.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5432 3.4446 -6.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5433 5.7267 -3.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5434 7.8710 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5435 8.5845 -4.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5436 8.5840 -3.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5437 7.8640 -2.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5438 7.1534 -3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5439 9.2942 -2.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5440 10.0082 -3.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5441 10.7222 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5442 10.0100 -4.1461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5443 11.4404 -3.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5444 12.1538 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5445 12.1496 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5446 11.4260 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5447 10.7155 -2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5448 20 21 1 0 0 0 0 | |
5449 1 2 1 0 0 0 0 | |
5450 21 22 1 0 0 0 0 | |
5451 10 11 1 0 0 0 0 | |
5452 12 23 2 0 0 0 0 | |
5453 11 12 1 0 0 0 0 | |
5454 9 24 1 6 0 0 0 | |
5455 10 1 1 1 0 0 0 | |
5456 12 13 1 0 0 0 0 | |
5457 3 25 1 4 0 0 0 | |
5458 13 9 1 0 0 0 0 | |
5459 3 26 1 4 0 0 0 | |
5460 6 7 1 0 0 0 0 | |
5461 20 27 2 0 0 0 0 | |
5462 11 14 1 6 0 0 0 | |
5463 22 28 2 0 0 0 0 | |
5464 3 4 1 0 0 0 0 | |
5465 28 29 1 0 0 0 0 | |
5466 14 15 1 0 0 0 0 | |
5467 29 30 2 0 0 0 0 | |
5468 7 8 1 0 0 0 0 | |
5469 30 31 1 0 0 0 0 | |
5470 15 16 1 0 0 0 0 | |
5471 31 32 2 0 0 0 0 | |
5472 32 22 1 0 0 0 0 | |
5473 9 10 1 0 0 0 0 | |
5474 30 33 1 0 0 0 0 | |
5475 16 17 1 0 0 0 0 | |
5476 33 34 1 0 0 0 0 | |
5477 34 35 1 0 0 0 0 | |
5478 17 18 1 0 0 0 0 | |
5479 34 36 2 0 0 0 0 | |
5480 4 5 1 0 0 0 0 | |
5481 35 37 2 0 0 0 0 | |
5482 18 19 1 0 0 0 0 | |
5483 37 38 1 0 0 0 0 | |
5484 2 3 1 0 0 0 0 | |
5485 38 39 2 0 0 0 0 | |
5486 19 20 1 0 0 0 0 | |
5487 39 40 1 0 0 0 0 | |
5488 5 6 1 0 0 0 0 | |
5489 40 41 2 0 0 0 0 | |
5490 41 35 1 0 0 0 0 | |
5491 M END | |
5492 > <Name> | |
5493 Tiprostanide | |
5494 | |
5495 > <MolecularFormula> | |
5496 C33H45NO6S | |
5497 | |
5498 > <MolecularWeight> | |
5499 583.78 | |
5500 | |
5501 > <ExactMass> | |
5502 583.2968 | |
5503 | |
5504 > <HeavyAtoms> | |
5505 41 | |
5506 | |
5507 > <Rings> | |
5508 3 | |
5509 | |
5510 > <AromaticRings> | |
5511 2 | |
5512 | |
5513 > <MolecularVolume> | |
5514 579.07 | |
5515 | |
5516 > <RotatableBonds> | |
5517 18 | |
5518 | |
5519 > <HydrogenBondDonors> | |
5520 3 | |
5521 | |
5522 > <HydrogenBondAcceptors> | |
5523 7 | |
5524 | |
5525 > <SLogP> | |
5526 7.71 | |
5527 | |
5528 > <SMR> | |
5529 166.33 | |
5530 | |
5531 > <TPSA> | |
5532 112.93 | |
5533 | |
5534 > <Fsp3Carbons> | |
5535 0.55 | |
5536 | |
5537 > <Sp3Carbons> | |
5538 18 | |
5539 | |
5540 > <MolecularComplexity> | |
5541 63 | |
5542 | |
5543 $$$$ | |
5544 Oxitropium | |
5545 NPC 12051113412D | |
5546 | |
5547 24 27 0 0 1 0 999 V2000 | |
5548 0.3051 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5549 0.8111 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5550 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
5551 -0.3203 -0.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5552 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5553 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5554 2.1275 -1.3591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5555 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5556 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5557 0.1197 -1.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5558 0.8432 -2.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5559 0.8248 -1.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5560 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5561 2.1261 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5562 1.3011 -2.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5563 2.5379 -3.5029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5564 3.3629 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5565 3.7747 -4.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5566 2.1247 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5567 2.5365 -4.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5568 2.1233 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5569 1.2983 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5570 0.8865 -4.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5571 1.2997 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5572 1 2 1 0 0 0 0 | |
5573 2 3 1 0 0 0 0 | |
5574 3 4 1 0 0 0 0 | |
5575 3 5 1 0 0 0 0 | |
5576 5 6 1 1 0 0 0 | |
5577 6 7 1 0 0 0 0 | |
5578 7 8 1 0 0 0 0 | |
5579 9 8 1 6 0 0 0 | |
5580 3 9 1 0 0 0 0 | |
5581 9 10 1 0 0 0 0 | |
5582 10 11 1 6 0 0 0 | |
5583 12 11 1 6 0 0 0 | |
5584 5 12 1 0 0 0 0 | |
5585 10 12 1 0 0 0 0 | |
5586 7 13 1 6 0 0 0 | |
5587 13 14 1 0 0 0 0 | |
5588 14 15 2 0 0 0 0 | |
5589 14 16 1 0 0 0 0 | |
5590 16 17 1 0 0 0 0 | |
5591 17 18 1 0 0 0 0 | |
5592 16 19 1 6 0 0 0 | |
5593 19 20 2 0 0 0 0 | |
5594 20 21 1 0 0 0 0 | |
5595 21 22 2 0 0 0 0 | |
5596 22 23 1 0 0 0 0 | |
5597 23 24 2 0 0 0 0 | |
5598 19 24 1 0 0 0 0 | |
5599 M CHG 1 3 1 | |
5600 M END | |
5601 > <Name> | |
5602 Oxitropium | |
5603 | |
5604 > <MolecularFormula> | |
5605 C19H26NO4+ | |
5606 | |
5607 > <MolecularWeight> | |
5608 332.41 | |
5609 | |
5610 > <ExactMass> | |
5611 332.1862 | |
5612 | |
5613 > <HeavyAtoms> | |
5614 24 | |
5615 | |
5616 > <Rings> | |
5617 4 | |
5618 | |
5619 > <AromaticRings> | |
5620 1 | |
5621 | |
5622 > <MolecularVolume> | |
5623 313.84 | |
5624 | |
5625 > <RotatableBonds> | |
5626 6 | |
5627 | |
5628 > <HydrogenBondDonors> | |
5629 1 | |
5630 | |
5631 > <HydrogenBondAcceptors> | |
5632 5 | |
5633 | |
5634 > <SLogP> | |
5635 3.45 | |
5636 | |
5637 > <SMR> | |
5638 91.89 | |
5639 | |
5640 > <TPSA> | |
5641 59.06 | |
5642 | |
5643 > <Fsp3Carbons> | |
5644 0.63 | |
5645 | |
5646 > <Sp3Carbons> | |
5647 12 | |
5648 | |
5649 > <MolecularComplexity> | |
5650 69 | |
5651 | |
5652 $$$$ | |
5653 Buprenorphine | |
5654 NPC 12051113412D | |
5655 | |
5656 37 43 0 0 0 0 999 V2000 | |
5657 6.4571 -11.0987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5658 6.8731 -10.3889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5659 6.8541 -11.8057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5660 5.6113 -11.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5661 6.0138 -10.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5662 6.4299 -9.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5663 7.6918 -10.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5664 7.4415 -10.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5665 7.6836 -11.8057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5666 6.0845 -12.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5667 5.2387 -11.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5668 5.2333 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5669 5.8289 -8.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5670 7.0881 -8.7925 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
5671 5.6032 -9.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5672 8.0970 -11.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5673 7.2892 -11.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5674 7.3545 -12.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5675 4.3984 -11.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5676 4.3712 -10.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5677 7.7325 -8.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5678 8.6789 -11.4821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5679 7.8658 -12.7956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5680 3.9551 -11.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5681 4.0422 -12.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5682 8.5702 -8.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5683 8.9944 -10.7941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5684 9.3887 -11.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5685 8.3798 -12.2436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5686 9.2310 -8.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5687 9.4540 -8.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5688 8.5756 -10.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5689 9.3397 -10.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5690 9.6117 -10.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5691 7.0309 -12.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5692 7.1886 -9.7063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5693 8.3009 -10.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5694 1 2 1 0 0 0 0 | |
5695 1 3 1 0 0 0 0 | |
5696 1 4 1 0 0 0 0 | |
5697 1 5 1 1 0 0 0 | |
5698 2 6 1 0 0 0 0 | |
5699 2 7 1 0 0 0 0 | |
5700 2 8 1 6 0 0 0 | |
5701 3 9 1 0 0 0 0 | |
5702 3 10 1 6 0 0 0 | |
5703 4 11 1 0 0 0 0 | |
5704 4 12 2 0 0 0 0 | |
5705 5 13 1 0 0 0 0 | |
5706 6 14 1 1 0 0 0 | |
5707 6 15 1 0 0 0 0 | |
5708 7 16 1 0 0 0 0 | |
5709 8 17 1 0 0 0 0 | |
5710 9 18 1 1 0 0 0 | |
5711 11 19 2 0 0 0 0 | |
5712 12 20 1 0 0 0 0 | |
5713 14 21 1 0 0 0 0 | |
5714 22 16 1 6 0 0 0 | |
5715 18 23 1 0 0 0 0 | |
5716 19 24 1 0 0 0 0 | |
5717 19 25 1 0 0 0 0 | |
5718 21 26 1 0 0 0 0 | |
5719 22 27 1 1 0 0 0 | |
5720 22 28 1 6 0 0 0 | |
5721 22 29 1 1 0 0 0 | |
5722 26 30 1 0 0 0 0 | |
5723 26 31 1 0 0 0 0 | |
5724 27 32 1 0 0 0 0 | |
5725 27 33 1 0 0 0 0 | |
5726 27 34 1 0 0 0 0 | |
5727 9 16 1 0 0 0 0 | |
5728 9 17 1 6 0 0 0 | |
5729 10 11 1 0 0 0 0 | |
5730 12 15 1 0 0 0 0 | |
5731 14 13 1 1 0 0 0 | |
5732 20 24 2 0 0 0 0 | |
5733 30 31 1 0 0 0 0 | |
5734 3 35 1 1 0 0 0 | |
5735 6 36 1 6 0 0 0 | |
5736 16 37 1 1 0 0 0 | |
5737 M END | |
5738 > <Name> | |
5739 Buprenorphine | |
5740 | |
5741 > <MolecularFormula> | |
5742 C29H41NO4 | |
5743 | |
5744 > <MolecularWeight> | |
5745 467.64 | |
5746 | |
5747 > <ExactMass> | |
5748 467.3036 | |
5749 | |
5750 > <HeavyAtoms> | |
5751 34 | |
5752 | |
5753 > <Rings> | |
5754 8 | |
5755 | |
5756 > <AromaticRings> | |
5757 1 | |
5758 | |
5759 > <MolecularVolume> | |
5760 447.28 | |
5761 | |
5762 > <RotatableBonds> | |
5763 5 | |
5764 | |
5765 > <HydrogenBondDonors> | |
5766 2 | |
5767 | |
5768 > <HydrogenBondAcceptors> | |
5769 5 | |
5770 | |
5771 > <SLogP> | |
5772 6.13 | |
5773 | |
5774 > <SMR> | |
5775 133.23 | |
5776 | |
5777 > <TPSA> | |
5778 64.23 | |
5779 | |
5780 > <Fsp3Carbons> | |
5781 0.79 | |
5782 | |
5783 > <Sp3Carbons> | |
5784 23 | |
5785 | |
5786 > <MolecularComplexity> | |
5787 65 | |
5788 | |
5789 $$$$ | |
5790 Stenbolone | |
5791 NPC 12051113412D | |
5792 | |
5793 26 29 0 0 1 0 999 V2000 | |
5794 1.6632 -0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5795 2.3729 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5796 3.1549 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5797 3.9195 -0.5357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5798 3.9258 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5799 3.9129 -1.3950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5800 3.9154 -2.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5801 4.6571 -1.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5802 5.3979 -1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5803 5.3847 -0.5300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
5804 5.3156 0.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5805 6.0991 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5806 6.1532 -0.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5807 6.8797 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5808 7.3612 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5809 6.8797 0.9589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5810 7.1360 1.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5811 6.0991 0.7074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5812 6.0991 1.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5813 5.3847 1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5814 4.6702 0.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5815 4.6702 -0.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5816 4.6615 -0.8855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
5817 3.1412 -1.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5818 2.3659 -1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5819 1.6500 -1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5820 1 2 1 0 0 0 0 | |
5821 2 3 2 0 0 0 0 | |
5822 3 4 1 0 0 0 0 | |
5823 4 5 1 1 0 0 0 | |
5824 4 6 1 0 0 0 0 | |
5825 6 7 1 6 0 0 0 | |
5826 6 8 1 0 0 0 0 | |
5827 8 9 1 0 0 0 0 | |
5828 9 10 1 0 0 0 0 | |
5829 10 11 1 1 0 0 0 | |
5830 10 12 1 0 0 0 0 | |
5831 12 13 1 6 0 0 0 | |
5832 12 14 1 0 0 0 0 | |
5833 14 15 1 0 0 0 0 | |
5834 15 16 1 0 0 0 0 | |
5835 16 17 1 1 0 0 0 | |
5836 16 18 1 0 0 0 0 | |
5837 12 18 1 0 0 0 0 | |
5838 18 19 1 1 0 0 0 | |
5839 18 20 1 0 0 0 0 | |
5840 20 21 1 0 0 0 0 | |
5841 21 22 1 0 0 0 0 | |
5842 22 23 1 6 0 0 0 | |
5843 4 22 1 0 0 0 0 | |
5844 10 22 1 0 0 0 0 | |
5845 6 24 1 0 0 0 0 | |
5846 24 25 1 0 0 0 0 | |
5847 2 25 1 0 0 0 0 | |
5848 25 26 2 0 0 0 0 | |
5849 M END | |
5850 > <Name> | |
5851 Stenbolone | |
5852 | |
5853 > <MolecularFormula> | |
5854 C20H30O2 | |
5855 | |
5856 > <MolecularWeight> | |
5857 302.45 | |
5858 | |
5859 > <ExactMass> | |
5860 302.2246 | |
5861 | |
5862 > <HeavyAtoms> | |
5863 22 | |
5864 | |
5865 > <Rings> | |
5866 4 | |
5867 | |
5868 > <AromaticRings> | |
5869 0 | |
5870 | |
5871 > <MolecularVolume> | |
5872 317.42 | |
5873 | |
5874 > <RotatableBonds> | |
5875 0 | |
5876 | |
5877 > <HydrogenBondDonors> | |
5878 1 | |
5879 | |
5880 > <HydrogenBondAcceptors> | |
5881 2 | |
5882 | |
5883 > <SLogP> | |
5884 4.41 | |
5885 | |
5886 > <SMR> | |
5887 87.78 | |
5888 | |
5889 > <TPSA> | |
5890 37.30 | |
5891 | |
5892 > <Fsp3Carbons> | |
5893 0.85 | |
5894 | |
5895 > <Sp3Carbons> | |
5896 17 | |
5897 | |
5898 > <MolecularComplexity> | |
5899 40 | |
5900 | |
5901 $$$$ | |
5902 Moctamide | |
5903 NPC 12051113412D | |
5904 | |
5905 35 36 0 0 0 0 999 V2000 | |
5906 -2.5387 -6.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5907 -1.8247 -6.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5908 -1.1065 -6.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5909 -0.3930 -6.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5910 -0.3972 -7.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5911 -1.1208 -8.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5912 -1.8313 -7.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5913 0.3131 -8.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5914 1.0271 -7.8245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
5915 1.7411 -8.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
5916 2.4551 -7.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5917 3.1691 -8.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5918 3.8830 -7.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5919 4.5970 -8.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5920 5.3110 -7.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5921 6.0250 -8.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5922 6.7389 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5923 7.4529 -8.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5924 1.0229 -6.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5925 0.3025 -6.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5926 0.2980 -5.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5927 1.0124 -5.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5928 1.7329 -5.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5929 1.7339 -6.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5930 2.4509 -7.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
5931 8.1669 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5932 8.9936 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5933 9.7076 -8.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5934 10.4216 -7.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5935 11.2483 -7.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5936 11.9622 -8.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5937 12.6762 -7.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5938 13.3902 -8.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5939 14.1042 -7.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5940 14.8181 -8.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5941 17 18 1 0 0 0 0 | |
5942 8 9 1 0 0 0 0 | |
5943 9 19 1 1 0 0 0 | |
5944 4 5 2 0 0 0 0 | |
5945 19 20 2 0 0 0 0 | |
5946 9 10 1 0 0 0 0 | |
5947 20 21 1 0 0 0 0 | |
5948 2 3 2 0 0 0 0 | |
5949 21 22 2 0 0 0 0 | |
5950 10 11 1 0 0 0 0 | |
5951 22 23 1 0 0 0 0 | |
5952 5 6 1 0 0 0 0 | |
5953 23 24 2 0 0 0 0 | |
5954 24 19 1 0 0 0 0 | |
5955 11 12 1 0 0 0 0 | |
5956 11 25 2 0 0 0 0 | |
5957 1 2 1 0 0 0 0 | |
5958 18 26 1 0 0 0 0 | |
5959 12 13 1 0 0 0 0 | |
5960 26 27 2 0 0 0 0 | |
5961 6 7 2 0 0 0 0 | |
5962 27 28 1 0 0 0 0 | |
5963 13 14 1 0 0 0 0 | |
5964 28 29 1 0 0 0 0 | |
5965 7 2 1 0 0 0 0 | |
5966 29 30 2 0 0 0 0 | |
5967 14 15 1 0 0 0 0 | |
5968 30 31 1 0 0 0 0 | |
5969 3 4 1 0 0 0 0 | |
5970 31 32 1 0 0 0 0 | |
5971 15 16 1 0 0 0 0 | |
5972 32 33 1 0 0 0 0 | |
5973 5 8 1 0 0 0 0 | |
5974 33 34 1 0 0 0 0 | |
5975 16 17 1 0 0 0 0 | |
5976 34 35 1 0 0 0 0 | |
5977 M END | |
5978 > <Name> | |
5979 Moctamide | |
5980 | |
5981 > <MolecularFormula> | |
5982 C33H47NO | |
5983 | |
5984 > <MolecularWeight> | |
5985 473.73 | |
5986 | |
5987 > <ExactMass> | |
5988 473.3658 | |
5989 | |
5990 > <HeavyAtoms> | |
5991 35 | |
5992 | |
5993 > <Rings> | |
5994 2 | |
5995 | |
5996 > <AromaticRings> | |
5997 2 | |
5998 | |
5999 > <MolecularVolume> | |
6000 528.97 | |
6001 | |
6002 > <RotatableBonds> | |
6003 18 | |
6004 | |
6005 > <HydrogenBondDonors> | |
6006 1 | |
6007 | |
6008 > <HydrogenBondAcceptors> | |
6009 2 | |
6010 | |
6011 > <SLogP> | |
6012 9.21 | |
6013 | |
6014 > <SMR> | |
6015 151.57 | |
6016 | |
6017 > <TPSA> | |
6018 29.10 | |
6019 | |
6020 > <Fsp3Carbons> | |
6021 0.48 | |
6022 | |
6023 > <Sp3Carbons> | |
6024 16 | |
6025 | |
6026 > <MolecularComplexity> | |
6027 45 | |
6028 | |
6029 $$$$ | |
6030 Niguldipine | |
6031 NPC 12051113412D | |
6032 | |
6033 45 49 0 0 0 0 999 V2000 | |
6034 -4.9931 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6035 -4.2840 -1.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6036 -4.2945 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6037 -5.0142 -0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6038 -3.5854 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6039 -3.5959 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6040 -4.3156 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6041 -2.8868 1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6042 -2.1671 0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6043 -1.4580 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6044 -2.1566 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6045 -2.8657 -0.4108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6046 -2.8551 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6047 -2.1354 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6048 -2.1249 -2.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6049 -2.8340 -2.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6050 -3.5537 -2.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6051 -3.5643 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6052 -4.2629 -2.9039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
6053 -4.9825 -2.5005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
6054 -4.2523 -3.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6055 -1.4369 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6056 -1.4263 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6057 -0.7277 0.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6058 -0.0080 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6059 0.7011 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6060 1.4208 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6061 2.1299 0.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6062 2.1194 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6063 2.8285 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6064 3.5482 0.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6065 3.5587 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6066 2.8496 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6067 4.3715 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6068 4.8286 1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6069 5.6519 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6070 6.0182 0.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6071 5.5611 0.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6072 4.7378 0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6073 3.8954 1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6074 3.4209 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6075 3.7681 3.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6076 4.5898 3.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6077 5.0643 2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6078 4.7171 1.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6079 1 2 1 0 0 0 0 | |
6080 2 3 1 0 0 0 0 | |
6081 3 4 2 0 0 0 0 | |
6082 3 5 1 0 0 0 0 | |
6083 5 6 2 0 0 0 0 | |
6084 6 7 1 0 0 0 0 | |
6085 6 8 1 0 0 0 0 | |
6086 8 9 1 0 0 0 0 | |
6087 9 10 1 0 0 0 0 | |
6088 9 11 2 0 0 0 0 | |
6089 11 12 1 0 0 0 0 | |
6090 5 12 1 0 0 0 0 | |
6091 12 13 1 1 0 0 0 | |
6092 13 14 1 0 0 0 0 | |
6093 14 15 2 0 0 0 0 | |
6094 15 16 1 0 0 0 0 | |
6095 16 17 2 0 0 0 0 | |
6096 17 18 1 0 0 0 0 | |
6097 13 18 2 0 0 0 0 | |
6098 17 19 1 0 0 0 0 | |
6099 19 20 1 0 0 0 0 | |
6100 19 21 2 0 0 0 0 | |
6101 11 22 1 0 0 0 0 | |
6102 22 23 2 0 0 0 0 | |
6103 22 24 1 0 0 0 0 | |
6104 24 25 1 0 0 0 0 | |
6105 25 26 1 0 0 0 0 | |
6106 26 27 1 0 0 0 0 | |
6107 27 28 1 0 0 0 0 | |
6108 28 29 1 0 0 0 0 | |
6109 29 30 1 0 0 0 0 | |
6110 30 31 1 0 0 0 0 | |
6111 31 32 1 0 0 0 0 | |
6112 32 33 1 0 0 0 0 | |
6113 28 33 1 0 0 0 0 | |
6114 31 34 1 0 0 0 0 | |
6115 34 35 1 0 0 0 0 | |
6116 35 36 2 0 0 0 0 | |
6117 36 37 1 0 0 0 0 | |
6118 37 38 2 0 0 0 0 | |
6119 38 39 1 0 0 0 0 | |
6120 34 39 2 0 0 0 0 | |
6121 31 40 1 0 0 0 0 | |
6122 40 41 1 0 0 0 0 | |
6123 41 42 2 0 0 0 0 | |
6124 42 43 1 0 0 0 0 | |
6125 43 44 2 0 0 0 0 | |
6126 44 45 1 0 0 0 0 | |
6127 40 45 2 0 0 0 0 | |
6128 M CHG 2 19 1 20 -1 | |
6129 M END | |
6130 > <Name> | |
6131 Niguldipine | |
6132 | |
6133 > <MolecularFormula> | |
6134 C36H39N3O6 | |
6135 | |
6136 > <MolecularWeight> | |
6137 609.71 | |
6138 | |
6139 > <ExactMass> | |
6140 609.2839 | |
6141 | |
6142 > <HeavyAtoms> | |
6143 45 | |
6144 | |
6145 > <Rings> | |
6146 5 | |
6147 | |
6148 > <AromaticRings> | |
6149 3 | |
6150 | |
6151 > <MolecularVolume> | |
6152 585.64 | |
6153 | |
6154 > <RotatableBonds> | |
6155 12 | |
6156 | |
6157 > <HydrogenBondDonors> | |
6158 1 | |
6159 | |
6160 > <HydrogenBondAcceptors> | |
6161 9 | |
6162 | |
6163 > <SLogP> | |
6164 7.16 | |
6165 | |
6166 > <SMR> | |
6167 173.26 | |
6168 | |
6169 > <TPSA> | |
6170 111.01 | |
6171 | |
6172 > <Fsp3Carbons> | |
6173 0.33 | |
6174 | |
6175 > <Sp3Carbons> | |
6176 12 | |
6177 | |
6178 > <MolecularComplexity> | |
6179 67 | |
6180 | |
6181 $$$$ | |
6182 Nalfurafine | |
6183 NPC 12051113412D | |
6184 | |
6185 36 42 0 0 0 0 999 V2000 | |
6186 -1.2145 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6187 -1.6168 -3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6188 -1.1906 -4.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6189 -0.3621 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6190 -0.3904 -2.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6191 0.0403 -3.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6192 0.8220 -1.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6193 -0.0027 -1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6194 1.2528 -2.6222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6195 0.8564 -3.3418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6196 1.2790 -4.0410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6197 2.0998 -4.0268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
6198 2.4962 -3.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6199 2.0718 -2.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6200 0.4926 -4.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6201 1.2271 -1.2021 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
6202 2.0243 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6203 1.9326 -2.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6204 0.4257 -2.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6205 2.6839 -4.6081 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
6206 1.3717 -4.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
6207 1.4400 -0.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6208 2.2372 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6209 3.0362 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6210 2.8191 0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6211 -1.7823 -4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6212 2.6797 -5.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6213 3.3977 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6214 3.9820 -4.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6215 4.6957 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6216 5.4095 -4.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6217 5.4992 -5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6218 6.3057 -5.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6219 6.7191 -5.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6220 6.1678 -4.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6221 3.3934 -3.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6222 6 10 1 0 0 0 0 | |
6223 16 17 1 0 0 0 0 | |
6224 9 7 1 0 0 0 0 | |
6225 17 18 1 0 0 0 0 | |
6226 10 18 1 1 0 0 0 | |
6227 7 8 1 0 0 0 0 | |
6228 9 19 1 1 0 0 0 | |
6229 9 10 1 0 0 0 0 | |
6230 12 20 1 1 0 0 0 | |
6231 4 6 1 0 0 0 0 | |
6232 11 21 1 1 0 0 0 | |
6233 5 1 1 0 0 0 0 | |
6234 16 22 1 0 0 0 0 | |
6235 5 6 2 0 0 0 0 | |
6236 22 23 1 0 0 0 0 | |
6237 24 23 1 0 0 0 0 | |
6238 25 24 1 0 0 0 0 | |
6239 23 25 1 0 0 0 0 | |
6240 2 3 1 0 0 0 0 | |
6241 1 2 2 0 0 0 0 | |
6242 3 26 1 0 0 0 0 | |
6243 9 14 1 0 0 0 0 | |
6244 20 27 1 0 0 0 0 | |
6245 10 11 1 0 0 0 0 | |
6246 20 28 1 0 0 0 0 | |
6247 11 12 1 0 0 0 0 | |
6248 28 29 1 0 0 0 0 | |
6249 12 13 1 0 0 0 0 | |
6250 29 30 2 0 0 0 0 | |
6251 13 14 1 0 0 0 0 | |
6252 30 31 1 0 0 0 0 | |
6253 31 32 2 0 0 0 0 | |
6254 3 4 2 0 0 0 0 | |
6255 4 15 1 0 0 0 0 | |
6256 11 15 1 0 0 0 0 | |
6257 5 8 1 0 0 0 0 | |
6258 32 33 1 0 0 0 0 | |
6259 33 34 1 0 0 0 0 | |
6260 34 35 2 0 0 0 0 | |
6261 35 31 1 0 0 0 0 | |
6262 7 16 1 1 0 0 0 | |
6263 28 36 2 0 0 0 0 | |
6264 M END | |
6265 > <Name> | |
6266 Nalfurafine | |
6267 | |
6268 > <MolecularFormula> | |
6269 C28H32N2O5 | |
6270 | |
6271 > <MolecularWeight> | |
6272 476.56 | |
6273 | |
6274 > <ExactMass> | |
6275 476.2311 | |
6276 | |
6277 > <HeavyAtoms> | |
6278 35 | |
6279 | |
6280 > <Rings> | |
6281 7 | |
6282 | |
6283 > <AromaticRings> | |
6284 2 | |
6285 | |
6286 > <MolecularVolume> | |
6287 432.11 | |
6288 | |
6289 > <RotatableBonds> | |
6290 5 | |
6291 | |
6292 > <HydrogenBondDonors> | |
6293 2 | |
6294 | |
6295 > <HydrogenBondAcceptors> | |
6296 7 | |
6297 | |
6298 > <SLogP> | |
6299 4.80 | |
6300 | |
6301 > <SMR> | |
6302 132.12 | |
6303 | |
6304 > <TPSA> | |
6305 88.45 | |
6306 | |
6307 > <Fsp3Carbons> | |
6308 0.54 | |
6309 | |
6310 > <Sp3Carbons> | |
6311 15 | |
6312 | |
6313 > <MolecularComplexity> | |
6314 70 | |
6315 | |
6316 $$$$ | |
6317 Detorubicin | |
6318 NPC 12051113412D | |
6319 | |
6320 48 52 0 0 0 0 999 V2000 | |
6321 -3.8929 -4.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6322 -4.1367 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6323 -3.5760 -2.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6324 -3.8198 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6325 -4.6243 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6326 -5.1850 -2.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6327 -5.9894 -2.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6328 -3.2592 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6329 -3.5030 -0.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6330 -2.4547 -1.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6331 -1.8941 -0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6332 -1.0896 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6333 -0.8458 -1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6334 -0.5289 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6335 -1.3334 -0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6336 -0.5289 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6337 0.1855 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6338 0.1855 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6339 -0.5289 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6340 -0.5289 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6341 -1.2434 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6342 -1.2434 4.0419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6343 -1.9579 2.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6344 -2.6724 3.2169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6345 -1.9579 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6346 -2.6724 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6347 -1.2434 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6348 0.9000 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6349 0.9000 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6350 0.1855 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6351 1.6145 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6352 1.6145 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6353 2.3289 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6354 2.3289 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6355 1.6145 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6356 1.6145 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6357 3.0434 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6358 3.0434 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6359 3.7579 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6360 4.4724 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6361 4.4724 1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6362 3.7579 1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6363 5.1868 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6364 5.1868 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6365 4.4724 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6366 3.7579 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6367 3.0434 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6368 3.0434 -1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6369 1 2 1 0 0 0 0 | |
6370 2 3 1 0 0 0 0 | |
6371 3 4 1 0 0 0 0 | |
6372 4 5 1 0 0 0 0 | |
6373 5 6 1 0 0 0 0 | |
6374 6 7 1 0 0 0 0 | |
6375 4 8 1 0 0 0 0 | |
6376 8 9 2 0 0 0 0 | |
6377 8 10 1 0 0 0 0 | |
6378 10 11 1 0 0 0 0 | |
6379 11 12 1 0 0 0 0 | |
6380 12 13 2 0 0 0 0 | |
6381 12 14 1 0 0 0 0 | |
6382 14 15 1 0 0 0 0 | |
6383 14 16 1 0 0 0 0 | |
6384 16 17 1 0 0 0 0 | |
6385 17 18 1 0 0 0 0 | |
6386 18 19 1 0 0 0 0 | |
6387 19 20 1 0 0 0 0 | |
6388 20 21 1 0 0 0 0 | |
6389 21 22 1 0 0 0 0 | |
6390 21 23 1 0 0 0 0 | |
6391 23 24 1 0 0 0 0 | |
6392 23 25 1 0 0 0 0 | |
6393 25 26 1 0 0 0 0 | |
6394 25 27 1 0 0 0 0 | |
6395 19 27 1 0 0 0 0 | |
6396 17 28 1 0 0 0 0 | |
6397 28 29 2 0 0 0 0 | |
6398 29 30 1 0 0 0 0 | |
6399 14 30 1 0 0 0 0 | |
6400 29 31 1 0 0 0 0 | |
6401 31 32 2 0 0 0 0 | |
6402 31 33 1 0 0 0 0 | |
6403 33 34 2 0 0 0 0 | |
6404 34 35 1 0 0 0 0 | |
6405 28 35 1 0 0 0 0 | |
6406 35 36 2 0 0 0 0 | |
6407 34 37 1 0 0 0 0 | |
6408 37 38 1 0 0 0 0 | |
6409 37 39 2 0 0 0 0 | |
6410 39 40 1 0 0 0 0 | |
6411 40 41 1 0 0 0 0 | |
6412 41 42 1 0 0 0 0 | |
6413 40 43 2 0 0 0 0 | |
6414 43 44 1 0 0 0 0 | |
6415 44 45 2 0 0 0 0 | |
6416 45 46 1 0 0 0 0 | |
6417 39 46 1 0 0 0 0 | |
6418 46 47 2 0 0 0 0 | |
6419 33 47 1 0 0 0 0 | |
6420 47 48 1 0 0 0 0 | |
6421 M END | |
6422 > <Name> | |
6423 Detorubicin | |
6424 | |
6425 > <MolecularFormula> | |
6426 C33H39NO14 | |
6427 | |
6428 > <MolecularWeight> | |
6429 673.66 | |
6430 | |
6431 > <ExactMass> | |
6432 673.2371 | |
6433 | |
6434 > <HeavyAtoms> | |
6435 48 | |
6436 | |
6437 > <Rings> | |
6438 5 | |
6439 | |
6440 > <AromaticRings> | |
6441 1 | |
6442 | |
6443 > <MolecularVolume> | |
6444 614.42 | |
6445 | |
6446 > <RotatableBonds> | |
6447 12 | |
6448 | |
6449 > <HydrogenBondDonors> | |
6450 5 | |
6451 | |
6452 > <HydrogenBondAcceptors> | |
6453 15 | |
6454 | |
6455 > <SLogP> | |
6456 3.89 | |
6457 | |
6458 > <SMR> | |
6459 169.53 | |
6460 | |
6461 > <TPSA> | |
6462 232.67 | |
6463 | |
6464 > <Fsp3Carbons> | |
6465 0.52 | |
6466 | |
6467 > <Sp3Carbons> | |
6468 17 | |
6469 | |
6470 > <MolecularComplexity> | |
6471 65 | |
6472 | |
6473 $$$$ | |
6474 Ropizine | |
6475 NPC 12051113412D | |
6476 | |
6477 28 31 0 0 0 0 999 V2000 | |
6478 0.9876 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6479 0.9876 -1.6002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6480 1.6997 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6481 2.4117 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6482 2.4117 -0.7751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6483 1.6997 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6484 -2.5767 -2.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6485 -2.5779 -2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6486 -1.8630 -3.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6487 -1.1464 -2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6488 -1.1493 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6489 -1.8648 -1.6124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6490 -3.2961 -1.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6491 -0.4375 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6492 0.2750 -2.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6493 3.1211 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6494 3.1170 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6495 3.8337 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6496 3.8318 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6497 3.8280 1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6498 3.1108 2.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6499 2.3959 1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6500 2.4033 0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6501 3.8300 -1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6502 4.5417 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6503 5.2562 -1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6504 5.2545 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6505 4.5423 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6506 11 14 1 0 0 0 0 | |
6507 1 2 1 0 0 0 0 | |
6508 14 15 2 0 0 0 0 | |
6509 15 2 1 0 0 0 0 | |
6510 7 8 2 0 0 0 0 | |
6511 5 16 1 0 0 0 0 | |
6512 1 6 1 0 0 0 0 | |
6513 16 17 1 0 0 0 0 | |
6514 8 9 1 0 0 0 0 | |
6515 16 18 1 0 0 0 0 | |
6516 2 3 1 0 0 0 0 | |
6517 17 19 2 0 0 0 0 | |
6518 9 10 2 0 0 0 0 | |
6519 19 20 1 0 0 0 0 | |
6520 3 4 1 0 0 0 0 | |
6521 20 21 2 0 0 0 0 | |
6522 10 11 1 0 0 0 0 | |
6523 21 22 1 0 0 0 0 | |
6524 4 5 1 0 0 0 0 | |
6525 22 23 2 0 0 0 0 | |
6526 23 17 1 0 0 0 0 | |
6527 11 12 2 0 0 0 0 | |
6528 18 24 2 0 0 0 0 | |
6529 12 7 1 0 0 0 0 | |
6530 24 25 1 0 0 0 0 | |
6531 5 6 1 0 0 0 0 | |
6532 25 26 2 0 0 0 0 | |
6533 7 13 1 0 0 0 0 | |
6534 26 27 1 0 0 0 0 | |
6535 27 28 2 0 0 0 0 | |
6536 28 18 1 0 0 0 0 | |
6537 M END | |
6538 > <Name> | |
6539 Ropizine | |
6540 | |
6541 > <MolecularFormula> | |
6542 C24H26N4 | |
6543 | |
6544 > <MolecularWeight> | |
6545 370.49 | |
6546 | |
6547 > <ExactMass> | |
6548 370.2157 | |
6549 | |
6550 > <HeavyAtoms> | |
6551 28 | |
6552 | |
6553 > <Rings> | |
6554 4 | |
6555 | |
6556 > <AromaticRings> | |
6557 3 | |
6558 | |
6559 > <MolecularVolume> | |
6560 359.22 | |
6561 | |
6562 > <RotatableBonds> | |
6563 5 | |
6564 | |
6565 > <HydrogenBondDonors> | |
6566 0 | |
6567 | |
6568 > <HydrogenBondAcceptors> | |
6569 4 | |
6570 | |
6571 > <SLogP> | |
6572 5.27 | |
6573 | |
6574 > <SMR> | |
6575 116.40 | |
6576 | |
6577 > <TPSA> | |
6578 31.73 | |
6579 | |
6580 > <Fsp3Carbons> | |
6581 0.25 | |
6582 | |
6583 > <Sp3Carbons> | |
6584 6 | |
6585 | |
6586 > <MolecularComplexity> | |
6587 48 | |
6588 | |
6589 $$$$ | |
6590 Sildenafil | |
6591 NPC 12051113412D | |
6592 | |
6593 33 36 0 0 0 0 999 V2000 | |
6594 4.2577 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6595 4.0027 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6596 3.1958 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6597 2.9408 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6598 3.4258 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6599 2.9408 1.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6600 3.1958 1.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6601 2.1562 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6602 2.1562 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6603 1.4417 -0.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6604 0.7273 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6605 0.7273 0.8847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6606 1.4417 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6607 1.4417 2.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6608 0.0128 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6609 -0.7017 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6610 -1.4161 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6611 -1.4161 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6612 -0.7017 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6613 0.0128 -1.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6614 0.7273 -1.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6615 0.7273 -2.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6616 1.4417 -2.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6617 -2.1306 0.0597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
6618 -2.5431 -0.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6619 -1.7181 0.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6620 -2.8451 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6621 -2.8451 1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6622 -3.5596 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6623 -4.2740 1.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6624 -4.9885 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6625 -4.2740 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6626 -3.5596 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6627 1 2 1 0 0 0 0 | |
6628 2 3 1 0 0 0 0 | |
6629 3 4 1 0 0 0 0 | |
6630 4 5 2 0 0 0 0 | |
6631 5 6 1 0 0 0 0 | |
6632 6 7 1 0 0 0 0 | |
6633 6 8 1 0 0 0 0 | |
6634 8 9 2 0 0 0 0 | |
6635 4 9 1 0 0 0 0 | |
6636 9 10 1 0 0 0 0 | |
6637 10 11 1 0 0 0 0 | |
6638 11 12 2 0 0 0 0 | |
6639 12 13 1 0 0 0 0 | |
6640 8 13 1 0 0 0 0 | |
6641 13 14 2 0 0 0 0 | |
6642 11 15 1 0 0 0 0 | |
6643 15 16 1 0 0 0 0 | |
6644 16 17 2 0 0 0 0 | |
6645 17 18 1 0 0 0 0 | |
6646 18 19 2 0 0 0 0 | |
6647 19 20 1 0 0 0 0 | |
6648 15 20 2 0 0 0 0 | |
6649 20 21 1 0 0 0 0 | |
6650 21 22 1 0 0 0 0 | |
6651 22 23 1 0 0 0 0 | |
6652 17 24 1 0 0 0 0 | |
6653 24 25 2 0 0 0 0 | |
6654 24 26 2 0 0 0 0 | |
6655 24 27 1 0 0 0 0 | |
6656 27 28 1 0 0 0 0 | |
6657 28 29 1 0 0 0 0 | |
6658 29 30 1 0 0 0 0 | |
6659 30 31 1 0 0 0 0 | |
6660 30 32 1 0 0 0 0 | |
6661 32 33 1 0 0 0 0 | |
6662 27 33 1 0 0 0 0 | |
6663 M END | |
6664 > <Name> | |
6665 Sildenafil | |
6666 | |
6667 > <MolecularFormula> | |
6668 C22H30N6O4S | |
6669 | |
6670 > <MolecularWeight> | |
6671 474.58 | |
6672 | |
6673 > <ExactMass> | |
6674 474.2049 | |
6675 | |
6676 > <HeavyAtoms> | |
6677 33 | |
6678 | |
6679 > <Rings> | |
6680 4 | |
6681 | |
6682 > <AromaticRings> | |
6683 3 | |
6684 | |
6685 > <MolecularVolume> | |
6686 408.21 | |
6687 | |
6688 > <RotatableBonds> | |
6689 6 | |
6690 | |
6691 > <HydrogenBondDonors> | |
6692 1 | |
6693 | |
6694 > <HydrogenBondAcceptors> | |
6695 10 | |
6696 | |
6697 > <SLogP> | |
6698 4.86 | |
6699 | |
6700 > <SMR> | |
6701 128.52 | |
6702 | |
6703 > <TPSA> | |
6704 113.42 | |
6705 | |
6706 > <Fsp3Carbons> | |
6707 0.50 | |
6708 | |
6709 > <Sp3Carbons> | |
6710 11 | |
6711 | |
6712 > <MolecularComplexity> | |
6713 95 | |
6714 | |
6715 $$$$ | |
6716 Carumonam | |
6717 NPC 12051113412D | |
6718 | |
6719 30 31 0 0 1 0 999 V2000 | |
6720 2.3472 2.1676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6721 3.0617 1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6722 3.7762 2.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6723 3.0617 0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6724 3.7762 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6725 3.7762 -0.3074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6726 4.3595 -0.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
6727 5.1845 -0.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6728 5.5970 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6729 5.1845 0.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6730 6.4220 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6731 6.8345 0.5381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6732 6.4220 1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6733 5.5970 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6734 5.1845 1.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6735 5.5970 2.6815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6736 4.3595 1.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6737 6.8345 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6738 7.6550 -0.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6739 7.8265 -1.7840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
6740 7.1121 -2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6741 7.0258 -3.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6742 6.4990 -1.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6743 3.7762 -1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6744 3.7762 -2.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6745 3.1928 -0.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6746 2.3678 -0.8908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
6747 1.5428 -0.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6748 2.3678 -0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6749 2.3678 -1.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6750 1 2 1 0 0 0 0 | |
6751 2 3 2 0 0 0 0 | |
6752 2 4 1 0 0 0 0 | |
6753 4 5 1 0 0 0 0 | |
6754 6 5 1 6 0 0 0 | |
6755 6 7 1 0 0 0 0 | |
6756 7 8 1 6 0 0 0 | |
6757 8 9 1 0 0 0 0 | |
6758 9 10 2 0 0 0 0 | |
6759 9 11 1 0 0 0 0 | |
6760 11 12 2 0 0 0 0 | |
6761 12 13 1 0 0 0 0 | |
6762 13 14 1 0 0 0 0 | |
6763 14 15 1 0 0 0 0 | |
6764 15 16 1 0 0 0 0 | |
6765 15 17 2 0 0 0 0 | |
6766 11 18 1 0 0 0 0 | |
6767 18 19 2 0 0 0 0 | |
6768 19 20 1 0 0 0 0 | |
6769 20 21 1 0 0 0 0 | |
6770 21 22 1 0 0 0 0 | |
6771 21 23 2 0 0 0 0 | |
6772 18 23 1 0 0 0 0 | |
6773 7 24 1 0 0 0 0 | |
6774 24 25 2 0 0 0 0 | |
6775 24 26 1 0 0 0 0 | |
6776 6 26 1 0 0 0 0 | |
6777 26 27 1 0 0 0 0 | |
6778 27 28 1 0 0 0 0 | |
6779 27 29 2 0 0 0 0 | |
6780 27 30 2 0 0 0 0 | |
6781 M END | |
6782 > <Name> | |
6783 Carumonam | |
6784 | |
6785 > <MolecularFormula> | |
6786 C12H14N6O10S2 | |
6787 | |
6788 > <MolecularWeight> | |
6789 466.40 | |
6790 | |
6791 > <ExactMass> | |
6792 466.0213 | |
6793 | |
6794 > <HeavyAtoms> | |
6795 30 | |
6796 | |
6797 > <Rings> | |
6798 2 | |
6799 | |
6800 > <AromaticRings> | |
6801 1 | |
6802 | |
6803 > <MolecularVolume> | |
6804 352.98 | |
6805 | |
6806 > <RotatableBonds> | |
6807 10 | |
6808 | |
6809 > <HydrogenBondDonors> | |
6810 5 | |
6811 | |
6812 > <HydrogenBondAcceptors> | |
6813 16 | |
6814 | |
6815 > <SLogP> | |
6816 -0.48 | |
6817 | |
6818 > <SMR> | |
6819 98.21 | |
6820 | |
6821 > <TPSA> | |
6822 253.90 | |
6823 | |
6824 > <Fsp3Carbons> | |
6825 0.33 | |
6826 | |
6827 > <Sp3Carbons> | |
6828 4 | |
6829 | |
6830 > <MolecularComplexity> | |
6831 84 | |
6832 | |
6833 $$$$ | |
6834 Oxametacin | |
6835 NPC 12051113412D | |
6836 | |
6837 26 28 0 0 0 0 999 V2000 | |
6838 3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6839 2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6840 2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6841 1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6842 0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6843 0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6844 1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6845 2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6846 -0.1435 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6847 -0.3984 2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6848 -1.2054 3.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6849 0.1536 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6850 -0.1014 4.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6851 0.4507 4.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6852 1.2577 4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6853 1.8097 5.4274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
6854 1.5126 4.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6855 0.9606 3.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6856 -0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6857 -1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6858 -0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6859 -0.3984 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6860 0.1536 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6861 -0.1014 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6862 0.9606 -0.3707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6863 1.5126 -0.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6864 1 2 1 0 0 0 0 | |
6865 2 3 1 0 0 0 0 | |
6866 3 4 2 0 0 0 0 | |
6867 4 5 1 0 0 0 0 | |
6868 5 6 2 0 0 0 0 | |
6869 6 7 1 0 0 0 0 | |
6870 7 8 2 0 0 0 0 | |
6871 3 8 1 0 0 0 0 | |
6872 6 9 1 0 0 0 0 | |
6873 9 10 1 0 0 0 0 | |
6874 10 11 2 0 0 0 0 | |
6875 10 12 1 0 0 0 0 | |
6876 12 13 2 0 0 0 0 | |
6877 13 14 1 0 0 0 0 | |
6878 14 15 2 0 0 0 0 | |
6879 15 16 1 0 0 0 0 | |
6880 15 17 1 0 0 0 0 | |
6881 17 18 2 0 0 0 0 | |
6882 12 18 1 0 0 0 0 | |
6883 9 19 1 0 0 0 0 | |
6884 19 20 1 0 0 0 0 | |
6885 19 21 2 0 0 0 0 | |
6886 5 21 1 0 0 0 0 | |
6887 21 22 1 0 0 0 0 | |
6888 22 23 1 0 0 0 0 | |
6889 23 24 2 0 0 0 0 | |
6890 23 25 1 0 0 0 0 | |
6891 25 26 1 0 0 0 0 | |
6892 M END | |
6893 > <Name> | |
6894 Oxametacin | |
6895 | |
6896 > <MolecularFormula> | |
6897 C19H17ClN2O4 | |
6898 | |
6899 > <MolecularWeight> | |
6900 372.80 | |
6901 | |
6902 > <ExactMass> | |
6903 372.0877 | |
6904 | |
6905 > <HeavyAtoms> | |
6906 26 | |
6907 | |
6908 > <Rings> | |
6909 3 | |
6910 | |
6911 > <AromaticRings> | |
6912 3 | |
6913 | |
6914 > <MolecularVolume> | |
6915 316.09 | |
6916 | |
6917 > <RotatableBonds> | |
6918 4 | |
6919 | |
6920 > <HydrogenBondDonors> | |
6921 2 | |
6922 | |
6923 > <HydrogenBondAcceptors> | |
6924 6 | |
6925 | |
6926 > <SLogP> | |
6927 3.52 | |
6928 | |
6929 > <SMR> | |
6930 97.90 | |
6931 | |
6932 > <TPSA> | |
6933 80.56 | |
6934 | |
6935 > <Fsp3Carbons> | |
6936 0.16 | |
6937 | |
6938 > <Sp3Carbons> | |
6939 3 | |
6940 | |
6941 > <MolecularComplexity> | |
6942 73 | |
6943 | |
6944 $$$$ | |
6945 Tenoxicam | |
6946 NPC 12051113412D | |
6947 | |
6948 22 24 0 0 0 0 999 V2000 | |
6949 4.0668 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6950 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6951 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6952 4.0668 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6953 4.0668 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6954 4.7812 1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6955 5.4957 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6956 6.2102 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6957 6.9246 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6958 6.9246 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6959 6.2102 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6960 5.4957 -0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
6961 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6962 2.6378 -0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6963 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6964 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6965 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6966 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6967 1.1387 0.8555 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
6968 2.6378 2.3479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
6969 2.2505 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6970 3.0251 3.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
6971 1 2 1 0 0 0 0 | |
6972 2 3 1 0 0 0 0 | |
6973 3 4 1 0 0 0 0 | |
6974 4 5 2 0 0 0 0 | |
6975 4 6 1 0 0 0 0 | |
6976 6 7 1 0 0 0 0 | |
6977 7 8 2 0 0 0 0 | |
6978 8 9 1 0 0 0 0 | |
6979 9 10 2 0 0 0 0 | |
6980 10 11 1 0 0 0 0 | |
6981 11 12 2 0 0 0 0 | |
6982 7 12 1 0 0 0 0 | |
6983 3 13 2 0 0 0 0 | |
6984 13 14 1 0 0 0 0 | |
6985 13 15 1 0 0 0 0 | |
6986 15 16 2 0 0 0 0 | |
6987 16 17 1 0 0 0 0 | |
6988 17 18 2 0 0 0 0 | |
6989 18 19 1 0 0 0 0 | |
6990 15 19 1 0 0 0 0 | |
6991 16 20 1 0 0 0 0 | |
6992 2 20 1 0 0 0 0 | |
6993 20 21 2 0 0 0 0 | |
6994 20 22 2 0 0 0 0 | |
6995 M END | |
6996 > <Name> | |
6997 Tenoxicam | |
6998 | |
6999 > <MolecularFormula> | |
7000 C13H11N3O4S2 | |
7001 | |
7002 > <MolecularWeight> | |
7003 337.37 | |
7004 | |
7005 > <ExactMass> | |
7006 337.0191 | |
7007 | |
7008 > <HeavyAtoms> | |
7009 22 | |
7010 | |
7011 > <Rings> | |
7012 3 | |
7013 | |
7014 > <AromaticRings> | |
7015 2 | |
7016 | |
7017 > <MolecularVolume> | |
7018 261.28 | |
7019 | |
7020 > <RotatableBonds> | |
7021 2 | |
7022 | |
7023 > <HydrogenBondDonors> | |
7024 2 | |
7025 | |
7026 > <HydrogenBondAcceptors> | |
7027 7 | |
7028 | |
7029 > <SLogP> | |
7030 2.72 | |
7031 | |
7032 > <SMR> | |
7033 81.73 | |
7034 | |
7035 > <TPSA> | |
7036 99.60 | |
7037 | |
7038 > <Fsp3Carbons> | |
7039 0.08 | |
7040 | |
7041 > <Sp3Carbons> | |
7042 1 | |
7043 | |
7044 > <MolecularComplexity> | |
7045 83 | |
7046 | |
7047 $$$$ | |
7048 Clofarabine | |
7049 NPC 12051113412D | |
7050 | |
7051 20 22 0 0 1 0 999 V2000 | |
7052 1.1006 -2.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7053 1.1006 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7054 1.8150 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7055 1.8150 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7056 2.5295 -0.2413 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
7057 1.1006 -0.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7058 0.3861 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7059 -0.3985 -0.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7060 -0.8835 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7061 -0.3985 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7062 0.3861 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7063 -0.6535 0.3858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7064 -0.1686 1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7065 -0.6535 1.7206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7066 -0.3985 2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7067 0.4084 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7068 -1.4381 1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7069 -2.1055 1.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7070 -1.4381 0.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7071 -2.1055 0.1558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
7072 1 2 1 0 0 0 0 | |
7073 2 3 2 0 0 0 0 | |
7074 3 4 1 0 0 0 0 | |
7075 4 5 1 0 0 0 0 | |
7076 4 6 2 0 0 0 0 | |
7077 6 7 1 0 0 0 0 | |
7078 7 8 1 0 0 0 0 | |
7079 8 9 1 0 0 0 0 | |
7080 9 10 2 0 0 0 0 | |
7081 10 11 1 0 0 0 0 | |
7082 2 11 1 0 0 0 0 | |
7083 7 11 2 0 0 0 0 | |
7084 8 12 1 0 0 0 0 | |
7085 12 13 1 1 0 0 0 | |
7086 13 14 1 0 0 0 0 | |
7087 14 15 1 1 0 0 0 | |
7088 15 16 1 0 0 0 0 | |
7089 14 17 1 0 0 0 0 | |
7090 17 18 1 6 0 0 0 | |
7091 17 19 1 0 0 0 0 | |
7092 12 19 1 0 0 0 0 | |
7093 19 20 1 1 0 0 0 | |
7094 M END | |
7095 > <Name> | |
7096 Clofarabine | |
7097 | |
7098 > <MolecularFormula> | |
7099 C10H11ClFN5O3 | |
7100 | |
7101 > <MolecularWeight> | |
7102 303.68 | |
7103 | |
7104 > <ExactMass> | |
7105 303.0534 | |
7106 | |
7107 > <HeavyAtoms> | |
7108 20 | |
7109 | |
7110 > <Rings> | |
7111 3 | |
7112 | |
7113 > <AromaticRings> | |
7114 2 | |
7115 | |
7116 > <MolecularVolume> | |
7117 214.77 | |
7118 | |
7119 > <RotatableBonds> | |
7120 2 | |
7121 | |
7122 > <HydrogenBondDonors> | |
7123 3 | |
7124 | |
7125 > <HydrogenBondAcceptors> | |
7126 8 | |
7127 | |
7128 > <SLogP> | |
7129 0.79 | |
7130 | |
7131 > <SMR> | |
7132 68.67 | |
7133 | |
7134 > <TPSA> | |
7135 121.38 | |
7136 | |
7137 > <Fsp3Carbons> | |
7138 0.50 | |
7139 | |
7140 > <Sp3Carbons> | |
7141 5 | |
7142 | |
7143 > <MolecularComplexity> | |
7144 71 | |
7145 | |
7146 $$$$ | |
7147 Clindamycin | |
7148 NPC 12051113412D | |
7149 | |
7150 33 34 0 0 0 0 999 V2000 | |
7151 -4.8862 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7152 -4.6313 -1.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7153 -3.8062 -1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7154 -3.5513 -0.2832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7155 -5.1162 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7156 -4.7806 -2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7157 -5.2655 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7158 -4.2188 1.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7159 -2.7667 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7160 -0.0414 -2.1149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7161 0.6730 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7162 0.6730 -0.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7163 -1.1974 0.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7164 -0.4128 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7165 0.6730 -3.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7166 -0.0414 -0.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7167 -4.2188 0.2018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7168 -2.1536 -0.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7169 -2.5952 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7170 0.1721 0.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7171 1.3875 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7172 1.3875 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7173 2.1020 -0.8774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7174 2.8164 -1.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7175 2.8165 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7176 -0.0414 -2.9399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7177 -0.7559 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7178 2.1020 -1.7024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 | |
7179 -1.8105 1.0337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
7180 -1.3690 -0.3253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7181 -0.7559 -0.8774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7182 -1.9523 0.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7183 -0.7559 -0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7184 17 1 1 0 0 0 0 | |
7185 17 4 1 0 0 0 0 | |
7186 1 2 1 0 0 0 0 | |
7187 2 3 1 0 0 0 0 | |
7188 3 4 1 0 0 0 0 | |
7189 2 5 1 1 0 0 0 | |
7190 5 6 1 0 0 0 0 | |
7191 6 7 1 0 0 0 0 | |
7192 17 8 1 0 0 0 0 | |
7193 4 9 1 6 0 0 0 | |
7194 9 19 2 0 0 0 0 | |
7195 9 18 1 0 0 0 0 | |
7196 18 30 1 0 0 0 0 | |
7197 30 13 1 0 0 0 0 | |
7198 30 31 1 0 0 0 0 | |
7199 16 31 1 0 0 0 0 | |
7200 31 27 1 0 0 0 0 | |
7201 16 12 1 0 0 0 0 | |
7202 27 10 1 0 0 0 0 | |
7203 10 11 1 0 0 0 0 | |
7204 11 12 1 0 0 0 0 | |
7205 13 14 1 0 0 0 0 | |
7206 13 29 1 1 0 0 0 | |
7207 10 26 1 1 0 0 0 | |
7208 26 15 1 0 0 0 0 | |
7209 11 22 1 1 0 0 0 | |
7210 22 28 1 0 0 0 0 | |
7211 28 25 1 0 0 0 0 | |
7212 28 23 1 0 0 0 0 | |
7213 28 24 2 0 0 0 0 | |
7214 12 21 1 6 0 0 0 | |
7215 16 20 1 6 0 0 0 | |
7216 30 32 1 1 0 0 0 | |
7217 31 33 1 1 0 0 0 | |
7218 M END | |
7219 > <Name> | |
7220 Clindamycin | |
7221 | |
7222 > <MolecularFormula> | |
7223 C18H34ClN2O8PS | |
7224 | |
7225 > <MolecularWeight> | |
7226 504.96 | |
7227 | |
7228 > <ExactMass> | |
7229 504.1462 | |
7230 | |
7231 > <HeavyAtoms> | |
7232 31 | |
7233 | |
7234 > <Rings> | |
7235 2 | |
7236 | |
7237 > <AromaticRings> | |
7238 0 | |
7239 | |
7240 > <MolecularVolume> | |
7241 438.47 | |
7242 | |
7243 > <RotatableBonds> | |
7244 9 | |
7245 | |
7246 > <HydrogenBondDonors> | |
7247 5 | |
7248 | |
7249 > <HydrogenBondAcceptors> | |
7250 10 | |
7251 | |
7252 > <SLogP> | |
7253 3.42 | |
7254 | |
7255 > <SMR> | |
7256 122.10 | |
7257 | |
7258 > <TPSA> | |
7259 150.86 | |
7260 | |
7261 > <Fsp3Carbons> | |
7262 0.94 | |
7263 | |
7264 > <Sp3Carbons> | |
7265 17 | |
7266 | |
7267 > <MolecularComplexity> | |
7268 79 | |
7269 | |
7270 $$$$ | |
7271 Ranitidine | |
7272 NPC 12051113412D | |
7273 | |
7274 21 21 0 0 0 0 999 V2000 | |
7275 -3.2755 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7276 -2.6097 -0.8248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7277 -2.6986 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7278 -3.4534 0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7279 -4.1193 -0.1587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
7280 -4.0303 -0.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7281 -4.8740 0.1743 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
7282 -2.0328 0.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7283 -1.2780 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7284 -0.6122 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7285 0.1426 0.3035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7286 0.8084 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7287 1.5632 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7288 1.7374 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7289 2.5582 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7290 2.8912 0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7291 3.6976 0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7292 4.2517 -0.1145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7293 3.9993 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7294 5.0581 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7295 2.2763 0.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7296 1 2 1 0 0 0 0 | |
7297 2 3 1 0 0 0 0 | |
7298 4 3 2 0 0 0 0 | |
7299 4 5 1 0 0 0 0 | |
7300 5 6 2 0 0 0 0 | |
7301 5 7 1 0 0 0 0 | |
7302 3 8 1 0 0 0 0 | |
7303 8 9 1 0 0 0 0 | |
7304 9 10 1 0 0 0 0 | |
7305 10 11 1 0 0 0 0 | |
7306 11 12 1 0 0 0 0 | |
7307 12 13 1 0 0 0 0 | |
7308 13 14 2 0 0 0 0 | |
7309 14 15 1 0 0 0 0 | |
7310 15 16 2 0 0 0 0 | |
7311 16 17 1 0 0 0 0 | |
7312 17 18 1 0 0 0 0 | |
7313 18 19 1 0 0 0 0 | |
7314 18 20 1 0 0 0 0 | |
7315 16 21 1 0 0 0 0 | |
7316 13 21 1 0 0 0 0 | |
7317 M CHG 2 5 1 7 -1 | |
7318 M END | |
7319 > <Name> | |
7320 Ranitidine | |
7321 | |
7322 > <MolecularFormula> | |
7323 C13H22N4O3S | |
7324 | |
7325 > <MolecularWeight> | |
7326 314.40 | |
7327 | |
7328 > <ExactMass> | |
7329 314.1413 | |
7330 | |
7331 > <HeavyAtoms> | |
7332 21 | |
7333 | |
7334 > <Rings> | |
7335 1 | |
7336 | |
7337 > <AromaticRings> | |
7338 1 | |
7339 | |
7340 > <MolecularVolume> | |
7341 288.52 | |
7342 | |
7343 > <RotatableBonds> | |
7344 10 | |
7345 | |
7346 > <HydrogenBondDonors> | |
7347 2 | |
7348 | |
7349 > <HydrogenBondAcceptors> | |
7350 7 | |
7351 | |
7352 > <SLogP> | |
7353 2.03 | |
7354 | |
7355 > <SMR> | |
7356 85.38 | |
7357 | |
7358 > <TPSA> | |
7359 83.58 | |
7360 | |
7361 > <Fsp3Carbons> | |
7362 0.54 | |
7363 | |
7364 > <Sp3Carbons> | |
7365 7 | |
7366 | |
7367 > <MolecularComplexity> | |
7368 69 | |
7369 | |
7370 $$$$ | |
7371 Tinofedrine | |
7372 NPC 12051113412D | |
7373 | |
7374 24 26 0 0 0 0 999 V2000 | |
7375 5.2112 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7376 5.7946 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7377 6.5915 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7378 6.8050 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7379 6.2217 0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7380 5.4247 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7381 4.4143 -0.4041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7382 3.8309 0.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7383 4.2008 -1.2009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7384 4.7528 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7385 3.3938 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7386 2.8418 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7387 2.0348 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7388 1.4828 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7389 0.0627 0.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7390 0.6758 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7391 0.3402 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7392 -0.4803 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7393 -0.6518 -0.3498 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7394 2.4665 0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7395 1.6963 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7396 1.1771 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7397 1.6265 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7398 2.4233 1.5986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7399 1 2 1 0 0 0 0 | |
7400 2 3 2 0 0 0 0 | |
7401 3 4 1 0 0 0 0 | |
7402 4 5 2 0 0 0 0 | |
7403 5 6 1 0 0 0 0 | |
7404 1 6 2 0 0 0 0 | |
7405 7 8 1 6 0 0 0 | |
7406 1 7 1 0 0 0 0 | |
7407 9 10 1 6 0 0 0 | |
7408 12 13 1 0 0 0 0 | |
7409 13 14 2 0 0 0 0 | |
7410 15 16 2 0 0 0 0 | |
7411 16 17 1 0 0 0 0 | |
7412 17 18 2 0 0 0 0 | |
7413 18 19 1 0 0 0 0 | |
7414 15 19 1 0 0 0 0 | |
7415 14 16 1 0 0 0 0 | |
7416 20 21 2 0 0 0 0 | |
7417 21 22 1 0 0 0 0 | |
7418 22 23 2 0 0 0 0 | |
7419 23 24 1 0 0 0 0 | |
7420 20 24 1 0 0 0 0 | |
7421 14 21 1 0 0 0 0 | |
7422 11 12 1 0 0 0 0 | |
7423 9 11 1 0 0 0 0 | |
7424 7 9 1 0 0 0 0 | |
7425 M END | |
7426 > <Name> | |
7427 Tinofedrine | |
7428 | |
7429 > <MolecularFormula> | |
7430 C20H21NOS2 | |
7431 | |
7432 > <MolecularWeight> | |
7433 355.52 | |
7434 | |
7435 > <ExactMass> | |
7436 355.1065 | |
7437 | |
7438 > <HeavyAtoms> | |
7439 24 | |
7440 | |
7441 > <Rings> | |
7442 3 | |
7443 | |
7444 > <AromaticRings> | |
7445 3 | |
7446 | |
7447 > <MolecularVolume> | |
7448 320.47 | |
7449 | |
7450 > <RotatableBonds> | |
7451 7 | |
7452 | |
7453 > <HydrogenBondDonors> | |
7454 2 | |
7455 | |
7456 > <HydrogenBondAcceptors> | |
7457 2 | |
7458 | |
7459 > <SLogP> | |
7460 5.52 | |
7461 | |
7462 > <SMR> | |
7463 105.59 | |
7464 | |
7465 > <TPSA> | |
7466 32.26 | |
7467 | |
7468 > <Fsp3Carbons> | |
7469 0.20 | |
7470 | |
7471 > <Sp3Carbons> | |
7472 4 | |
7473 | |
7474 > <MolecularComplexity> | |
7475 48 | |
7476 | |
7477 $$$$ | |
7478 Isospaglumic acid | |
7479 NPC 12051113412D | |
7480 | |
7481 21 20 0 0 1 0 999 V2000 | |
7482 -2.5333 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7483 -2.1043 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7484 -2.3331 1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7485 -1.3034 0.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7486 -1.0746 -0.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7487 -1.6466 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7488 -2.4475 -0.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7489 -2.6763 0.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7490 -3.0195 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7491 -0.2738 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7492 -0.0449 -1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7493 0.2983 0.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7494 1.0991 -0.0354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7495 1.6712 0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7496 2.4720 0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7497 3.0440 0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7498 2.8152 1.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7499 3.8449 0.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7500 1.3279 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7501 0.7559 -1.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7502 2.1288 -1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7503 1 2 1 0 0 0 0 | |
7504 2 3 2 0 0 0 0 | |
7505 2 4 1 0 0 0 0 | |
7506 5 4 1 6 0 0 0 | |
7507 5 6 1 0 0 0 0 | |
7508 6 7 1 0 0 0 0 | |
7509 7 8 1 0 0 0 0 | |
7510 7 9 2 0 0 0 0 | |
7511 5 10 1 0 0 0 0 | |
7512 10 11 2 0 0 0 0 | |
7513 10 12 1 0 0 0 0 | |
7514 13 12 1 1 0 0 0 | |
7515 13 14 1 0 0 0 0 | |
7516 14 15 1 0 0 0 0 | |
7517 15 16 1 0 0 0 0 | |
7518 16 17 1 0 0 0 0 | |
7519 16 18 2 0 0 0 0 | |
7520 13 19 1 0 0 0 0 | |
7521 19 20 1 0 0 0 0 | |
7522 19 21 2 0 0 0 0 | |
7523 M END | |
7524 > <Name> | |
7525 Isospaglumic acid | |
7526 | |
7527 > <MolecularFormula> | |
7528 C11H16N2O8 | |
7529 | |
7530 > <MolecularWeight> | |
7531 304.25 | |
7532 | |
7533 > <ExactMass> | |
7534 304.0907 | |
7535 | |
7536 > <HeavyAtoms> | |
7537 21 | |
7538 | |
7539 > <Rings> | |
7540 0 | |
7541 | |
7542 > <AromaticRings> | |
7543 0 | |
7544 | |
7545 > <MolecularVolume> | |
7546 277.98 | |
7547 | |
7548 > <RotatableBonds> | |
7549 9 | |
7550 | |
7551 > <HydrogenBondDonors> | |
7552 5 | |
7553 | |
7554 > <HydrogenBondAcceptors> | |
7555 10 | |
7556 | |
7557 > <SLogP> | |
7558 -1.03 | |
7559 | |
7560 > <SMR> | |
7561 67.32 | |
7562 | |
7563 > <TPSA> | |
7564 170.10 | |
7565 | |
7566 > <Fsp3Carbons> | |
7567 0.55 | |
7568 | |
7569 > <Sp3Carbons> | |
7570 6 | |
7571 | |
7572 > <MolecularComplexity> | |
7573 41 | |
7574 | |
7575 $$$$ | |
7576 Anagestone acetate | |
7577 NPC 12051113412D | |
7578 | |
7579 27 30 0 0 0 0 999 V2000 | |
7580 -0.8930 -2.0226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7581 -0.1898 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7582 -0.2117 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7583 0.4916 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7584 1.2827 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7585 1.7497 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7586 1.2473 0.7651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7587 0.4697 0.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7588 0.3891 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7589 -0.2555 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7590 -0.9588 0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7591 -0.9369 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7592 -1.6401 -0.8045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7593 -1.6620 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7594 -2.3653 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7595 -3.0686 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7596 -3.0467 -1.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7597 -2.3215 -2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7598 -1.6182 -1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7599 1.9618 1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7600 2.6762 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7601 3.3907 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7602 2.6762 -0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7603 1.2473 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7604 0.5328 2.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7605 1.9618 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7606 -0.8710 -2.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7607 1 2 1 0 0 0 0 | |
7608 2 3 1 0 0 0 0 | |
7609 3 4 1 0 0 0 0 | |
7610 4 5 1 0 0 0 0 | |
7611 5 6 1 0 0 0 0 | |
7612 6 7 1 0 0 0 0 | |
7613 7 8 1 0 0 0 0 | |
7614 4 8 1 0 0 0 0 | |
7615 8 9 1 1 0 0 0 | |
7616 8 10 1 0 0 0 0 | |
7617 10 11 1 0 0 0 0 | |
7618 11 12 1 0 0 0 0 | |
7619 3 12 1 0 0 0 0 | |
7620 12 13 1 0 0 0 0 | |
7621 13 14 1 1 0 0 0 | |
7622 13 15 1 0 0 0 0 | |
7623 15 16 1 0 0 0 0 | |
7624 16 17 1 0 0 0 0 | |
7625 17 18 1 0 0 0 0 | |
7626 18 19 2 0 0 0 0 | |
7627 1 19 1 0 0 0 0 | |
7628 13 19 1 0 0 0 0 | |
7629 7 20 1 6 0 0 0 | |
7630 20 21 1 0 0 0 0 | |
7631 21 22 1 0 0 0 0 | |
7632 21 23 2 0 0 0 0 | |
7633 7 24 1 1 0 0 0 | |
7634 24 25 2 0 0 0 0 | |
7635 24 26 1 0 0 0 0 | |
7636 1 27 1 6 0 0 0 | |
7637 M END | |
7638 > <Name> | |
7639 Anagestone acetate | |
7640 | |
7641 > <MolecularFormula> | |
7642 C24H36O3 | |
7643 | |
7644 > <MolecularWeight> | |
7645 372.54 | |
7646 | |
7647 > <ExactMass> | |
7648 372.2664 | |
7649 | |
7650 > <HeavyAtoms> | |
7651 27 | |
7652 | |
7653 > <Rings> | |
7654 4 | |
7655 | |
7656 > <AromaticRings> | |
7657 0 | |
7658 | |
7659 > <MolecularVolume> | |
7660 392.77 | |
7661 | |
7662 > <RotatableBonds> | |
7663 3 | |
7664 | |
7665 > <HydrogenBondDonors> | |
7666 0 | |
7667 | |
7668 > <HydrogenBondAcceptors> | |
7669 3 | |
7670 | |
7671 > <SLogP> | |
7672 5.76 | |
7673 | |
7674 > <SMR> | |
7675 106.56 | |
7676 | |
7677 > <TPSA> | |
7678 43.37 | |
7679 | |
7680 > <Fsp3Carbons> | |
7681 0.83 | |
7682 | |
7683 > <Sp3Carbons> | |
7684 20 | |
7685 | |
7686 > <MolecularComplexity> | |
7687 38 | |
7688 | |
7689 $$$$ | |
7690 Darunavir | |
7691 NPC 12051113412D | |
7692 | |
7693 38 41 0 0 1 0 999 V2000 | |
7694 1.4560 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7695 0.6490 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7696 0.0970 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7697 0.3941 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7698 0.9461 -1.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7699 0.6912 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7700 -0.1158 -0.7454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7701 -0.6678 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7702 -0.3707 0.0392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7703 0.1813 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7704 -0.0736 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7705 0.4784 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7706 0.2235 2.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7707 -0.5835 3.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7708 -1.1355 2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7709 -0.8806 1.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7710 -1.1777 0.2107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7711 -1.4326 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7712 -0.6480 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7713 -2.2396 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7714 -2.4946 1.9515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7715 -2.0096 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7716 -2.4946 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7717 -3.2792 3.0314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7718 -4.0638 3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7719 -4.5487 2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7720 -4.0638 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7721 -3.2792 2.2064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7722 1.7531 -1.8731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
7723 1.9246 -1.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7724 1.5816 -2.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7725 2.5601 -2.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7726 2.8150 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7727 3.6220 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7728 4.1740 -2.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7729 4.9810 -2.5592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7730 3.9191 -1.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7731 3.1121 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7732 1 2 1 0 0 0 0 | |
7733 2 3 1 0 0 0 0 | |
7734 2 4 1 0 0 0 0 | |
7735 4 5 1 0 0 0 0 | |
7736 5 6 1 0 0 0 0 | |
7737 6 7 1 0 0 0 0 | |
7738 7 8 1 1 0 0 0 | |
7739 7 9 1 0 0 0 0 | |
7740 9 10 1 0 0 0 0 | |
7741 10 11 1 0 0 0 0 | |
7742 11 12 1 0 0 0 0 | |
7743 12 13 2 0 0 0 0 | |
7744 13 14 1 0 0 0 0 | |
7745 14 15 2 0 0 0 0 | |
7746 15 16 1 0 0 0 0 | |
7747 11 16 2 0 0 0 0 | |
7748 9 17 1 1 0 0 0 | |
7749 17 18 1 0 0 0 0 | |
7750 18 19 2 0 0 0 0 | |
7751 18 20 1 0 0 0 0 | |
7752 21 20 1 6 0 0 0 | |
7753 21 22 1 0 0 0 0 | |
7754 22 23 1 0 0 0 0 | |
7755 24 23 1 6 0 0 0 | |
7756 24 25 1 0 0 0 0 | |
7757 25 26 1 0 0 0 0 | |
7758 26 27 1 0 0 0 0 | |
7759 28 27 1 6 0 0 0 | |
7760 21 28 1 0 0 0 0 | |
7761 24 28 1 0 0 0 0 | |
7762 5 29 1 0 0 0 0 | |
7763 29 30 2 0 0 0 0 | |
7764 29 31 2 0 0 0 0 | |
7765 29 32 1 0 0 0 0 | |
7766 32 33 1 0 0 0 0 | |
7767 33 34 2 0 0 0 0 | |
7768 34 35 1 0 0 0 0 | |
7769 35 36 1 0 0 0 0 | |
7770 35 37 2 0 0 0 0 | |
7771 37 38 1 0 0 0 0 | |
7772 32 38 2 0 0 0 0 | |
7773 M END | |
7774 > <Name> | |
7775 Darunavir | |
7776 | |
7777 > <MolecularFormula> | |
7778 C27H37N3O7S | |
7779 | |
7780 > <MolecularWeight> | |
7781 547.66 | |
7782 | |
7783 > <ExactMass> | |
7784 547.2352 | |
7785 | |
7786 > <HeavyAtoms> | |
7787 38 | |
7788 | |
7789 > <Rings> | |
7790 4 | |
7791 | |
7792 > <AromaticRings> | |
7793 2 | |
7794 | |
7795 > <MolecularVolume> | |
7796 498.98 | |
7797 | |
7798 > <RotatableBonds> | |
7799 12 | |
7800 | |
7801 > <HydrogenBondDonors> | |
7802 3 | |
7803 | |
7804 > <HydrogenBondAcceptors> | |
7805 10 | |
7806 | |
7807 > <SLogP> | |
7808 5.74 | |
7809 | |
7810 > <SMR> | |
7811 145.65 | |
7812 | |
7813 > <TPSA> | |
7814 144.56 | |
7815 | |
7816 > <Fsp3Carbons> | |
7817 0.52 | |
7818 | |
7819 > <Sp3Carbons> | |
7820 14 | |
7821 | |
7822 > <MolecularComplexity> | |
7823 90 | |
7824 | |
7825 $$$$ | |
7826 Ciprostene | |
7827 NPC 12051113412D | |
7828 | |
7829 30 31 0 0 0 0 999 V2000 | |
7830 7.9685 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7831 7.2540 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7832 6.5395 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7833 5.8251 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7834 5.1106 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7835 7.9685 1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7836 8.6830 0.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7837 3.6424 1.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7838 4.3961 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7839 4.3098 -0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7840 3.5029 -0.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7841 2.9509 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7842 2.1972 -0.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7843 2.2834 0.2979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7844 3.0904 0.4694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7845 3.9154 -0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7846 1.6703 0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7847 0.8857 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7848 0.2726 1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7849 -0.5243 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7850 -1.1077 1.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7851 -0.8942 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7852 -1.4776 2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7853 -1.2640 3.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7854 0.4861 1.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7855 1.4827 -0.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7856 2.6779 1.1839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7857 2.1972 -1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7858 1.4865 0.0844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7859 0.0591 0.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
7860 1 2 1 0 0 0 0 | |
7861 2 3 1 0 0 0 0 | |
7862 3 4 1 0 0 0 0 | |
7863 4 5 1 0 0 0 0 | |
7864 1 6 2 0 0 0 0 | |
7865 1 7 1 0 0 0 0 | |
7866 8 9 1 0 0 0 0 | |
7867 9 10 1 0 0 0 0 | |
7868 10 11 1 0 0 0 0 | |
7869 11 12 1 0 0 0 0 | |
7870 12 13 1 0 0 0 0 | |
7871 13 14 1 0 0 0 0 | |
7872 14 15 1 0 0 0 0 | |
7873 8 15 1 0 0 0 0 | |
7874 11 15 1 0 0 0 0 | |
7875 11 16 1 1 0 0 0 | |
7876 17 18 2 0 0 0 0 | |
7877 18 19 1 0 0 0 0 | |
7878 19 20 1 0 0 0 0 | |
7879 20 21 1 0 0 0 0 | |
7880 21 22 1 0 0 0 0 | |
7881 22 23 1 0 0 0 0 | |
7882 23 24 1 0 0 0 0 | |
7883 19 25 1 6 0 0 0 | |
7884 14 17 1 1 0 0 0 | |
7885 13 26 1 6 0 0 0 | |
7886 5 9 2 0 0 0 0 | |
7887 15 27 1 1 0 0 0 | |
7888 13 28 1 1 0 0 0 | |
7889 14 29 1 6 0 0 0 | |
7890 19 30 1 1 0 0 0 | |
7891 M END | |
7892 > <Name> | |
7893 Ciprostene | |
7894 | |
7895 > <MolecularFormula> | |
7896 C22H36O4 | |
7897 | |
7898 > <MolecularWeight> | |
7899 364.52 | |
7900 | |
7901 > <ExactMass> | |
7902 364.2614 | |
7903 | |
7904 > <HeavyAtoms> | |
7905 26 | |
7906 | |
7907 > <Rings> | |
7908 2 | |
7909 | |
7910 > <AromaticRings> | |
7911 0 | |
7912 | |
7913 > <MolecularVolume> | |
7914 391.68 | |
7915 | |
7916 > <RotatableBonds> | |
7917 10 | |
7918 | |
7919 > <HydrogenBondDonors> | |
7920 3 | |
7921 | |
7922 > <HydrogenBondAcceptors> | |
7923 4 | |
7924 | |
7925 > <SLogP> | |
7926 5.03 | |
7927 | |
7928 > <SMR> | |
7929 104.83 | |
7930 | |
7931 > <TPSA> | |
7932 77.76 | |
7933 | |
7934 > <Fsp3Carbons> | |
7935 0.77 | |
7936 | |
7937 > <Sp3Carbons> | |
7938 17 | |
7939 | |
7940 > <MolecularComplexity> | |
7941 40 | |
7942 | |
7943 $$$$ | |
7944 Inogatran | |
7945 NPC 12051113412D | |
7946 | |
7947 31 32 0 0 0 0 999 V2000 | |
7948 1.1667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7949 1.1667 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7950 1.8787 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7951 2.5907 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7952 2.5907 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7953 1.8787 -3.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
7954 3.3000 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7955 3.2958 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7956 4.0125 -3.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
7957 4.7250 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7958 4.7208 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7959 5.4350 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7960 5.4329 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7961 4.7181 -0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7962 4.0039 -0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7963 4.0044 -1.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7964 4.0083 -4.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7965 4.7208 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7966 5.4333 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7967 5.4292 -3.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7968 6.1458 -4.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7969 1.8708 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7970 2.5833 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
7971 1.1542 -1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7972 0.4458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7973 -0.2708 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7974 -0.9792 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7975 -1.6958 -1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7976 -2.4042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7977 -3.1208 -1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7978 -2.4083 -3.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
7979 13 14 1 0 0 0 0 | |
7980 14 15 1 0 0 0 0 | |
7981 15 16 1 0 0 0 0 | |
7982 7 8 2 0 0 0 0 | |
7983 9 17 1 1 0 0 0 | |
7984 1 6 1 0 0 0 0 | |
7985 17 18 1 0 0 0 0 | |
7986 7 9 1 0 0 0 0 | |
7987 18 19 1 0 0 0 0 | |
7988 2 3 1 0 0 0 0 | |
7989 19 20 2 0 0 0 0 | |
7990 9 10 1 0 0 0 0 | |
7991 19 21 1 0 0 0 0 | |
7992 3 4 1 0 0 0 0 | |
7993 6 22 1 1 0 0 0 | |
7994 10 11 1 0 0 0 0 | |
7995 22 23 2 0 0 0 0 | |
7996 11 12 1 0 0 0 0 | |
7997 22 24 1 0 0 0 0 | |
7998 4 5 1 0 0 0 0 | |
7999 24 25 1 0 0 0 0 | |
8000 5 6 1 0 0 0 0 | |
8001 25 26 1 0 0 0 0 | |
8002 26 27 1 0 0 0 0 | |
8003 5 7 1 0 0 0 0 | |
8004 27 28 1 0 0 0 0 | |
8005 1 2 1 0 0 0 0 | |
8006 28 29 1 0 0 0 0 | |
8007 11 16 1 0 0 0 0 | |
8008 29 30 1 0 0 0 0 | |
8009 12 13 1 0 0 0 0 | |
8010 29 31 2 0 0 0 0 | |
8011 M END | |
8012 > <Name> | |
8013 Inogatran | |
8014 | |
8015 > <MolecularFormula> | |
8016 C21H38N6O4 | |
8017 | |
8018 > <MolecularWeight> | |
8019 438.56 | |
8020 | |
8021 > <ExactMass> | |
8022 438.2955 | |
8023 | |
8024 > <HeavyAtoms> | |
8025 31 | |
8026 | |
8027 > <Rings> | |
8028 2 | |
8029 | |
8030 > <AromaticRings> | |
8031 0 | |
8032 | |
8033 > <MolecularVolume> | |
8034 437.74 | |
8035 | |
8036 > <RotatableBonds> | |
8037 12 | |
8038 | |
8039 > <HydrogenBondDonors> | |
8040 6 | |
8041 | |
8042 > <HydrogenBondAcceptors> | |
8043 10 | |
8044 | |
8045 > <SLogP> | |
8046 2.08 | |
8047 | |
8048 > <SMR> | |
8049 120.50 | |
8050 | |
8051 > <TPSA> | |
8052 160.64 | |
8053 | |
8054 > <Fsp3Carbons> | |
8055 0.81 | |
8056 | |
8057 > <Sp3Carbons> | |
8058 17 | |
8059 | |
8060 > <MolecularComplexity> | |
8061 60 | |
8062 | |
8063 $$$$ | |
8064 Ouabain | |
8065 NPC 12051113412D | |
8066 | |
8067 43 48 0 0 0 0 999 V2000 | |
8068 -0.2327 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8069 0.4863 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8070 -0.2327 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8071 -0.9416 0.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8072 -0.1806 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8073 1.1916 0.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8074 0.4863 1.4070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8075 0.4863 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8076 -0.9416 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8077 -0.2327 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8078 -1.6605 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8079 -1.4660 1.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8080 -0.8234 1.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8081 1.9037 0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8082 1.1916 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8083 1.1916 1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8084 0.1563 2.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8085 -1.6605 -0.6460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8086 1.9037 1.4070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8087 2.6958 0.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8088 1.9975 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8089 -2.3623 -1.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8090 2.6958 1.6813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8091 1.9975 2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8092 3.1786 1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8093 -2.8765 -2.0565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8094 2.9633 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8095 -2.4353 -2.7480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8096 -3.6857 -2.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8097 2.7410 3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8098 3.7694 2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8099 -2.8556 -3.4842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8100 -1.6223 -2.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8101 -4.0993 -2.7896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8102 3.4460 3.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8103 4.0716 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8104 -3.6823 -3.4947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8105 -2.4353 -4.1965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8106 -4.9155 -2.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8107 4.8773 3.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8108 -4.0750 -4.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8109 0.4863 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8110 1.1916 1.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8111 1 2 1 0 0 0 0 | |
8112 1 3 1 0 0 0 0 | |
8113 1 4 1 0 0 0 0 | |
8114 1 5 1 1 0 0 0 | |
8115 2 6 1 0 0 0 0 | |
8116 2 7 1 0 0 0 0 | |
8117 3 8 1 0 0 0 0 | |
8118 3 9 1 0 0 0 0 | |
8119 3 10 1 1 0 0 0 | |
8120 4 11 1 0 0 0 0 | |
8121 4 12 1 1 0 0 0 | |
8122 5 13 1 0 0 0 0 | |
8123 6 14 1 0 0 0 0 | |
8124 6 15 1 0 0 0 0 | |
8125 7 16 1 0 0 0 0 | |
8126 7 17 1 6 0 0 0 | |
8127 9 18 1 0 0 0 0 | |
8128 14 19 1 0 0 0 0 | |
8129 14 20 1 0 0 0 0 | |
8130 14 21 1 1 0 0 0 | |
8131 18 22 1 1 0 0 0 | |
8132 19 23 1 0 0 0 0 | |
8133 19 24 1 1 0 0 0 | |
8134 20 25 1 0 0 0 0 | |
8135 26 22 1 1 0 0 0 | |
8136 23 27 1 1 0 0 0 | |
8137 26 28 1 0 0 0 0 | |
8138 26 29 1 0 0 0 0 | |
8139 27 30 1 0 0 0 0 | |
8140 27 31 2 0 0 0 0 | |
8141 28 32 1 0 0 0 0 | |
8142 28 33 1 6 0 0 0 | |
8143 29 34 1 0 0 0 0 | |
8144 30 35 1 0 0 0 0 | |
8145 31 36 1 0 0 0 0 | |
8146 32 37 1 0 0 0 0 | |
8147 32 38 1 6 0 0 0 | |
8148 34 39 1 6 0 0 0 | |
8149 36 40 2 0 0 0 0 | |
8150 37 41 1 1 0 0 0 | |
8151 8 15 1 0 0 0 0 | |
8152 11 18 1 0 0 0 0 | |
8153 16 19 1 0 0 0 0 | |
8154 23 25 1 0 0 0 0 | |
8155 34 37 1 0 0 0 0 | |
8156 35 36 1 0 0 0 0 | |
8157 2 42 1 6 0 0 0 | |
8158 6 43 1 1 0 0 0 | |
8159 M END | |
8160 > <Name> | |
8161 Ouabain | |
8162 | |
8163 > <MolecularFormula> | |
8164 C29H44O12 | |
8165 | |
8166 > <MolecularWeight> | |
8167 584.65 | |
8168 | |
8169 > <ExactMass> | |
8170 584.2833 | |
8171 | |
8172 > <HeavyAtoms> | |
8173 41 | |
8174 | |
8175 > <Rings> | |
8176 6 | |
8177 | |
8178 > <AromaticRings> | |
8179 0 | |
8180 | |
8181 > <MolecularVolume> | |
8182 536.30 | |
8183 | |
8184 > <RotatableBonds> | |
8185 4 | |
8186 | |
8187 > <HydrogenBondDonors> | |
8188 8 | |
8189 | |
8190 > <HydrogenBondAcceptors> | |
8191 12 | |
8192 | |
8193 > <SLogP> | |
8194 1.92 | |
8195 | |
8196 > <SMR> | |
8197 144.70 | |
8198 | |
8199 > <TPSA> | |
8200 210.74 | |
8201 | |
8202 > <Fsp3Carbons> | |
8203 0.90 | |
8204 | |
8205 > <Sp3Carbons> | |
8206 26 | |
8207 | |
8208 > <MolecularComplexity> | |
8209 55 | |
8210 | |
8211 $$$$ | |
8212 Desoxycortone | |
8213 NPC 12051113412D | |
8214 | |
8215 24 27 0 0 1 0 999 V2000 | |
8216 0.8476 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8217 0.9064 0.5965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8218 0.1919 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8219 -0.5226 0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8220 -0.5226 -0.2285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8221 0.1919 -0.6410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8222 0.1919 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8223 -0.5226 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8224 -1.2371 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8225 -1.9515 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8226 -2.6660 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8227 -3.3805 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8228 -2.6660 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8229 -1.9515 -0.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8230 -1.2371 -0.6410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8231 -1.2371 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8232 0.9064 -0.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8233 1.6910 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8234 2.1759 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8235 1.6910 0.8514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8236 1.9459 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8237 1.3939 2.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8238 2.7529 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8239 3.0078 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8240 2 1 1 1 0 0 0 | |
8241 2 3 1 0 0 0 0 | |
8242 3 4 1 0 0 0 0 | |
8243 5 4 1 1 0 0 0 | |
8244 5 6 1 0 0 0 0 | |
8245 6 7 1 6 0 0 0 | |
8246 7 8 1 0 0 0 0 | |
8247 8 9 1 0 0 0 0 | |
8248 9 10 2 0 0 0 0 | |
8249 10 11 1 0 0 0 0 | |
8250 11 12 2 0 0 0 0 | |
8251 11 13 1 0 0 0 0 | |
8252 13 14 1 0 0 0 0 | |
8253 14 15 1 0 0 0 0 | |
8254 5 15 1 0 0 0 0 | |
8255 9 15 1 0 0 0 0 | |
8256 15 16 1 1 0 0 0 | |
8257 6 17 1 0 0 0 0 | |
8258 2 17 1 0 0 0 0 | |
8259 17 18 1 1 0 0 0 | |
8260 18 19 1 0 0 0 0 | |
8261 19 20 1 0 0 0 0 | |
8262 2 20 1 0 0 0 0 | |
8263 20 21 1 1 0 0 0 | |
8264 21 22 2 0 0 0 0 | |
8265 21 23 1 0 0 0 0 | |
8266 23 24 1 0 0 0 0 | |
8267 M END | |
8268 > <Name> | |
8269 Desoxycortone | |
8270 | |
8271 > <MolecularFormula> | |
8272 C21H30O3 | |
8273 | |
8274 > <MolecularWeight> | |
8275 330.46 | |
8276 | |
8277 > <ExactMass> | |
8278 330.2195 | |
8279 | |
8280 > <HeavyAtoms> | |
8281 24 | |
8282 | |
8283 > <Rings> | |
8284 4 | |
8285 | |
8286 > <AromaticRings> | |
8287 0 | |
8288 | |
8289 > <MolecularVolume> | |
8290 340.87 | |
8291 | |
8292 > <RotatableBonds> | |
8293 2 | |
8294 | |
8295 > <HydrogenBondDonors> | |
8296 1 | |
8297 | |
8298 > <HydrogenBondAcceptors> | |
8299 3 | |
8300 | |
8301 > <SLogP> | |
8302 3.98 | |
8303 | |
8304 > <SMR> | |
8305 92.78 | |
8306 | |
8307 > <TPSA> | |
8308 54.37 | |
8309 | |
8310 > <Fsp3Carbons> | |
8311 0.81 | |
8312 | |
8313 > <Sp3Carbons> | |
8314 17 | |
8315 | |
8316 > <MolecularComplexity> | |
8317 44 | |
8318 | |
8319 $$$$ | |
8320 Hydroxyprogesterone caproate | |
8321 NPC 12051113412D | |
8322 | |
8323 34 37 0 0 0 0 999 V2000 | |
8324 0.7956 0.5384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8325 -0.0080 0.2853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8326 1.2737 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8327 1.6313 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8328 0.7956 1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8329 -0.0080 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8330 -0.7191 0.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8331 -0.0080 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8332 0.7956 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8333 2.2259 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8334 0.2009 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8335 1.4264 1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8336 -0.7191 -0.9522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8337 -1.4304 0.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8338 2.9974 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8339 2.0774 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8340 -1.4304 -0.5464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8341 -0.7191 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8342 3.1380 1.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8343 -2.1416 -0.9522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8344 -1.4304 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8345 3.8813 1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8346 -2.1416 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8347 -2.8608 -0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8348 -2.1416 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8349 4.0582 2.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8350 -2.8608 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8351 -3.5840 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8352 4.8054 2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8353 -3.5840 -1.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8354 -4.3113 -2.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8355 -0.0080 -1.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8356 -1.4425 -1.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8357 -0.7191 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8358 1 2 1 0 0 0 0 | |
8359 1 3 1 0 0 0 0 | |
8360 1 4 1 6 0 0 0 | |
8361 1 5 1 1 0 0 0 | |
8362 2 6 1 0 0 0 0 | |
8363 2 7 1 0 0 0 0 | |
8364 2 8 1 1 0 0 0 | |
8365 3 9 1 0 0 0 0 | |
8366 4 10 1 0 0 0 0 | |
8367 5 11 1 0 0 0 0 | |
8368 5 12 2 0 0 0 0 | |
8369 6 13 1 0 0 0 0 | |
8370 7 14 1 0 0 0 0 | |
8371 10 15 1 0 0 0 0 | |
8372 10 16 2 0 0 0 0 | |
8373 13 17 1 0 0 0 0 | |
8374 13 18 1 0 0 0 0 | |
8375 15 19 1 0 0 0 0 | |
8376 17 20 1 0 0 0 0 | |
8377 18 21 1 0 0 0 0 | |
8378 19 22 1 0 0 0 0 | |
8379 20 23 1 0 0 0 0 | |
8380 20 24 1 0 0 0 0 | |
8381 20 25 1 1 0 0 0 | |
8382 22 26 1 0 0 0 0 | |
8383 23 27 2 0 0 0 0 | |
8384 24 28 1 0 0 0 0 | |
8385 26 29 1 0 0 0 0 | |
8386 27 30 1 0 0 0 0 | |
8387 30 31 2 0 0 0 0 | |
8388 6 9 1 0 0 0 0 | |
8389 14 17 1 0 0 0 0 | |
8390 21 23 1 0 0 0 0 | |
8391 28 30 1 0 0 0 0 | |
8392 6 32 1 6 0 0 0 | |
8393 17 33 1 6 0 0 0 | |
8394 13 34 1 1 0 0 0 | |
8395 M END | |
8396 > <Name> | |
8397 Hydroxyprogesterone caproate | |
8398 | |
8399 > <MolecularFormula> | |
8400 C27H40O4 | |
8401 | |
8402 > <MolecularWeight> | |
8403 428.60 | |
8404 | |
8405 > <ExactMass> | |
8406 428.2927 | |
8407 | |
8408 > <HeavyAtoms> | |
8409 31 | |
8410 | |
8411 > <Rings> | |
8412 4 | |
8413 | |
8414 > <AromaticRings> | |
8415 0 | |
8416 | |
8417 > <MolecularVolume> | |
8418 450.82 | |
8419 | |
8420 > <RotatableBonds> | |
8421 7 | |
8422 | |
8423 > <HydrogenBondDonors> | |
8424 0 | |
8425 | |
8426 > <HydrogenBondAcceptors> | |
8427 4 | |
8428 | |
8429 > <SLogP> | |
8430 6.26 | |
8431 | |
8432 > <SMR> | |
8433 120.87 | |
8434 | |
8435 > <TPSA> | |
8436 60.44 | |
8437 | |
8438 > <Fsp3Carbons> | |
8439 0.81 | |
8440 | |
8441 > <Sp3Carbons> | |
8442 22 | |
8443 | |
8444 > <MolecularComplexity> | |
8445 39 | |
8446 | |
8447 $$$$ | |
8448 Triclabendazole | |
8449 NPC 12051113412D | |
8450 | |
8451 21 23 0 0 0 0 999 V2000 | |
8452 3.5136 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8453 3.1011 -0.9769 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8454 2.2761 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8455 1.7912 -0.3094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8456 1.0066 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8457 0.2921 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8458 -0.4223 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8459 -1.1368 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8460 -1.1368 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8461 -0.4223 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8462 -0.4223 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8463 -1.1368 2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8464 -1.8513 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8465 -2.5658 2.3231 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8466 -1.8513 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8467 -2.5658 0.6731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8468 -0.4223 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8469 -1.1368 -1.8019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8470 0.2921 -1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8471 1.0066 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8472 1.7912 -1.6443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8473 1 2 1 0 0 0 0 | |
8474 2 3 1 0 0 0 0 | |
8475 3 4 2 0 0 0 0 | |
8476 4 5 1 0 0 0 0 | |
8477 5 6 1 0 0 0 0 | |
8478 6 7 2 0 0 0 0 | |
8479 7 8 1 0 0 0 0 | |
8480 8 9 1 0 0 0 0 | |
8481 9 10 1 0 0 0 0 | |
8482 10 11 2 0 0 0 0 | |
8483 11 12 1 0 0 0 0 | |
8484 12 13 2 0 0 0 0 | |
8485 13 14 1 0 0 0 0 | |
8486 13 15 1 0 0 0 0 | |
8487 9 15 2 0 0 0 0 | |
8488 15 16 1 0 0 0 0 | |
8489 7 17 1 0 0 0 0 | |
8490 17 18 1 0 0 0 0 | |
8491 17 19 2 0 0 0 0 | |
8492 19 20 1 0 0 0 0 | |
8493 5 20 2 0 0 0 0 | |
8494 20 21 1 0 0 0 0 | |
8495 3 21 1 0 0 0 0 | |
8496 M END | |
8497 > <Name> | |
8498 Triclabendazole | |
8499 | |
8500 > <MolecularFormula> | |
8501 C14H9Cl3N2OS | |
8502 | |
8503 > <MolecularWeight> | |
8504 359.66 | |
8505 | |
8506 > <ExactMass> | |
8507 357.9501 | |
8508 | |
8509 > <HeavyAtoms> | |
8510 21 | |
8511 | |
8512 > <Rings> | |
8513 3 | |
8514 | |
8515 > <AromaticRings> | |
8516 3 | |
8517 | |
8518 > <MolecularVolume> | |
8519 257.43 | |
8520 | |
8521 > <RotatableBonds> | |
8522 3 | |
8523 | |
8524 > <HydrogenBondDonors> | |
8525 1 | |
8526 | |
8527 > <HydrogenBondAcceptors> | |
8528 3 | |
8529 | |
8530 > <SLogP> | |
8531 5.88 | |
8532 | |
8533 > <SMR> | |
8534 89.35 | |
8535 | |
8536 > <TPSA> | |
8537 37.91 | |
8538 | |
8539 > <Fsp3Carbons> | |
8540 0.07 | |
8541 | |
8542 > <Sp3Carbons> | |
8543 1 | |
8544 | |
8545 > <MolecularComplexity> | |
8546 61 | |
8547 | |
8548 $$$$ | |
8549 Eprosartan | |
8550 NPC 12051113412D | |
8551 | |
8552 30 32 0 0 0 0 999 V2000 | |
8553 -4.7391 -3.8584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8554 -5.5629 -3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8555 -5.7765 -3.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8556 -5.0846 -2.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8557 -4.4434 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8558 -2.0527 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8559 -2.1818 -3.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8560 -1.4467 -3.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8561 -0.8634 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8562 -1.2379 -2.3185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8563 2.4321 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8564 1.6082 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8565 1.1589 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8566 0.3351 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8567 -0.0395 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8568 0.4098 -2.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8569 1.2337 -2.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8570 2.8067 -0.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8571 2.8814 -2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8572 -0.8634 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8573 -0.0485 -3.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8574 0.2471 -3.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8575 1.0620 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8576 1.3576 -4.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8577 -2.6361 -1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8578 -3.4330 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8579 -4.0164 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8580 -3.6465 -2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8581 -4.8132 -1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8582 -3.8028 -0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8583 1 2 1 0 0 0 0 | |
8584 15 16 1 0 0 0 0 | |
8585 3 4 1 0 0 0 0 | |
8586 16 17 2 0 0 0 0 | |
8587 17 12 1 0 0 0 0 | |
8588 7 8 1 0 0 0 0 | |
8589 11 18 2 0 0 0 0 | |
8590 8 9 2 0 0 0 0 | |
8591 11 19 1 0 0 0 0 | |
8592 9 10 1 0 0 0 0 | |
8593 15 20 1 0 0 0 0 | |
8594 20 10 1 0 0 0 0 | |
8595 10 6 1 0 0 0 0 | |
8596 9 21 1 0 0 0 0 | |
8597 5 1 1 0 0 0 0 | |
8598 21 22 1 0 0 0 0 | |
8599 6 7 2 0 0 0 0 | |
8600 22 23 1 0 0 0 0 | |
8601 11 12 1 0 0 0 0 | |
8602 23 24 1 0 0 0 0 | |
8603 6 25 1 0 0 0 0 | |
8604 12 13 2 0 0 0 0 | |
8605 25 26 2 0 0 0 0 | |
8606 4 5 2 0 0 0 0 | |
8607 26 27 1 0 0 0 0 | |
8608 13 14 1 0 0 0 0 | |
8609 26 28 1 0 0 0 0 | |
8610 2 3 2 0 0 0 0 | |
8611 27 29 1 0 0 0 0 | |
8612 14 15 2 0 0 0 0 | |
8613 27 30 2 0 0 0 0 | |
8614 28 5 1 0 0 0 0 | |
8615 M END | |
8616 > <Name> | |
8617 Eprosartan | |
8618 | |
8619 > <MolecularFormula> | |
8620 C23H24N2O4S | |
8621 | |
8622 > <MolecularWeight> | |
8623 424.51 | |
8624 | |
8625 > <ExactMass> | |
8626 424.1457 | |
8627 | |
8628 > <HeavyAtoms> | |
8629 30 | |
8630 | |
8631 > <Rings> | |
8632 3 | |
8633 | |
8634 > <AromaticRings> | |
8635 3 | |
8636 | |
8637 > <MolecularVolume> | |
8638 385.95 | |
8639 | |
8640 > <RotatableBonds> | |
8641 10 | |
8642 | |
8643 > <HydrogenBondDonors> | |
8644 2 | |
8645 | |
8646 > <HydrogenBondAcceptors> | |
8647 6 | |
8648 | |
8649 > <SLogP> | |
8650 4.74 | |
8651 | |
8652 > <SMR> | |
8653 116.98 | |
8654 | |
8655 > <TPSA> | |
8656 92.42 | |
8657 | |
8658 > <Fsp3Carbons> | |
8659 0.26 | |
8660 | |
8661 > <Sp3Carbons> | |
8662 6 | |
8663 | |
8664 > <MolecularComplexity> | |
8665 58 | |
8666 | |
8667 $$$$ | |
8668 Nifurfoline | |
8669 NPC 12051113412D | |
8670 | |
8671 24 26 0 0 0 0 999 V2000 | |
8672 6.2729 -0.4099 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 | |
8673 5.5585 -0.8224 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
8674 4.8440 -0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8675 5.5585 -1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8676 6.2259 -2.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8677 5.9710 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8678 5.1460 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8679 4.8910 -2.1323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8680 4.6611 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8681 3.8406 -3.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8682 3.3556 -4.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8683 3.6106 -4.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8684 2.9431 -5.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8685 2.9431 -6.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8686 2.2757 -4.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8687 1.4911 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8688 0.8780 -4.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8689 0.0934 -4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8690 -0.5197 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8691 -0.3482 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8692 0.4364 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8693 1.0495 -3.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8694 2.5306 -4.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8695 2.0457 -3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8696 1 2 1 0 0 0 0 | |
8697 2 3 2 0 0 0 0 | |
8698 2 4 1 0 0 0 0 | |
8699 4 5 2 0 0 0 0 | |
8700 5 6 1 0 0 0 0 | |
8701 6 7 2 0 0 0 0 | |
8702 7 8 1 0 0 0 0 | |
8703 4 8 1 0 0 0 0 | |
8704 7 9 1 0 0 0 0 | |
8705 9 10 2 0 0 0 0 | |
8706 10 11 1 0 0 0 0 | |
8707 11 12 1 0 0 0 0 | |
8708 12 13 1 0 0 0 0 | |
8709 13 14 2 0 0 0 0 | |
8710 13 15 1 0 0 0 0 | |
8711 15 16 1 0 0 0 0 | |
8712 16 17 1 0 0 0 0 | |
8713 17 18 1 0 0 0 0 | |
8714 18 19 1 0 0 0 0 | |
8715 19 20 1 0 0 0 0 | |
8716 20 21 1 0 0 0 0 | |
8717 21 22 1 0 0 0 0 | |
8718 17 22 1 0 0 0 0 | |
8719 15 23 1 0 0 0 0 | |
8720 11 23 1 0 0 0 0 | |
8721 23 24 2 0 0 0 0 | |
8722 M CHG 2 1 -1 2 1 | |
8723 M END | |
8724 > <Name> | |
8725 Nifurfoline | |
8726 | |
8727 > <MolecularFormula> | |
8728 C13H15N5O6 | |
8729 | |
8730 > <MolecularWeight> | |
8731 337.29 | |
8732 | |
8733 > <ExactMass> | |
8734 337.1022 | |
8735 | |
8736 > <HeavyAtoms> | |
8737 24 | |
8738 | |
8739 > <Rings> | |
8740 3 | |
8741 | |
8742 > <AromaticRings> | |
8743 1 | |
8744 | |
8745 > <MolecularVolume> | |
8746 277.38 | |
8747 | |
8748 > <RotatableBonds> | |
8749 5 | |
8750 | |
8751 > <HydrogenBondDonors> | |
8752 0 | |
8753 | |
8754 > <HydrogenBondAcceptors> | |
8755 11 | |
8756 | |
8757 > <SLogP> | |
8758 1.50 | |
8759 | |
8760 > <SMR> | |
8761 81.61 | |
8762 | |
8763 > <TPSA> | |
8764 123.80 | |
8765 | |
8766 > <Fsp3Carbons> | |
8767 0.46 | |
8768 | |
8769 > <Sp3Carbons> | |
8770 6 | |
8771 | |
8772 > <MolecularComplexity> | |
8773 74 | |
8774 | |
8775 $$$$ | |
8776 Clometocillin | |
8777 NPC 12051113412D | |
8778 | |
8779 28 30 0 0 0 0 999 V2000 | |
8780 8.9237 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8781 8.4388 -2.7784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8782 7.6542 -3.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8783 7.6542 -3.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8784 6.8292 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8785 6.8292 -3.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8786 6.2459 -2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8787 9.7274 -3.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8788 9.6759 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8789 8.6636 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8790 8.0884 -1.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8791 9.4634 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8792 7.6569 -4.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8793 6.2458 -4.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8794 5.5250 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8795 4.8083 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8796 4.0917 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8797 5.5276 -3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8798 4.8065 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8799 5.3875 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8800 4.0934 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8801 3.3775 -2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8802 2.6610 -3.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8803 2.6647 -4.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8804 3.3811 -4.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8805 1.9454 -2.7843 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8806 1.9523 -4.4420 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
8807 8.4388 -4.1132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
8808 4 5 1 0 0 0 0 | |
8809 3 13 1 1 0 0 0 | |
8810 5 6 1 0 0 0 0 | |
8811 6 14 1 6 0 0 0 | |
8812 6 3 1 0 0 0 0 | |
8813 14 15 1 0 0 0 0 | |
8814 15 16 1 0 0 0 0 | |
8815 5 7 2 0 0 0 0 | |
8816 16 17 1 0 0 0 0 | |
8817 15 18 2 0 0 0 0 | |
8818 1 8 1 0 0 0 0 | |
8819 16 19 1 0 0 0 0 | |
8820 19 20 1 0 0 0 0 | |
8821 1 9 1 0 0 0 0 | |
8822 17 21 2 0 0 0 0 | |
8823 21 22 1 0 0 0 0 | |
8824 2 10 1 1 0 0 0 | |
8825 22 23 2 0 0 0 0 | |
8826 23 24 1 0 0 0 0 | |
8827 10 11 1 0 0 0 0 | |
8828 24 25 2 0 0 0 0 | |
8829 25 17 1 0 0 0 0 | |
8830 23 26 1 0 0 0 0 | |
8831 10 12 2 0 0 0 0 | |
8832 24 27 1 0 0 0 0 | |
8833 3 28 1 0 0 0 0 | |
8834 4 3 1 0 0 0 0 | |
8835 2 4 1 0 0 0 0 | |
8836 28 1 1 0 0 0 0 | |
8837 2 1 1 0 0 0 0 | |
8838 M END | |
8839 > <Name> | |
8840 Clometocillin | |
8841 | |
8842 > <MolecularFormula> | |
8843 C17H18Cl2N2O5S | |
8844 | |
8845 > <MolecularWeight> | |
8846 433.31 | |
8847 | |
8848 > <ExactMass> | |
8849 432.0313 | |
8850 | |
8851 > <HeavyAtoms> | |
8852 27 | |
8853 | |
8854 > <Rings> | |
8855 3 | |
8856 | |
8857 > <AromaticRings> | |
8858 1 | |
8859 | |
8860 > <MolecularVolume> | |
8861 353.72 | |
8862 | |
8863 > <RotatableBonds> | |
8864 5 | |
8865 | |
8866 > <HydrogenBondDonors> | |
8867 2 | |
8868 | |
8869 > <HydrogenBondAcceptors> | |
8870 7 | |
8871 | |
8872 > <SLogP> | |
8873 3.46 | |
8874 | |
8875 > <SMR> | |
8876 103.92 | |
8877 | |
8878 > <TPSA> | |
8879 95.94 | |
8880 | |
8881 > <Fsp3Carbons> | |
8882 0.47 | |
8883 | |
8884 > <Sp3Carbons> | |
8885 8 | |
8886 | |
8887 > <MolecularComplexity> | |
8888 66 | |
8889 | |
8890 $$$$ | |
8891 Hydrocortamate | |
8892 NPC 12051113412D | |
8893 | |
8894 37 40 0 0 0 0 999 V2000 | |
8895 2.5079 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8896 2.5079 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8897 3.3021 -0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8898 1.7959 -0.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8899 2.5046 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8900 1.7959 -2.0360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8901 3.3021 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8902 3.7909 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8903 3.2955 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8904 4.2045 -0.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8905 1.0935 -0.7989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
8906 1.0935 -1.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8907 1.7959 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8908 3.8665 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8909 2.6358 0.6876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8910 0.3684 -0.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8911 0.3684 -2.0360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
8912 1.0935 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8913 3.8665 1.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8914 0.3684 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8915 -0.3471 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8916 0.3684 -1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8917 4.6147 1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8918 -0.3471 -3.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8919 -1.0591 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8920 5.2513 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8921 4.6147 2.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8922 -1.0591 -2.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8923 5.9470 1.5802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
8924 -1.7779 -3.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
8925 6.5836 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8926 5.9470 2.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8927 7.2662 1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8928 6.6131 2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8929 1.0865 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8930 1.7884 -1.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8931 2.5020 -2.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
8932 1 4 1 0 0 0 0 | |
8933 1 5 1 1 0 0 0 | |
8934 2 6 1 0 0 0 0 | |
8935 2 7 1 0 0 0 0 | |
8936 3 8 1 0 0 0 0 | |
8937 3 9 1 0 0 0 0 | |
8938 3 10 1 6 0 0 0 | |
8939 4 11 1 0 0 0 0 | |
8940 6 12 1 0 0 0 0 | |
8941 6 13 1 0 0 0 0 | |
8942 9 14 1 0 0 0 0 | |
8943 9 15 2 0 0 0 0 | |
8944 11 16 1 1 0 0 0 | |
8945 12 17 1 0 0 0 0 | |
8946 13 18 1 0 0 0 0 | |
8947 14 19 1 0 0 0 0 | |
8948 17 20 1 0 0 0 0 | |
8949 17 21 1 0 0 0 0 | |
8950 17 22 1 1 0 0 0 | |
8951 19 23 1 0 0 0 0 | |
8952 20 24 2 0 0 0 0 | |
8953 21 25 1 0 0 0 0 | |
8954 23 26 1 0 0 0 0 | |
8955 23 27 2 0 0 0 0 | |
8956 24 28 1 0 0 0 0 | |
8957 26 29 1 0 0 0 0 | |
8958 28 30 2 0 0 0 0 | |
8959 29 31 1 0 0 0 0 | |
8960 29 32 1 0 0 0 0 | |
8961 31 33 1 0 0 0 0 | |
8962 32 34 1 0 0 0 0 | |
8963 7 8 1 0 0 0 0 | |
8964 11 12 1 0 0 0 0 | |
8965 18 20 1 0 0 0 0 | |
8966 25 28 1 0 0 0 0 | |
8967 12 35 1 6 0 0 0 | |
8968 6 36 1 1 0 0 0 | |
8969 1 2 1 0 0 0 0 | |
8970 2 37 1 6 0 0 0 | |
8971 1 3 1 0 0 0 0 | |
8972 M END | |
8973 > <Name> | |
8974 Hydrocortamate | |
8975 | |
8976 > <MolecularFormula> | |
8977 C27H41NO6 | |
8978 | |
8979 > <MolecularWeight> | |
8980 475.62 | |
8981 | |
8982 > <ExactMass> | |
8983 475.2934 | |
8984 | |
8985 > <HeavyAtoms> | |
8986 34 | |
8987 | |
8988 > <Rings> | |
8989 4 | |
8990 | |
8991 > <AromaticRings> | |
8992 0 | |
8993 | |
8994 > <MolecularVolume> | |
8995 479.40 | |
8996 | |
8997 > <RotatableBonds> | |
8998 8 | |
8999 | |
9000 > <HydrogenBondDonors> | |
9001 2 | |
9002 | |
9003 > <HydrogenBondAcceptors> | |
9004 7 | |
9005 | |
9006 > <SLogP> | |
9007 4.39 | |
9008 | |
9009 > <SMR> | |
9010 129.79 | |
9011 | |
9012 > <TPSA> | |
9013 104.14 | |
9014 | |
9015 > <Fsp3Carbons> | |
9016 0.81 | |
9017 | |
9018 > <Sp3Carbons> | |
9019 22 | |
9020 | |
9021 > <MolecularComplexity> | |
9022 59 | |
9023 | |
9024 $$$$ | |
9025 Medrysone | |
9026 NPC 12051113412D | |
9027 | |
9028 28 31 0 0 0 0 999 V2000 | |
9029 -0.3301 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9030 0.3728 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9031 -1.0444 -0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9032 -0.3301 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9033 1.0843 -0.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9034 0.3728 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9035 -1.0444 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9036 -1.7617 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9037 -1.0444 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9038 0.3728 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9039 -1.0444 1.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9040 1.0843 0.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9041 1.8783 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9042 -0.3301 -1.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9043 -1.7617 -1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9044 -2.4759 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9045 1.8783 1.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9046 1.0843 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9047 2.3934 0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9048 -0.3301 -2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9049 -2.4759 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9050 2.1259 1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9051 -3.1788 -1.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9052 1.6534 2.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9053 2.8487 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9054 0.3728 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9055 1.0843 -0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9056 -0.3301 -0.8904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9057 1 2 1 0 0 0 0 | |
9058 1 3 1 0 0 0 0 | |
9059 1 4 1 0 0 0 0 | |
9060 2 5 1 0 0 0 0 | |
9061 2 6 1 0 0 0 0 | |
9062 3 7 1 0 0 0 0 | |
9063 3 8 1 0 0 0 0 | |
9064 3 9 1 1 0 0 0 | |
9065 4 10 1 0 0 0 0 | |
9066 4 11 1 1 0 0 0 | |
9067 5 12 1 0 0 0 0 | |
9068 5 13 1 0 0 0 0 | |
9069 6 14 1 0 0 0 0 | |
9070 7 15 2 0 0 0 0 | |
9071 8 16 1 0 0 0 0 | |
9072 12 17 1 0 0 0 0 | |
9073 12 18 1 1 0 0 0 | |
9074 13 19 1 0 0 0 0 | |
9075 14 20 1 6 0 0 0 | |
9076 15 21 1 0 0 0 0 | |
9077 17 22 1 1 0 0 0 | |
9078 21 23 2 0 0 0 0 | |
9079 22 24 1 0 0 0 0 | |
9080 22 25 2 0 0 0 0 | |
9081 7 14 1 0 0 0 0 | |
9082 10 12 1 0 0 0 0 | |
9083 16 21 1 0 0 0 0 | |
9084 17 19 1 0 0 0 0 | |
9085 2 26 1 1 0 0 0 | |
9086 5 27 1 6 0 0 0 | |
9087 1 28 1 6 0 0 0 | |
9088 M END | |
9089 > <Name> | |
9090 Medrysone | |
9091 | |
9092 > <MolecularFormula> | |
9093 C22H32O3 | |
9094 | |
9095 > <MolecularWeight> | |
9096 344.49 | |
9097 | |
9098 > <ExactMass> | |
9099 344.2351 | |
9100 | |
9101 > <HeavyAtoms> | |
9102 25 | |
9103 | |
9104 > <Rings> | |
9105 4 | |
9106 | |
9107 > <AromaticRings> | |
9108 0 | |
9109 | |
9110 > <MolecularVolume> | |
9111 358.17 | |
9112 | |
9113 > <RotatableBonds> | |
9114 1 | |
9115 | |
9116 > <HydrogenBondDonors> | |
9117 1 | |
9118 | |
9119 > <HydrogenBondAcceptors> | |
9120 3 | |
9121 | |
9122 > <SLogP> | |
9123 4.23 | |
9124 | |
9125 > <SMR> | |
9126 97.33 | |
9127 | |
9128 > <TPSA> | |
9129 54.37 | |
9130 | |
9131 > <Fsp3Carbons> | |
9132 0.82 | |
9133 | |
9134 > <Sp3Carbons> | |
9135 18 | |
9136 | |
9137 > <MolecularComplexity> | |
9138 40 | |
9139 | |
9140 $$$$ | |
9141 Desoxycorticosterone acetate | |
9142 NPC 12051113412D | |
9143 | |
9144 30 33 0 0 1 0 999 V2000 | |
9145 3.9131 1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9146 3.3610 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9147 3.6160 3.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9148 2.5541 2.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9149 2.2991 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9150 1.4922 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9151 0.9401 1.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9152 1.2372 0.5380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9153 1.7222 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9154 1.2372 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9155 0.4526 -0.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9156 -0.2619 -0.9545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9157 -0.2619 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9158 -0.9763 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9159 -1.6908 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9160 -2.4053 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9161 -3.1197 -1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9162 -3.8342 -2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9163 -3.1197 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9164 -2.4053 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9165 -1.6908 -0.9545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9166 -1.6908 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9167 -0.9763 -0.5420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9168 -0.9763 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9169 -0.2619 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9170 0.4526 0.2830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9171 0.3939 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9172 -0.9763 -1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9173 -0.2619 -0.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9174 0.4526 -1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9175 1 2 1 0 0 0 0 | |
9176 2 3 2 0 0 0 0 | |
9177 2 4 1 0 0 0 0 | |
9178 4 5 1 0 0 0 0 | |
9179 5 6 1 0 0 0 0 | |
9180 6 7 2 0 0 0 0 | |
9181 8 6 1 1 0 0 0 | |
9182 8 9 1 0 0 0 0 | |
9183 9 10 1 0 0 0 0 | |
9184 10 11 1 0 0 0 0 | |
9185 11 12 1 0 0 0 0 | |
9186 12 13 1 0 0 0 0 | |
9187 13 14 1 0 0 0 0 | |
9188 14 15 1 0 0 0 0 | |
9189 15 16 2 0 0 0 0 | |
9190 16 17 1 0 0 0 0 | |
9191 17 18 2 0 0 0 0 | |
9192 17 19 1 0 0 0 0 | |
9193 19 20 1 0 0 0 0 | |
9194 20 21 1 0 0 0 0 | |
9195 15 21 1 0 0 0 0 | |
9196 21 22 1 1 0 0 0 | |
9197 21 23 1 0 0 0 0 | |
9198 12 23 1 0 0 0 0 | |
9199 23 24 1 0 0 0 0 | |
9200 24 25 1 0 0 0 0 | |
9201 25 26 1 0 0 0 0 | |
9202 8 26 1 0 0 0 0 | |
9203 11 26 1 0 0 0 0 | |
9204 26 27 1 1 0 0 0 | |
9205 23 28 1 6 0 0 0 | |
9206 12 29 1 1 0 0 0 | |
9207 11 30 1 6 0 0 0 | |
9208 M END | |
9209 > <Name> | |
9210 Desoxycorticosterone acetate | |
9211 | |
9212 > <MolecularFormula> | |
9213 C23H32O4 | |
9214 | |
9215 > <MolecularWeight> | |
9216 372.50 | |
9217 | |
9218 > <ExactMass> | |
9219 372.2301 | |
9220 | |
9221 > <HeavyAtoms> | |
9222 27 | |
9223 | |
9224 > <Rings> | |
9225 4 | |
9226 | |
9227 > <AromaticRings> | |
9228 0 | |
9229 | |
9230 > <MolecularVolume> | |
9231 381.62 | |
9232 | |
9233 > <RotatableBonds> | |
9234 4 | |
9235 | |
9236 > <HydrogenBondDonors> | |
9237 0 | |
9238 | |
9239 > <HydrogenBondAcceptors> | |
9240 4 | |
9241 | |
9242 > <SLogP> | |
9243 4.55 | |
9244 | |
9245 > <SMR> | |
9246 102.33 | |
9247 | |
9248 > <TPSA> | |
9249 60.44 | |
9250 | |
9251 > <Fsp3Carbons> | |
9252 0.78 | |
9253 | |
9254 > <Sp3Carbons> | |
9255 18 | |
9256 | |
9257 > <MolecularComplexity> | |
9258 40 | |
9259 | |
9260 $$$$ | |
9261 Sitogluside | |
9262 NPC 12051113412D | |
9263 | |
9264 44 48 0 0 0 0 999 V2000 | |
9265 -0.7591 -4.8077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9266 0.0661 -4.8036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9267 0.4709 -4.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9268 0.0589 -3.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9269 -0.7663 -3.3832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9270 -1.1796 -4.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9271 -1.1805 -2.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9272 -1.1661 -5.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9273 1.2962 -4.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9274 -2.0047 -4.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9275 0.4833 -5.5155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9276 -0.7693 -1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9277 2.0048 -3.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9278 2.7203 -4.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9279 2.7084 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9280 1.9957 -2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9281 3.4239 -2.8386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9282 3.4259 -3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9283 4.1339 -4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9284 4.8442 -3.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9285 4.1297 -2.4241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9286 4.8397 -2.8376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9287 4.8441 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9288 4.1288 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9289 5.5540 -1.6108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9290 5.5474 -2.4343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9291 6.3406 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9292 7.4286 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9293 6.6115 -0.5791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9294 7.9685 -1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9295 9.0456 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9296 9.3242 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9297 8.7842 -0.9028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9298 3.4177 -2.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9299 5.5475 -0.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9300 4.1220 -3.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9301 5.7559 -3.2302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9302 4.8348 -2.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9303 6.0734 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9304 9.0594 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9305 10.1359 -1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9306 9.8707 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9307 6.3300 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9308 6.8202 -2.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9309 21 22 1 0 0 0 0 | |
9310 6 10 1 6 0 0 0 | |
9311 3 4 1 0 0 0 0 | |
9312 2 11 1 6 0 0 0 | |
9313 4 5 1 0 0 0 0 | |
9314 21 24 1 0 0 0 0 | |
9315 22 26 1 0 0 0 0 | |
9316 25 23 1 0 0 0 0 | |
9317 23 24 1 0 0 0 0 | |
9318 7 12 1 0 0 0 0 | |
9319 5 6 1 0 0 0 0 | |
9320 9 13 1 0 0 0 0 | |
9321 13 14 1 0 0 0 0 | |
9322 5 7 1 1 0 0 0 | |
9323 1 2 1 0 0 0 0 | |
9324 27 29 1 0 0 0 0 | |
9325 30 28 1 0 0 0 0 | |
9326 28 29 1 0 0 0 0 | |
9327 13 16 1 0 0 0 0 | |
9328 14 18 1 0 0 0 0 | |
9329 17 15 1 0 0 0 0 | |
9330 15 16 1 0 0 0 0 | |
9331 30 33 1 0 0 0 0 | |
9332 31 32 1 0 0 0 0 | |
9333 32 33 1 0 0 0 0 | |
9334 17 18 1 0 0 0 0 | |
9335 17 34 1 1 0 0 0 | |
9336 1 8 1 1 0 0 0 | |
9337 25 35 1 1 0 0 0 | |
9338 1 6 1 0 0 0 0 | |
9339 21 36 1 6 0 0 0 | |
9340 3 9 1 1 0 0 0 | |
9341 26 37 1 6 0 0 0 | |
9342 2 3 1 0 0 0 0 | |
9343 22 38 1 1 0 0 0 | |
9344 17 21 1 0 0 0 0 | |
9345 29 39 1 6 0 0 0 | |
9346 18 19 2 0 0 0 0 | |
9347 33 40 1 1 0 0 0 | |
9348 19 20 1 0 0 0 0 | |
9349 32 41 1 0 0 0 0 | |
9350 20 22 1 0 0 0 0 | |
9351 40 42 1 0 0 0 0 | |
9352 26 43 1 0 0 0 0 | |
9353 25 26 1 0 0 0 0 | |
9354 27 25 1 0 0 0 0 | |
9355 43 44 1 0 0 0 0 | |
9356 27 44 1 0 0 0 0 | |
9357 M END | |
9358 > <Name> | |
9359 Sitogluside | |
9360 | |
9361 > <MolecularFormula> | |
9362 C35H60O6 | |
9363 | |
9364 > <MolecularWeight> | |
9365 576.85 | |
9366 | |
9367 > <ExactMass> | |
9368 576.4390 | |
9369 | |
9370 > <HeavyAtoms> | |
9371 41 | |
9372 | |
9373 > <Rings> | |
9374 5 | |
9375 | |
9376 > <AromaticRings> | |
9377 0 | |
9378 | |
9379 > <MolecularVolume> | |
9380 602.36 | |
9381 | |
9382 > <RotatableBonds> | |
9383 9 | |
9384 | |
9385 > <HydrogenBondDonors> | |
9386 4 | |
9387 | |
9388 > <HydrogenBondAcceptors> | |
9389 6 | |
9390 | |
9391 > <SLogP> | |
9392 7.85 | |
9393 | |
9394 > <SMR> | |
9395 164.41 | |
9396 | |
9397 > <TPSA> | |
9398 101.45 | |
9399 | |
9400 > <Fsp3Carbons> | |
9401 0.94 | |
9402 | |
9403 > <Sp3Carbons> | |
9404 33 | |
9405 | |
9406 > <MolecularComplexity> | |
9407 53 | |
9408 | |
9409 $$$$ | |
9410 Quingestrone | |
9411 NPC 12051113412D | |
9412 | |
9413 31 35 0 0 0 0 999 V2000 | |
9414 1.8512 0.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9415 1.8512 0.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9416 2.6360 1.1393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9417 1.1259 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9418 1.9296 1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9419 1.1259 -0.3464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9420 2.6360 -0.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9421 3.1232 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9422 2.8877 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9423 0.4195 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9424 0.4195 0.0622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9425 1.1259 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9426 2.3383 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9427 3.6969 2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9428 -0.3005 -0.3464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9429 0.4195 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9430 -0.3005 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9431 -1.0068 0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9432 -0.3005 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9433 -1.0068 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9434 -1.7186 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9435 -1.7186 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9436 -2.4357 -1.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9437 -3.1503 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9438 -3.9108 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9439 -3.2341 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9440 -4.4656 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9441 -4.0434 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9442 1.1259 0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9443 0.4195 -0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9444 1.8512 -0.7628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9445 1 2 1 0 0 0 0 | |
9446 1 3 1 0 0 0 0 | |
9447 1 4 1 0 0 0 0 | |
9448 1 5 1 1 0 0 0 | |
9449 2 6 1 0 0 0 0 | |
9450 2 7 1 0 0 0 0 | |
9451 3 8 1 0 0 0 0 | |
9452 3 9 1 1 0 0 0 | |
9453 4 10 1 0 0 0 0 | |
9454 6 11 1 0 0 0 0 | |
9455 6 12 1 0 0 0 0 | |
9456 9 13 1 0 0 0 0 | |
9457 9 14 2 0 0 0 0 | |
9458 11 15 1 0 0 0 0 | |
9459 12 16 1 0 0 0 0 | |
9460 15 17 1 0 0 0 0 | |
9461 15 18 1 0 0 0 0 | |
9462 15 19 1 1 0 0 0 | |
9463 17 20 1 0 0 0 0 | |
9464 18 21 1 0 0 0 0 | |
9465 20 22 2 0 0 0 0 | |
9466 22 23 1 0 0 0 0 | |
9467 23 24 1 0 0 0 0 | |
9468 24 25 1 0 0 0 0 | |
9469 24 26 1 0 0 0 0 | |
9470 25 27 1 0 0 0 0 | |
9471 26 28 1 0 0 0 0 | |
9472 7 8 1 0 0 0 0 | |
9473 10 11 1 0 0 0 0 | |
9474 16 17 2 0 0 0 0 | |
9475 21 22 1 0 0 0 0 | |
9476 27 28 1 0 0 0 0 | |
9477 6 29 1 1 0 0 0 | |
9478 11 30 1 6 0 0 0 | |
9479 2 31 1 6 0 0 0 | |
9480 M END | |
9481 > <Name> | |
9482 Quingestrone | |
9483 | |
9484 > <MolecularFormula> | |
9485 C26H38O2 | |
9486 | |
9487 > <MolecularWeight> | |
9488 382.58 | |
9489 | |
9490 > <ExactMass> | |
9491 382.2872 | |
9492 | |
9493 > <HeavyAtoms> | |
9494 28 | |
9495 | |
9496 > <Rings> | |
9497 5 | |
9498 | |
9499 > <AromaticRings> | |
9500 0 | |
9501 | |
9502 > <MolecularVolume> | |
9503 406.22 | |
9504 | |
9505 > <RotatableBonds> | |
9506 3 | |
9507 | |
9508 > <HydrogenBondDonors> | |
9509 0 | |
9510 | |
9511 > <HydrogenBondAcceptors> | |
9512 2 | |
9513 | |
9514 > <SLogP> | |
9515 6.89 | |
9516 | |
9517 > <SMR> | |
9518 113.19 | |
9519 | |
9520 > <TPSA> | |
9521 26.30 | |
9522 | |
9523 > <Fsp3Carbons> | |
9524 0.81 | |
9525 | |
9526 > <Sp3Carbons> | |
9527 21 | |
9528 | |
9529 > <MolecularComplexity> | |
9530 36 | |
9531 | |
9532 $$$$ | |
9533 Clocortolone acetate | |
9534 NPC 12051113412D | |
9535 | |
9536 33 36 0 0 0 0 999 V2000 | |
9537 0.4918 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9538 0.4918 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9539 1.2063 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9540 1.2063 -3.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9541 1.9207 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9542 2.6353 -3.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9543 3.3497 -2.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9544 3.3497 -1.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9545 4.0642 -1.3851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9546 4.8488 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9547 5.3337 -0.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9548 4.8488 -0.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9549 5.1037 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9550 4.5204 1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9551 4.0642 -0.5601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9552 4.0642 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9553 3.3497 -0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9554 2.6353 -0.5601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9555 2.6353 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9556 1.9207 -1.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9557 1.9207 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9558 -0.2227 -3.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9559 5.9006 0.6930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9560 6.1588 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9561 1.9207 -0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9562 2.6353 -3.8602 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
9563 2.6353 -2.2102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
9564 4.7339 1.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9565 5.5308 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9566 5.7443 2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9567 6.1141 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9568 3.3497 -0.9726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9569 4.0642 -2.2102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9570 1 2 1 0 0 0 0 | |
9571 2 3 2 0 0 0 0 | |
9572 1 4 1 0 0 0 0 | |
9573 4 5 2 0 0 0 0 | |
9574 5 6 1 0 0 0 0 | |
9575 6 7 1 0 0 0 0 | |
9576 7 8 1 0 0 0 0 | |
9577 8 9 1 0 0 0 0 | |
9578 9 10 1 0 0 0 0 | |
9579 10 11 1 0 0 0 0 | |
9580 11 12 1 0 0 0 0 | |
9581 12 13 1 1 0 0 0 | |
9582 13 14 1 0 0 0 0 | |
9583 12 15 1 0 0 0 0 | |
9584 9 15 1 0 0 0 0 | |
9585 15 16 1 1 0 0 0 | |
9586 15 17 1 0 0 0 0 | |
9587 17 18 1 0 0 0 0 | |
9588 18 19 1 0 0 0 0 | |
9589 8 19 1 0 0 0 0 | |
9590 19 20 1 0 0 0 0 | |
9591 3 20 1 0 0 0 0 | |
9592 5 20 1 0 0 0 0 | |
9593 20 21 1 1 0 0 0 | |
9594 1 22 2 0 0 0 0 | |
9595 13 23 2 0 0 0 0 | |
9596 11 24 1 6 0 0 0 | |
9597 18 25 1 1 0 0 0 | |
9598 6 26 1 6 0 0 0 | |
9599 19 27 1 0 0 0 0 | |
9600 29 30 2 0 0 0 0 | |
9601 29 31 1 0 0 0 0 | |
9602 28 29 1 0 0 0 0 | |
9603 14 28 1 0 0 0 0 | |
9604 8 32 1 1 0 0 0 | |
9605 9 33 1 6 0 0 0 | |
9606 M END | |
9607 > <Name> | |
9608 Clocortolone acetate | |
9609 | |
9610 > <MolecularFormula> | |
9611 C24H30ClFO5 | |
9612 | |
9613 > <MolecularWeight> | |
9614 452.94 | |
9615 | |
9616 > <ExactMass> | |
9617 452.1766 | |
9618 | |
9619 > <HeavyAtoms> | |
9620 31 | |
9621 | |
9622 > <Rings> | |
9623 4 | |
9624 | |
9625 > <AromaticRings> | |
9626 0 | |
9627 | |
9628 > <MolecularVolume> | |
9629 426.35 | |
9630 | |
9631 > <RotatableBonds> | |
9632 4 | |
9633 | |
9634 > <HydrogenBondDonors> | |
9635 1 | |
9636 | |
9637 > <HydrogenBondAcceptors> | |
9638 5 | |
9639 | |
9640 > <SLogP> | |
9641 4.71 | |
9642 | |
9643 > <SMR> | |
9644 115.08 | |
9645 | |
9646 > <TPSA> | |
9647 80.67 | |
9648 | |
9649 > <Fsp3Carbons> | |
9650 0.71 | |
9651 | |
9652 > <Sp3Carbons> | |
9653 17 | |
9654 | |
9655 > <MolecularComplexity> | |
9656 48 | |
9657 | |
9658 $$$$ | |
9659 Zorubicin | |
9660 NPC 12051113412D | |
9661 | |
9662 48 53 0 0 0 0 999 V2000 | |
9663 0.2375 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9664 0.2375 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9665 0.9520 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9666 -0.4769 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9667 -0.4769 -0.5728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9668 0.9520 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9669 1.6665 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9670 0.9520 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9671 -1.1914 0.6647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9672 -1.1914 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9673 -0.4769 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9674 1.6665 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9675 0.9520 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9676 2.3810 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9677 -1.9959 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9678 -1.7521 1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9679 -0.0644 -2.1123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9680 2.3810 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9681 3.0954 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9682 2.3810 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9683 -2.2397 1.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9684 -2.5565 0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9685 0.7606 -2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9686 -0.4769 -2.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9687 3.0954 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9688 2.3810 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9689 3.8099 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9690 -3.0441 1.8187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9691 1.1731 -2.8268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9692 -0.0644 -3.5412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9693 3.8099 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9694 4.5244 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9695 -3.2879 2.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9696 0.7606 -3.5412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9697 1.9981 -2.8268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9698 -0.4769 -4.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9699 4.5244 -0.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9700 3.8099 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9701 -4.0924 2.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9702 -2.7273 3.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9703 1.1731 -4.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9704 3.0954 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9705 -4.3362 3.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9706 -4.6530 2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9707 -5.1407 3.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9708 -5.4575 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9709 -5.7013 3.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9710 -0.8894 -2.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9711 1 2 1 0 0 0 0 | |
9712 1 3 2 0 0 0 0 | |
9713 1 4 1 0 0 0 0 | |
9714 2 5 1 0 0 0 0 | |
9715 2 6 2 0 0 0 0 | |
9716 3 7 1 0 0 0 0 | |
9717 3 8 1 0 0 0 0 | |
9718 4 9 1 0 0 0 0 | |
9719 5 10 1 0 0 0 0 | |
9720 5 11 1 1 0 0 0 | |
9721 6 12 1 0 0 0 0 | |
9722 6 13 1 0 0 0 0 | |
9723 7 14 1 0 0 0 0 | |
9724 9 15 1 6 0 0 0 | |
9725 9 16 1 1 0 0 0 | |
9726 11 17 1 0 0 0 0 | |
9727 12 18 1 0 0 0 0 | |
9728 14 19 1 0 0 0 0 | |
9729 14 20 2 0 0 0 0 | |
9730 15 21 2 0 0 0 0 | |
9731 15 22 1 0 0 0 0 | |
9732 17 23 1 0 0 0 0 | |
9733 17 24 1 0 0 0 0 | |
9734 18 25 1 0 0 0 0 | |
9735 18 26 2 0 0 0 0 | |
9736 19 27 1 0 0 0 0 | |
9737 21 28 1 0 0 0 0 | |
9738 23 29 1 0 0 0 0 | |
9739 24 30 1 0 0 0 0 | |
9740 25 31 1 0 0 0 0 | |
9741 27 32 2 0 0 0 0 | |
9742 28 33 1 0 0 0 0 | |
9743 29 34 1 0 0 0 0 | |
9744 29 35 1 1 0 0 0 | |
9745 30 36 1 1 0 0 0 | |
9746 31 37 2 0 0 0 0 | |
9747 31 38 1 0 0 0 0 | |
9748 33 39 1 0 0 0 0 | |
9749 33 40 2 0 0 0 0 | |
9750 34 41 1 1 0 0 0 | |
9751 38 42 1 0 0 0 0 | |
9752 39 43 2 0 0 0 0 | |
9753 39 44 1 0 0 0 0 | |
9754 43 45 1 0 0 0 0 | |
9755 44 46 2 0 0 0 0 | |
9756 45 47 2 0 0 0 0 | |
9757 7 12 2 0 0 0 0 | |
9758 9 10 1 0 0 0 0 | |
9759 19 25 2 0 0 0 0 | |
9760 30 34 1 0 0 0 0 | |
9761 32 37 1 0 0 0 0 | |
9762 46 47 1 0 0 0 0 | |
9763 17 48 1 1 0 0 0 | |
9764 M END | |
9765 > <Name> | |
9766 Zorubicin | |
9767 | |
9768 > <MolecularFormula> | |
9769 C34H35N3O10 | |
9770 | |
9771 > <MolecularWeight> | |
9772 645.66 | |
9773 | |
9774 > <ExactMass> | |
9775 645.2322 | |
9776 | |
9777 > <HeavyAtoms> | |
9778 47 | |
9779 | |
9780 > <Rings> | |
9781 6 | |
9782 | |
9783 > <AromaticRings> | |
9784 3 | |
9785 | |
9786 > <MolecularVolume> | |
9787 576.48 | |
9788 | |
9789 > <RotatableBonds> | |
9790 6 | |
9791 | |
9792 > <HydrogenBondDonors> | |
9793 6 | |
9794 | |
9795 > <HydrogenBondAcceptors> | |
9796 13 | |
9797 | |
9798 > <SLogP> | |
9799 3.68 | |
9800 | |
9801 > <SMR> | |
9802 169.24 | |
9803 | |
9804 > <TPSA> | |
9805 212.30 | |
9806 | |
9807 > <Fsp3Carbons> | |
9808 0.35 | |
9809 | |
9810 > <Sp3Carbons> | |
9811 12 | |
9812 | |
9813 > <MolecularComplexity> | |
9814 74 | |
9815 | |
9816 $$$$ | |
9817 Novobiocin | |
9818 NPC 12051113412D | |
9819 | |
9820 44 47 0 0 1 0 999 V2000 | |
9821 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9822 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9823 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9824 -2.8579 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9825 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9826 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9827 -4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9828 -3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9829 -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9830 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9831 -2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9832 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9833 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9834 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9835 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9836 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9837 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9838 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9839 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9840 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9841 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9842 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9843 2.8579 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
9844 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9845 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9846 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9847 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9848 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9849 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9850 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9851 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9852 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9853 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9854 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9855 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9856 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9857 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9858 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9859 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9860 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9861 -2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9862 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9863 -4.0095 -1.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9864 -4.3969 -1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9865 1 2 1 0 0 0 0 | |
9866 3 2 1 6 0 0 0 | |
9867 3 4 1 0 0 0 0 | |
9868 4 5 1 1 0 0 0 | |
9869 5 6 1 0 0 0 0 | |
9870 6 7 1 0 0 0 0 | |
9871 6 8 2 0 0 0 0 | |
9872 4 9 1 0 0 0 0 | |
9873 9 10 1 1 0 0 0 | |
9874 9 11 1 0 0 0 0 | |
9875 11 12 1 6 0 0 0 | |
9876 12 13 1 0 0 0 0 | |
9877 13 14 2 0 0 0 0 | |
9878 14 15 1 0 0 0 0 | |
9879 14 16 1 0 0 0 0 | |
9880 16 17 2 0 0 0 0 | |
9881 17 18 1 0 0 0 0 | |
9882 18 19 2 0 0 0 0 | |
9883 13 19 1 0 0 0 0 | |
9884 17 20 1 0 0 0 0 | |
9885 20 21 2 0 0 0 0 | |
9886 20 22 1 0 0 0 0 | |
9887 22 23 1 0 0 0 0 | |
9888 23 24 1 0 0 0 0 | |
9889 24 25 2 0 0 0 0 | |
9890 24 26 1 0 0 0 0 | |
9891 26 27 2 0 0 0 0 | |
9892 27 28 1 0 0 0 0 | |
9893 28 29 2 0 0 0 0 | |
9894 29 30 1 0 0 0 0 | |
9895 29 31 1 0 0 0 0 | |
9896 31 32 1 0 0 0 0 | |
9897 32 33 1 0 0 0 0 | |
9898 33 34 2 0 0 0 0 | |
9899 34 35 1 0 0 0 0 | |
9900 34 36 1 0 0 0 0 | |
9901 31 37 2 0 0 0 0 | |
9902 26 37 1 0 0 0 0 | |
9903 22 38 2 0 0 0 0 | |
9904 38 39 1 0 0 0 0 | |
9905 38 40 1 0 0 0 0 | |
9906 16 40 1 0 0 0 0 | |
9907 11 41 1 0 0 0 0 | |
9908 41 42 1 0 0 0 0 | |
9909 3 42 1 0 0 0 0 | |
9910 42 43 1 0 0 0 0 | |
9911 42 44 1 0 0 0 0 | |
9912 M END | |
9913 > <Name> | |
9914 Novobiocin | |
9915 | |
9916 > <MolecularFormula> | |
9917 C31H36N2O11 | |
9918 | |
9919 > <MolecularWeight> | |
9920 612.62 | |
9921 | |
9922 > <ExactMass> | |
9923 612.2319 | |
9924 | |
9925 > <HeavyAtoms> | |
9926 44 | |
9927 | |
9928 > <Rings> | |
9929 4 | |
9930 | |
9931 > <AromaticRings> | |
9932 3 | |
9933 | |
9934 > <MolecularVolume> | |
9935 552.37 | |
9936 | |
9937 > <RotatableBonds> | |
9938 9 | |
9939 | |
9940 > <HydrogenBondDonors> | |
9941 5 | |
9942 | |
9943 > <HydrogenBondAcceptors> | |
9944 13 | |
9945 | |
9946 > <SLogP> | |
9947 5.96 | |
9948 | |
9949 > <SMR> | |
9950 161.59 | |
9951 | |
9952 > <TPSA> | |
9953 202.08 | |
9954 | |
9955 > <Fsp3Carbons> | |
9956 0.39 | |
9957 | |
9958 > <Sp3Carbons> | |
9959 12 | |
9960 | |
9961 > <MolecularComplexity> | |
9962 69 | |
9963 | |
9964 $$$$ | |
9965 Mexrenoate | |
9966 NPC 12051113412D | |
9967 | |
9968 33 36 0 0 0 0 999 V2000 | |
9969 -0.7333 -4.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9970 -0.7333 -5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9971 -0.0213 -6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9972 -0.0213 -4.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9973 0.6911 -4.8181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9974 0.6876 -5.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9975 1.3963 -6.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9976 2.1135 -5.6491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9977 1.4033 -4.4060 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9978 2.1131 -4.8266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
9979 2.1300 -3.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9980 1.4087 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9981 2.8394 -3.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9982 2.8256 -4.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9983 3.6282 -3.3552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
9984 -1.4476 -6.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9985 0.6837 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9986 1.3961 -5.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9987 2.1049 -4.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9988 2.8174 -5.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
9989 2.8266 -6.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9990 2.8239 -6.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9991 3.5428 -5.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9992 3.5374 -7.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9993 2.8340 -2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9994 3.7566 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9995 4.5264 -2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9996 4.6550 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
9997 4.0133 -0.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9998 5.4252 -1.1267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9999 4.3969 -3.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10000 3.6058 -4.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10001 4.1019 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10002 5 9 1 0 0 0 0 | |
10003 6 7 1 0 0 0 0 | |
10004 2 16 2 0 0 0 0 | |
10005 7 8 1 0 0 0 0 | |
10006 5 17 1 1 0 0 0 | |
10007 8 10 1 0 0 0 0 | |
10008 9 18 1 6 0 0 0 | |
10009 9 10 1 0 0 0 0 | |
10010 10 19 1 1 0 0 0 | |
10011 2 3 1 0 0 0 0 | |
10012 14 20 1 6 0 0 0 | |
10013 3 6 2 0 0 0 0 | |
10014 8 21 1 6 0 0 0 | |
10015 5 4 1 0 0 0 0 | |
10016 21 22 1 0 0 0 0 | |
10017 5 6 1 0 0 0 0 | |
10018 21 23 2 0 0 0 0 | |
10019 9 12 1 0 0 0 0 | |
10020 22 24 1 0 0 0 0 | |
10021 10 14 1 0 0 0 0 | |
10022 13 25 1 1 0 0 0 | |
10023 13 11 1 0 0 0 0 | |
10024 15 26 1 0 0 0 0 | |
10025 11 12 1 0 0 0 0 | |
10026 26 27 1 0 0 0 0 | |
10027 27 28 1 0 0 0 0 | |
10028 28 29 2 0 0 0 0 | |
10029 1 2 1 0 0 0 0 | |
10030 28 30 1 0 0 0 0 | |
10031 15 31 1 1 0 0 0 | |
10032 1 4 1 0 0 0 0 | |
10033 14 32 1 0 0 0 0 | |
10034 13 14 1 0 0 0 0 | |
10035 15 13 1 0 0 0 0 | |
10036 32 33 1 0 0 0 0 | |
10037 15 33 1 0 0 0 0 | |
10038 M END | |
10039 > <Name> | |
10040 Mexrenoate | |
10041 | |
10042 > <MolecularFormula> | |
10043 C24H34O6 | |
10044 | |
10045 > <MolecularWeight> | |
10046 418.52 | |
10047 | |
10048 > <ExactMass> | |
10049 418.2355 | |
10050 | |
10051 > <HeavyAtoms> | |
10052 30 | |
10053 | |
10054 > <Rings> | |
10055 4 | |
10056 | |
10057 > <AromaticRings> | |
10058 0 | |
10059 | |
10060 > <MolecularVolume> | |
10061 416.50 | |
10062 | |
10063 > <RotatableBonds> | |
10064 5 | |
10065 | |
10066 > <HydrogenBondDonors> | |
10067 2 | |
10068 | |
10069 > <HydrogenBondAcceptors> | |
10070 6 | |
10071 | |
10072 > <SLogP> | |
10073 3.80 | |
10074 | |
10075 > <SMR> | |
10076 109.93 | |
10077 | |
10078 > <TPSA> | |
10079 100.90 | |
10080 | |
10081 > <Fsp3Carbons> | |
10082 0.79 | |
10083 | |
10084 > <Sp3Carbons> | |
10085 19 | |
10086 | |
10087 > <MolecularComplexity> | |
10088 45 | |
10089 | |
10090 $$$$ | |
10091 Trospium | |
10092 NPC 12051113412D | |
10093 | |
10094 29 33 0 0 1 0 999 V2000 | |
10095 4.4910 -2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10096 3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10097 3.3643 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10098 3.7775 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10099 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10100 2.1275 -1.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10101 1.6113 -0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10102 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10103 0.1197 -1.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10104 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10105 1.0605 -0.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10106 1.9893 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10107 0.4999 -0.1173 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 | |
10108 -0.3193 -0.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10109 -0.4796 0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10110 0.2406 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10111 0.8459 0.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10112 4.1879 -3.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10113 5.0129 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10114 5.4247 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10115 5.0115 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10116 4.1865 -4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10117 3.7747 -4.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10118 3.0612 -3.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10119 3.0604 -4.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10120 2.3455 -4.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10121 1.6315 -4.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10122 1.6323 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10123 2.3471 -2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10124 1 2 1 0 0 0 0 | |
10125 2 3 1 0 0 0 0 | |
10126 3 4 2 0 0 0 0 | |
10127 3 5 1 0 0 0 0 | |
10128 6 5 1 6 0 0 0 | |
10129 6 7 1 0 0 0 0 | |
10130 8 7 1 6 0 0 0 | |
10131 8 9 1 0 0 0 0 | |
10132 9 10 1 0 0 0 0 | |
10133 10 11 1 0 0 0 0 | |
10134 11 12 1 1 0 0 0 | |
10135 6 12 1 0 0 0 0 | |
10136 11 13 1 0 0 0 0 | |
10137 8 13 1 0 0 0 0 | |
10138 13 14 1 0 0 0 0 | |
10139 14 15 1 0 0 0 0 | |
10140 15 16 1 0 0 0 0 | |
10141 16 17 1 0 0 0 0 | |
10142 13 17 1 0 0 0 0 | |
10143 2 18 1 0 0 0 0 | |
10144 18 19 2 0 0 0 0 | |
10145 19 20 1 0 0 0 0 | |
10146 20 21 2 0 0 0 0 | |
10147 21 22 1 0 0 0 0 | |
10148 22 23 2 0 0 0 0 | |
10149 18 23 1 0 0 0 0 | |
10150 2 24 1 0 0 0 0 | |
10151 24 25 2 0 0 0 0 | |
10152 25 26 1 0 0 0 0 | |
10153 26 27 2 0 0 0 0 | |
10154 27 28 1 0 0 0 0 | |
10155 28 29 2 0 0 0 0 | |
10156 24 29 1 0 0 0 0 | |
10157 M CHG 1 13 1 | |
10158 M END | |
10159 > <Name> | |
10160 Trospium | |
10161 | |
10162 > <MolecularFormula> | |
10163 C25H30NO3+ | |
10164 | |
10165 > <MolecularWeight> | |
10166 392.51 | |
10167 | |
10168 > <ExactMass> | |
10169 392.2226 | |
10170 | |
10171 > <HeavyAtoms> | |
10172 29 | |
10173 | |
10174 > <Rings> | |
10175 5 | |
10176 | |
10177 > <AromaticRings> | |
10178 2 | |
10179 | |
10180 > <MolecularVolume> | |
10181 377.67 | |
10182 | |
10183 > <RotatableBonds> | |
10184 5 | |
10185 | |
10186 > <HydrogenBondDonors> | |
10187 1 | |
10188 | |
10189 > <HydrogenBondAcceptors> | |
10190 4 | |
10191 | |
10192 > <SLogP> | |
10193 5.20 | |
10194 | |
10195 > <SMR> | |
10196 113.55 | |
10197 | |
10198 > <TPSA> | |
10199 46.53 | |
10200 | |
10201 > <Fsp3Carbons> | |
10202 0.48 | |
10203 | |
10204 > <Sp3Carbons> | |
10205 12 | |
10206 | |
10207 > <MolecularComplexity> | |
10208 54 | |
10209 | |
10210 $$$$ | |
10211 Calcipotriol | |
10212 NPC 12051113412D | |
10213 | |
10214 30 33 0 0 1 0 999 V2000 | |
10215 0.1536 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10216 -0.3984 0.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10217 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10218 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10219 -2.2673 1.8818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10220 -2.8194 1.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10221 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10222 -3.1354 3.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10223 -2.3507 3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10224 -0.1435 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10225 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10226 -0.1435 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10227 0.6411 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10228 0.6411 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10229 0.5549 0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10230 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10231 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10232 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10233 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10234 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10235 2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10236 2.0701 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10237 2.7845 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10238 2.7845 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10239 3.4990 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10240 2.0701 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10241 1.3556 -4.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10242 0.6411 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10243 1.3556 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10244 0.6411 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10245 2 1 1 1 0 0 0 | |
10246 2 3 1 0 0 0 0 | |
10247 3 4 2 0 0 0 0 | |
10248 4 5 1 0 0 0 0 | |
10249 5 6 1 1 0 0 0 | |
10250 5 7 1 0 0 0 0 | |
10251 7 8 1 0 0 0 0 | |
10252 8 9 1 0 0 0 0 | |
10253 7 9 1 0 0 0 0 | |
10254 10 2 1 6 0 0 0 | |
10255 10 11 1 0 0 0 0 | |
10256 11 12 1 0 0 0 0 | |
10257 13 12 1 6 0 0 0 | |
10258 13 14 1 0 0 0 0 | |
10259 10 14 1 0 0 0 0 | |
10260 14 15 1 6 0 0 0 | |
10261 14 16 1 0 0 0 0 | |
10262 16 17 1 0 0 0 0 | |
10263 17 18 1 0 0 0 0 | |
10264 18 19 1 0 0 0 0 | |
10265 13 19 1 0 0 0 0 | |
10266 19 20 2 0 0 0 0 | |
10267 20 21 1 0 0 0 0 | |
10268 21 22 2 0 0 0 0 | |
10269 22 23 1 0 0 0 0 | |
10270 23 24 1 0 0 0 0 | |
10271 24 25 1 1 0 0 0 | |
10272 24 26 1 0 0 0 0 | |
10273 26 27 1 0 0 0 0 | |
10274 27 28 1 6 0 0 0 | |
10275 27 29 1 0 0 0 0 | |
10276 22 29 1 0 0 0 0 | |
10277 29 30 2 0 0 0 0 | |
10278 M END | |
10279 > <Name> | |
10280 Calcipotriol | |
10281 | |
10282 > <MolecularFormula> | |
10283 C27H40O3 | |
10284 | |
10285 > <MolecularWeight> | |
10286 412.60 | |
10287 | |
10288 > <ExactMass> | |
10289 412.2977 | |
10290 | |
10291 > <HeavyAtoms> | |
10292 30 | |
10293 | |
10294 > <Rings> | |
10295 4 | |
10296 | |
10297 > <AromaticRings> | |
10298 0 | |
10299 | |
10300 > <MolecularVolume> | |
10301 442.03 | |
10302 | |
10303 > <RotatableBonds> | |
10304 5 | |
10305 | |
10306 > <HydrogenBondDonors> | |
10307 3 | |
10308 | |
10309 > <HydrogenBondAcceptors> | |
10310 3 | |
10311 | |
10312 > <SLogP> | |
10313 5.95 | |
10314 | |
10315 > <SMR> | |
10316 123.30 | |
10317 | |
10318 > <TPSA> | |
10319 60.69 | |
10320 | |
10321 > <Fsp3Carbons> | |
10322 0.70 | |
10323 | |
10324 > <Sp3Carbons> | |
10325 19 | |
10326 | |
10327 > <MolecularComplexity> | |
10328 42 | |
10329 | |
10330 $$$$ | |
10331 Nandrolone decanoate | |
10332 NPC 12051113412D | |
10333 | |
10334 35 38 0 0 0 0 999 V2000 | |
10335 3.5053 -0.5753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10336 2.8817 -1.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10337 3.5417 0.1431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10338 4.3914 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10339 2.1853 -0.6519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10340 2.8817 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10341 2.8598 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10342 4.3622 0.5114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10343 3.3301 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10344 4.8690 -0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10345 1.4705 -1.0638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10346 2.1853 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10347 2.2071 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10348 4.3248 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10349 1.4851 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10350 0.7705 -0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10351 0.7960 -2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10352 0.0776 -1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10353 0.0776 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10354 -0.6225 -2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10355 4.0230 -1.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10356 2.8817 -0.0465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10357 2.1853 -1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10358 1.4705 0.0228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10359 5.1156 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10360 5.9086 1.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10361 6.7017 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10362 7.4948 1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10363 8.2879 1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10364 9.0810 1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10365 9.8741 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10366 10.6672 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10367 11.4603 1.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10368 12.2534 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10369 5.1122 2.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10370 5 12 1 0 0 0 0 | |
10371 6 13 1 0 0 0 0 | |
10372 8 14 1 1 0 0 0 | |
10373 11 15 1 0 0 0 0 | |
10374 11 16 1 0 0 0 0 | |
10375 15 17 2 0 0 0 0 | |
10376 16 18 1 0 0 0 0 | |
10377 17 19 1 0 0 0 0 | |
10378 19 20 2 0 0 0 0 | |
10379 7 12 1 0 0 0 0 | |
10380 8 10 1 0 0 0 0 | |
10381 13 15 1 0 0 0 0 | |
10382 18 19 1 0 0 0 0 | |
10383 1 21 1 6 0 0 0 | |
10384 2 22 1 1 0 0 0 | |
10385 5 23 1 6 0 0 0 | |
10386 11 24 1 1 0 0 0 | |
10387 14 25 1 0 0 0 0 | |
10388 1 2 1 0 0 0 0 | |
10389 25 26 1 0 0 0 0 | |
10390 1 3 1 0 0 0 0 | |
10391 26 27 1 0 0 0 0 | |
10392 1 4 1 0 0 0 0 | |
10393 27 28 1 0 0 0 0 | |
10394 2 5 1 0 0 0 0 | |
10395 28 29 1 0 0 0 0 | |
10396 2 6 1 0 0 0 0 | |
10397 29 30 1 0 0 0 0 | |
10398 3 7 1 0 0 0 0 | |
10399 30 31 1 0 0 0 0 | |
10400 3 8 1 0 0 0 0 | |
10401 31 32 1 0 0 0 0 | |
10402 3 9 1 1 0 0 0 | |
10403 32 33 1 0 0 0 0 | |
10404 4 10 1 0 0 0 0 | |
10405 33 34 1 0 0 0 0 | |
10406 5 11 1 0 0 0 0 | |
10407 25 35 2 0 0 0 0 | |
10408 M END | |
10409 > <Name> | |
10410 Nandrolone decanoate | |
10411 | |
10412 > <MolecularFormula> | |
10413 C28H44O3 | |
10414 | |
10415 > <MolecularWeight> | |
10416 428.65 | |
10417 | |
10418 > <ExactMass> | |
10419 428.3290 | |
10420 | |
10421 > <HeavyAtoms> | |
10422 31 | |
10423 | |
10424 > <Rings> | |
10425 4 | |
10426 | |
10427 > <AromaticRings> | |
10428 0 | |
10429 | |
10430 > <MolecularVolume> | |
10431 461.97 | |
10432 | |
10433 > <RotatableBonds> | |
10434 10 | |
10435 | |
10436 > <HydrogenBondDonors> | |
10437 0 | |
10438 | |
10439 > <HydrogenBondAcceptors> | |
10440 3 | |
10441 | |
10442 > <SLogP> | |
10443 7.47 | |
10444 | |
10445 > <SMR> | |
10446 125.10 | |
10447 | |
10448 > <TPSA> | |
10449 43.37 | |
10450 | |
10451 > <Fsp3Carbons> | |
10452 0.86 | |
10453 | |
10454 > <Sp3Carbons> | |
10455 24 | |
10456 | |
10457 > <MolecularComplexity> | |
10458 38 | |
10459 | |
10460 $$$$ | |
10461 Estradiol valerate | |
10462 NPC 12051113412D | |
10463 | |
10464 29 32 0 0 0 0 999 V2000 | |
10465 0.2882 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10466 -0.4151 -0.9743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10467 0.2882 0.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10468 1.0704 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10469 -1.1390 -0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10470 -0.4151 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10471 1.0704 0.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10472 -0.4151 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10473 0.3053 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10474 1.5611 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10475 -1.8424 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10476 -1.1390 0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10477 -1.1390 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10478 1.3277 1.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10479 -1.8424 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10480 -2.5594 -0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10481 2.1374 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10482 -2.5594 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10483 -3.2730 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10484 2.3844 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10485 2.6795 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10486 -3.2730 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10487 3.1872 2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10488 -3.9832 -2.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10489 3.4446 3.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10490 4.2577 3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10491 0.2813 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10492 -0.4219 -0.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10493 -1.1459 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10494 1 2 1 0 0 0 0 | |
10495 1 3 1 0 0 0 0 | |
10496 1 4 1 0 0 0 0 | |
10497 2 5 1 0 0 0 0 | |
10498 2 6 1 0 0 0 0 | |
10499 3 7 1 0 0 0 0 | |
10500 3 8 1 0 0 0 0 | |
10501 3 9 1 1 0 0 0 | |
10502 4 10 1 0 0 0 0 | |
10503 5 11 1 0 0 0 0 | |
10504 5 12 1 0 0 0 0 | |
10505 6 13 1 0 0 0 0 | |
10506 7 14 1 1 0 0 0 | |
10507 11 15 2 0 0 0 0 | |
10508 11 16 1 0 0 0 0 | |
10509 14 17 1 0 0 0 0 | |
10510 15 18 1 0 0 0 0 | |
10511 16 19 2 0 0 0 0 | |
10512 17 20 1 0 0 0 0 | |
10513 17 21 2 0 0 0 0 | |
10514 18 22 2 0 0 0 0 | |
10515 20 23 1 0 0 0 0 | |
10516 22 24 1 0 0 0 0 | |
10517 23 25 1 0 0 0 0 | |
10518 25 26 1 0 0 0 0 | |
10519 7 10 1 0 0 0 0 | |
10520 8 12 1 0 0 0 0 | |
10521 13 15 1 0 0 0 0 | |
10522 19 22 1 0 0 0 0 | |
10523 1 27 1 6 0 0 0 | |
10524 2 28 1 1 0 0 0 | |
10525 5 29 1 6 0 0 0 | |
10526 M END | |
10527 > <Name> | |
10528 Estradiol valerate | |
10529 | |
10530 > <MolecularFormula> | |
10531 C23H32O3 | |
10532 | |
10533 > <MolecularWeight> | |
10534 356.50 | |
10535 | |
10536 > <ExactMass> | |
10537 356.2351 | |
10538 | |
10539 > <HeavyAtoms> | |
10540 26 | |
10541 | |
10542 > <Rings> | |
10543 4 | |
10544 | |
10545 > <AromaticRings> | |
10546 1 | |
10547 | |
10548 > <MolecularVolume> | |
10549 361.93 | |
10550 | |
10551 > <RotatableBonds> | |
10552 5 | |
10553 | |
10554 > <HydrogenBondDonors> | |
10555 1 | |
10556 | |
10557 > <HydrogenBondAcceptors> | |
10558 3 | |
10559 | |
10560 > <SLogP> | |
10561 5.64 | |
10562 | |
10563 > <SMR> | |
10564 102.64 | |
10565 | |
10566 > <TPSA> | |
10567 46.53 | |
10568 | |
10569 > <Fsp3Carbons> | |
10570 0.70 | |
10571 | |
10572 > <Sp3Carbons> | |
10573 16 | |
10574 | |
10575 > <MolecularComplexity> | |
10576 43 | |
10577 | |
10578 $$$$ | |
10579 Cinmetacin | |
10580 NPC 12051113412D | |
10581 | |
10582 26 28 0 0 0 0 999 V2000 | |
10583 -1.2447 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10584 -1.2447 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10585 -0.4601 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10586 -1.9274 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10587 -0.4601 -0.1311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10588 -1.9274 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10589 0.0248 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10590 -0.2174 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10591 -2.6270 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10592 -0.2357 0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10593 -2.6270 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10594 0.8602 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10595 0.6219 -2.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10596 -3.3603 -1.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10597 0.5234 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10598 -0.8007 1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10599 0.8765 -3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10600 1.1588 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10601 -4.1081 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10602 1.0723 0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10603 1.8682 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10604 2.1207 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10605 2.4360 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10606 2.9630 1.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10607 3.2966 -0.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10608 3.5393 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10609 1 4 1 0 0 0 0 | |
10610 2 6 1 0 0 0 0 | |
10611 3 8 1 0 0 0 0 | |
10612 4 9 2 0 0 0 0 | |
10613 5 10 1 0 0 0 0 | |
10614 6 11 2 0 0 0 0 | |
10615 7 12 1 0 0 0 0 | |
10616 8 13 1 0 0 0 0 | |
10617 9 14 1 0 0 0 0 | |
10618 10 15 1 0 0 0 0 | |
10619 10 16 2 0 0 0 0 | |
10620 13 17 1 0 0 0 0 | |
10621 13 18 2 0 0 0 0 | |
10622 14 19 1 0 0 0 0 | |
10623 15 20 2 0 0 0 0 | |
10624 20 21 1 0 0 0 0 | |
10625 21 22 1 0 0 0 0 | |
10626 21 23 2 0 0 0 0 | |
10627 22 24 2 0 0 0 0 | |
10628 23 25 1 0 0 0 0 | |
10629 24 26 1 0 0 0 0 | |
10630 9 11 1 0 0 0 0 | |
10631 25 26 2 0 0 0 0 | |
10632 1 3 1 0 0 0 0 | |
10633 1 2 2 0 0 0 0 | |
10634 5 2 1 0 0 0 0 | |
10635 3 7 2 0 0 0 0 | |
10636 5 7 1 0 0 0 0 | |
10637 M END | |
10638 > <Name> | |
10639 Cinmetacin | |
10640 | |
10641 > <MolecularFormula> | |
10642 C21H19NO4 | |
10643 | |
10644 > <MolecularWeight> | |
10645 349.38 | |
10646 | |
10647 > <ExactMass> | |
10648 349.1314 | |
10649 | |
10650 > <HeavyAtoms> | |
10651 26 | |
10652 | |
10653 > <Rings> | |
10654 3 | |
10655 | |
10656 > <AromaticRings> | |
10657 3 | |
10658 | |
10659 > <MolecularVolume> | |
10660 321.84 | |
10661 | |
10662 > <RotatableBonds> | |
10663 5 | |
10664 | |
10665 > <HydrogenBondDonors> | |
10666 1 | |
10667 | |
10668 > <HydrogenBondAcceptors> | |
10669 5 | |
10670 | |
10671 > <SLogP> | |
10672 3.94 | |
10673 | |
10674 > <SMR> | |
10675 100.67 | |
10676 | |
10677 > <TPSA> | |
10678 68.53 | |
10679 | |
10680 > <Fsp3Carbons> | |
10681 0.14 | |
10682 | |
10683 > <Sp3Carbons> | |
10684 3 | |
10685 | |
10686 > <MolecularComplexity> | |
10687 59 | |
10688 | |
10689 $$$$ | |
10690 Dimoxaprost | |
10691 NPC 12051113412D | |
10692 | |
10693 27 27 0 0 0 0 999 V2000 | |
10694 0.3875 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10695 1.2125 -3.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10696 1.4693 -2.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10697 0.8000 -2.3375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10698 0.1349 -2.8242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10699 1.6167 -4.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10700 -0.5833 -2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10701 2.1792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10702 0.7917 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10703 0.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10704 0.0708 -0.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10705 -0.6458 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10706 -1.3625 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10707 -2.0792 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10708 -2.7958 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10709 -3.5125 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10710 -1.0625 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10711 -0.2375 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10712 0.7833 0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10713 2.8917 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10714 3.7167 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10715 4.4292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10716 5.1417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10717 5.8542 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10718 6.5667 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10719 6.5625 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10720 7.2792 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10721 13 14 1 0 0 0 0 | |
10722 5 7 1 6 0 0 0 | |
10723 14 15 1 0 0 0 0 | |
10724 2 3 1 0 0 0 0 | |
10725 15 16 1 0 0 0 0 | |
10726 3 8 1 6 0 0 0 | |
10727 12 17 1 0 0 0 0 | |
10728 3 4 1 0 0 0 0 | |
10729 12 18 1 0 0 0 0 | |
10730 4 9 1 1 0 0 0 | |
10731 11 19 1 1 0 0 0 | |
10732 4 5 1 0 0 0 0 | |
10733 8 20 1 0 0 0 0 | |
10734 9 10 2 0 0 0 0 | |
10735 20 21 2 0 0 0 0 | |
10736 5 1 1 0 0 0 0 | |
10737 21 22 1 0 0 0 0 | |
10738 10 11 1 0 0 0 0 | |
10739 22 23 1 0 0 0 0 | |
10740 1 2 1 0 0 0 0 | |
10741 23 24 1 0 0 0 0 | |
10742 11 12 1 0 0 0 0 | |
10743 24 25 1 0 0 0 0 | |
10744 2 6 2 0 0 0 0 | |
10745 25 26 2 0 0 0 0 | |
10746 12 13 1 0 0 0 0 | |
10747 25 27 1 0 0 0 0 | |
10748 M END | |
10749 > <Name> | |
10750 Dimoxaprost | |
10751 | |
10752 > <MolecularFormula> | |
10753 C21H34O6 | |
10754 | |
10755 > <MolecularWeight> | |
10756 382.49 | |
10757 | |
10758 > <ExactMass> | |
10759 382.2355 | |
10760 | |
10761 > <HeavyAtoms> | |
10762 27 | |
10763 | |
10764 > <Rings> | |
10765 1 | |
10766 | |
10767 > <AromaticRings> | |
10768 0 | |
10769 | |
10770 > <MolecularVolume> | |
10771 401.68 | |
10772 | |
10773 > <RotatableBonds> | |
10774 12 | |
10775 | |
10776 > <HydrogenBondDonors> | |
10777 3 | |
10778 | |
10779 > <HydrogenBondAcceptors> | |
10780 6 | |
10781 | |
10782 > <SLogP> | |
10783 3.88 | |
10784 | |
10785 > <SMR> | |
10786 105.28 | |
10787 | |
10788 > <TPSA> | |
10789 104.06 | |
10790 | |
10791 > <Fsp3Carbons> | |
10792 0.71 | |
10793 | |
10794 > <Sp3Carbons> | |
10795 15 | |
10796 | |
10797 > <MolecularComplexity> | |
10798 44 | |
10799 | |
10800 $$$$ | |
10801 Moxestrol | |
10802 NPC 12051113412D | |
10803 | |
10804 27 30 0 0 0 0 999 V2000 | |
10805 4.0168 -4.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10806 4.0156 -5.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10807 4.7291 -6.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10808 4.7272 -4.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10809 5.4414 -4.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10810 5.4402 -5.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10811 6.1517 -6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10812 6.8693 -5.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10813 6.1542 -4.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10814 6.8661 -4.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10815 6.8776 -3.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10816 6.1566 -3.5444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10817 7.5895 -3.5564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10818 7.5779 -4.3825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
10819 8.3779 -3.3134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
10820 3.3022 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10821 5.4462 -3.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10822 7.5824 -2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10823 8.3882 -2.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10824 9.1956 -3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10825 10.0310 -2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10826 5.4516 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10827 6.8661 -3.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10828 7.5779 -5.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10829 6.1542 -5.1923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
10830 8.3592 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10831 8.8536 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10832 9 12 1 0 0 0 0 | |
10833 10 14 1 0 0 0 0 | |
10834 13 11 1 0 0 0 0 | |
10835 11 12 1 0 0 0 0 | |
10836 2 3 1 0 0 0 0 | |
10837 3 6 2 0 0 0 0 | |
10838 1 2 2 0 0 0 0 | |
10839 5 9 1 0 0 0 0 | |
10840 6 7 1 0 0 0 0 | |
10841 7 8 1 0 0 0 0 | |
10842 2 16 1 0 0 0 0 | |
10843 8 10 1 0 0 0 0 | |
10844 12 17 1 1 0 0 0 | |
10845 9 10 1 0 0 0 0 | |
10846 13 18 1 1 0 0 0 | |
10847 5 4 2 0 0 0 0 | |
10848 15 19 1 1 0 0 0 | |
10849 4 1 1 0 0 0 0 | |
10850 15 20 1 6 0 0 0 | |
10851 5 6 1 0 0 0 0 | |
10852 20 21 3 0 0 0 0 | |
10853 17 22 1 0 0 0 0 | |
10854 10 23 1 1 0 0 0 | |
10855 14 24 1 6 0 0 0 | |
10856 9 25 1 6 0 0 0 | |
10857 14 26 1 0 0 0 0 | |
10858 13 14 1 0 0 0 0 | |
10859 15 13 1 0 0 0 0 | |
10860 26 27 1 0 0 0 0 | |
10861 15 27 1 0 0 0 0 | |
10862 M END | |
10863 > <Name> | |
10864 Moxestrol | |
10865 | |
10866 > <MolecularFormula> | |
10867 C21H26O3 | |
10868 | |
10869 > <MolecularWeight> | |
10870 326.43 | |
10871 | |
10872 > <ExactMass> | |
10873 326.1882 | |
10874 | |
10875 > <HeavyAtoms> | |
10876 24 | |
10877 | |
10878 > <Rings> | |
10879 4 | |
10880 | |
10881 > <AromaticRings> | |
10882 1 | |
10883 | |
10884 > <MolecularVolume> | |
10885 324.69 | |
10886 | |
10887 > <RotatableBonds> | |
10888 1 | |
10889 | |
10890 > <HydrogenBondDonors> | |
10891 2 | |
10892 | |
10893 > <HydrogenBondAcceptors> | |
10894 3 | |
10895 | |
10896 > <SLogP> | |
10897 3.81 | |
10898 | |
10899 > <SMR> | |
10900 93.71 | |
10901 | |
10902 > <TPSA> | |
10903 49.69 | |
10904 | |
10905 > <Fsp3Carbons> | |
10906 0.62 | |
10907 | |
10908 > <Sp3Carbons> | |
10909 13 | |
10910 | |
10911 > <MolecularComplexity> | |
10912 45 | |
10913 | |
10914 $$$$ | |
10915 Piriqualone | |
10916 NPC 12051113412D | |
10917 | |
10918 26 29 0 0 0 0 999 V2000 | |
10919 1.2229 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10920 0.5131 -1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10921 0.5171 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10922 1.2301 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10923 1.9330 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10924 1.9392 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10925 2.6495 -2.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10926 3.3542 -1.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10927 3.3440 -1.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10928 2.6332 -0.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10929 2.6558 -3.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
10930 4.0745 -2.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10931 4.0814 -3.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10932 4.8009 -3.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10933 5.5136 -3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10934 5.5022 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10935 4.7822 -1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10936 4.0548 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10937 4.7760 -1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10938 4.0444 0.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10939 4.7551 0.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10940 5.4746 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10941 6.1849 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10942 6.1748 1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10943 5.4486 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10944 4.7413 1.3773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
10945 5 6 2 0 0 0 0 | |
10946 12 13 2 0 0 0 0 | |
10947 1 2 2 0 0 0 0 | |
10948 13 14 1 0 0 0 0 | |
10949 6 7 1 0 0 0 0 | |
10950 14 15 2 0 0 0 0 | |
10951 3 4 2 0 0 0 0 | |
10952 15 16 1 0 0 0 0 | |
10953 7 8 1 0 0 0 0 | |
10954 16 17 2 0 0 0 0 | |
10955 17 12 1 0 0 0 0 | |
10956 17 19 1 0 0 0 0 | |
10957 4 6 1 0 0 0 0 | |
10958 9 18 1 0 0 0 0 | |
10959 8 9 1 0 0 0 0 | |
10960 5 1 1 0 0 0 0 | |
10961 18 20 2 0 0 0 0 | |
10962 9 10 2 0 0 0 0 | |
10963 20 21 1 0 0 0 0 | |
10964 10 5 1 0 0 0 0 | |
10965 21 22 2 0 0 0 0 | |
10966 22 23 1 0 0 0 0 | |
10967 7 11 2 0 0 0 0 | |
10968 23 24 2 0 0 0 0 | |
10969 2 3 1 0 0 0 0 | |
10970 24 25 1 0 0 0 0 | |
10971 8 12 1 0 0 0 0 | |
10972 25 26 2 0 0 0 0 | |
10973 26 21 1 0 0 0 0 | |
10974 M END | |
10975 > <Name> | |
10976 Piriqualone | |
10977 | |
10978 > <MolecularFormula> | |
10979 C22H17N3O | |
10980 | |
10981 > <MolecularWeight> | |
10982 339.39 | |
10983 | |
10984 > <ExactMass> | |
10985 339.1372 | |
10986 | |
10987 > <HeavyAtoms> | |
10988 26 | |
10989 | |
10990 > <Rings> | |
10991 4 | |
10992 | |
10993 > <AromaticRings> | |
10994 4 | |
10995 | |
10996 > <MolecularVolume> | |
10997 306.23 | |
10998 | |
10999 > <RotatableBonds> | |
11000 3 | |
11001 | |
11002 > <HydrogenBondDonors> | |
11003 0 | |
11004 | |
11005 > <HydrogenBondAcceptors> | |
11006 4 | |
11007 | |
11008 > <SLogP> | |
11009 5.16 | |
11010 | |
11011 > <SMR> | |
11012 105.35 | |
11013 | |
11014 > <TPSA> | |
11015 47.78 | |
11016 | |
11017 > <Fsp3Carbons> | |
11018 0.05 | |
11019 | |
11020 > <Sp3Carbons> | |
11021 1 | |
11022 | |
11023 > <MolecularComplexity> | |
11024 52 | |
11025 | |
11026 $$$$ | |
11027 Phenazocine | |
11028 NPC 12051113412D | |
11029 | |
11030 24 27 0 0 1 0 999 V2000 | |
11031 2.1310 0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11032 1.7132 -0.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11033 1.1634 -0.5574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11034 1.2248 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11035 0.8127 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11036 0.5633 -2.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11037 1.1196 -3.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11038 1.9253 -3.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11039 2.4817 -3.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11040 2.1748 -2.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11041 1.6184 -1.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11042 1.5820 -0.9250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11043 2.1512 -0.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11044 0.6220 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11045 0.1175 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11046 0.2444 -0.5581 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 | |
11047 -0.2917 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11048 -1.1028 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11049 -1.6389 0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11050 -2.4500 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11051 -2.9861 1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11052 -2.7110 1.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11053 -1.8999 1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11054 -1.3638 1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11055 2 1 1 6 0 0 0 | |
11056 2 3 1 0 0 0 0 | |
11057 3 4 1 0 0 0 0 | |
11058 4 5 1 0 0 0 0 | |
11059 5 6 2 0 0 0 0 | |
11060 6 7 1 0 0 0 0 | |
11061 7 8 2 0 0 0 0 | |
11062 8 9 1 0 0 0 0 | |
11063 8 10 1 0 0 0 0 | |
11064 10 11 2 0 0 0 0 | |
11065 5 11 1 0 0 0 0 | |
11066 11 12 1 0 0 0 0 | |
11067 2 12 1 0 0 0 0 | |
11068 12 13 1 1 0 0 0 | |
11069 12 14 1 0 0 0 0 | |
11070 14 15 1 0 0 0 0 | |
11071 15 16 1 0 0 0 0 | |
11072 3 16 1 1 0 0 0 | |
11073 16 17 1 0 0 0 0 | |
11074 17 18 1 0 0 0 0 | |
11075 18 19 1 0 0 0 0 | |
11076 19 20 2 0 0 0 0 | |
11077 20 21 1 0 0 0 0 | |
11078 21 22 2 0 0 0 0 | |
11079 22 23 1 0 0 0 0 | |
11080 23 24 2 0 0 0 0 | |
11081 19 24 1 0 0 0 0 | |
11082 M END | |
11083 > <Name> | |
11084 Phenazocine | |
11085 | |
11086 > <MolecularFormula> | |
11087 C22H27NO | |
11088 | |
11089 > <MolecularWeight> | |
11090 321.46 | |
11091 | |
11092 > <ExactMass> | |
11093 321.2093 | |
11094 | |
11095 > <HeavyAtoms> | |
11096 24 | |
11097 | |
11098 > <Rings> | |
11099 4 | |
11100 | |
11101 > <AromaticRings> | |
11102 2 | |
11103 | |
11104 > <MolecularVolume> | |
11105 321.87 | |
11106 | |
11107 > <RotatableBonds> | |
11108 3 | |
11109 | |
11110 > <HydrogenBondDonors> | |
11111 1 | |
11112 | |
11113 > <HydrogenBondAcceptors> | |
11114 2 | |
11115 | |
11116 > <SLogP> | |
11117 5.02 | |
11118 | |
11119 > <SMR> | |
11120 99.94 | |
11121 | |
11122 > <TPSA> | |
11123 23.47 | |
11124 | |
11125 > <Fsp3Carbons> | |
11126 0.45 | |
11127 | |
11128 > <Sp3Carbons> | |
11129 10 | |
11130 | |
11131 > <MolecularComplexity> | |
11132 54 | |
11133 | |
11134 $$$$ | |
11135 Carsatrin | |
11136 NPC 12051113412D | |
11137 | |
11138 35 39 0 0 0 0 999 V2000 | |
11139 -1.5111 -4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11140 -0.7967 -3.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11141 -0.7967 -5.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11142 -0.0822 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11143 -0.0822 -4.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11144 -1.5111 -4.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11145 -2.2958 -5.0989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11146 -2.7807 -4.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11147 -2.2958 -3.7640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11148 0.6323 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11149 0.6323 1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11150 1.3467 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11151 -0.0822 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11152 -0.0822 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11153 1.3467 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11154 2.0612 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11155 1.3467 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11156 -0.0822 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11157 -0.7967 2.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11158 -0.0822 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11159 1.3467 0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11160 2.7757 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11161 2.0612 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11162 -0.7967 3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11163 -1.5111 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11164 0.6323 -0.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11165 2.7757 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11166 -1.5111 3.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11167 0.6323 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11168 3.4902 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
11169 -2.2256 3.8186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
11170 -0.0822 -1.5439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11171 -0.0822 -2.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11172 -0.7967 -1.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11173 -0.7967 -2.7814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11174 5 2 2 0 0 0 0 | |
11175 3 4 2 0 0 0 0 | |
11176 1 6 2 0 0 0 0 | |
11177 6 7 1 0 0 0 0 | |
11178 7 8 1 0 0 0 0 | |
11179 8 9 2 0 0 0 0 | |
11180 9 1 1 0 0 0 0 | |
11181 2 1 1 0 0 0 0 | |
11182 4 5 1 0 0 0 0 | |
11183 6 3 1 0 0 0 0 | |
11184 10 11 1 0 0 0 0 | |
11185 10 12 1 0 0 0 0 | |
11186 10 13 1 0 0 0 0 | |
11187 11 14 1 0 0 0 0 | |
11188 11 15 1 0 0 0 0 | |
11189 12 16 1 0 0 0 0 | |
11190 12 17 2 0 0 0 0 | |
11191 13 18 2 0 0 0 0 | |
11192 13 19 1 0 0 0 0 | |
11193 14 20 1 0 0 0 0 | |
11194 15 21 1 0 0 0 0 | |
11195 16 22 2 0 0 0 0 | |
11196 17 23 1 0 0 0 0 | |
11197 18 24 1 0 0 0 0 | |
11198 19 25 2 0 0 0 0 | |
11199 20 26 1 0 0 0 0 | |
11200 22 27 1 0 0 0 0 | |
11201 24 28 2 0 0 0 0 | |
11202 26 29 1 0 0 0 0 | |
11203 27 30 1 0 0 0 0 | |
11204 28 31 1 0 0 0 0 | |
11205 29 32 1 0 0 0 0 | |
11206 32 33 1 0 0 0 0 | |
11207 32 34 1 1 0 0 0 | |
11208 33 35 1 0 0 0 0 | |
11209 21 26 1 0 0 0 0 | |
11210 23 27 2 0 0 0 0 | |
11211 25 28 1 0 0 0 0 | |
11212 35 2 1 0 0 0 0 | |
11213 M END | |
11214 > <Name> | |
11215 Carsatrin | |
11216 | |
11217 > <MolecularFormula> | |
11218 C25H26F2N6OS | |
11219 | |
11220 > <MolecularWeight> | |
11221 496.58 | |
11222 | |
11223 > <ExactMass> | |
11224 496.1857 | |
11225 | |
11226 > <HeavyAtoms> | |
11227 35 | |
11228 | |
11229 > <Rings> | |
11230 5 | |
11231 | |
11232 > <AromaticRings> | |
11233 4 | |
11234 | |
11235 > <MolecularVolume> | |
11236 414.70 | |
11237 | |
11238 > <RotatableBonds> | |
11239 8 | |
11240 | |
11241 > <HydrogenBondDonors> | |
11242 2 | |
11243 | |
11244 > <HydrogenBondAcceptors> | |
11245 7 | |
11246 | |
11247 > <SLogP> | |
11248 5.33 | |
11249 | |
11250 > <SMR> | |
11251 134.45 | |
11252 | |
11253 > <TPSA> | |
11254 81.17 | |
11255 | |
11256 > <Fsp3Carbons> | |
11257 0.32 | |
11258 | |
11259 > <Sp3Carbons> | |
11260 8 | |
11261 | |
11262 > <MolecularComplexity> | |
11263 69 | |
11264 | |
11265 $$$$ | |
11266 Hydrocortisone cypionate | |
11267 NPC 12051113412D | |
11268 | |
11269 35 39 0 0 1 0 999 V2000 | |
11270 4.0984 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11271 3.5399 0.3219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11272 4.3218 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11273 4.4849 1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11274 5.2668 1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11275 3.8661 1.9394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11276 3.0842 1.6762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11277 2.4653 2.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11278 2.6284 3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11279 3.4103 3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11280 3.5734 4.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11281 4.3553 4.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11282 4.5183 5.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11283 4.9741 3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11284 4.8110 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11285 4.0291 2.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11286 4.6480 2.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11287 2.9211 0.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11288 2.2110 0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11289 2.3909 -0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11290 3.2123 -0.4352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11291 3.2296 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11292 3.9268 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11293 3.9268 -1.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11294 4.6412 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11295 5.3557 -0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11296 6.0702 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11297 6.0702 0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11298 6.7846 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11299 7.4991 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11300 8.2136 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11301 8.9673 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11302 9.5193 -1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11303 9.1068 -1.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11304 8.2998 -1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11305 2 1 1 1 0 0 0 | |
11306 2 3 1 0 0 0 0 | |
11307 3 4 1 0 0 0 0 | |
11308 4 5 1 1 0 0 0 | |
11309 4 6 1 0 0 0 0 | |
11310 6 7 1 0 0 0 0 | |
11311 7 8 1 6 0 0 0 | |
11312 8 9 1 0 0 0 0 | |
11313 9 10 1 0 0 0 0 | |
11314 10 11 2 0 0 0 0 | |
11315 11 12 1 0 0 0 0 | |
11316 12 13 2 0 0 0 0 | |
11317 12 14 1 0 0 0 0 | |
11318 14 15 1 0 0 0 0 | |
11319 15 16 1 0 0 0 0 | |
11320 6 16 1 1 0 0 0 | |
11321 10 16 1 0 0 0 0 | |
11322 16 17 1 1 0 0 0 | |
11323 7 18 1 0 0 0 0 | |
11324 2 18 1 0 0 0 0 | |
11325 18 19 1 1 0 0 0 | |
11326 19 20 1 0 0 0 0 | |
11327 20 21 1 0 0 0 0 | |
11328 2 21 1 0 0 0 0 | |
11329 21 22 1 6 0 0 0 | |
11330 21 23 1 1 0 0 0 | |
11331 23 24 2 0 0 0 0 | |
11332 23 25 1 0 0 0 0 | |
11333 25 26 1 0 0 0 0 | |
11334 26 27 1 0 0 0 0 | |
11335 27 28 2 0 0 0 0 | |
11336 27 29 1 0 0 0 0 | |
11337 29 30 1 0 0 0 0 | |
11338 30 31 1 0 0 0 0 | |
11339 31 32 1 0 0 0 0 | |
11340 32 33 1 0 0 0 0 | |
11341 33 34 1 0 0 0 0 | |
11342 34 35 1 0 0 0 0 | |
11343 31 35 1 0 0 0 0 | |
11344 M END | |
11345 > <Name> | |
11346 Hydrocortisone cypionate | |
11347 | |
11348 > <MolecularFormula> | |
11349 C29H42O6 | |
11350 | |
11351 > <MolecularWeight> | |
11352 486.64 | |
11353 | |
11354 > <ExactMass> | |
11355 486.2981 | |
11356 | |
11357 > <HeavyAtoms> | |
11358 35 | |
11359 | |
11360 > <Rings> | |
11361 5 | |
11362 | |
11363 > <AromaticRings> | |
11364 0 | |
11365 | |
11366 > <MolecularVolume> | |
11367 490.64 | |
11368 | |
11369 > <RotatableBonds> | |
11370 7 | |
11371 | |
11372 > <HydrogenBondDonors> | |
11373 2 | |
11374 | |
11375 > <HydrogenBondAcceptors> | |
11376 6 | |
11377 | |
11378 > <SLogP> | |
11379 5.16 | |
11380 | |
11381 > <SMR> | |
11382 131.72 | |
11383 | |
11384 > <TPSA> | |
11385 100.90 | |
11386 | |
11387 > <Fsp3Carbons> | |
11388 0.83 | |
11389 | |
11390 > <Sp3Carbons> | |
11391 24 | |
11392 | |
11393 > <MolecularComplexity> | |
11394 47 | |
11395 | |
11396 $$$$ | |
11397 Chlormadinone | |
11398 NPC 12051113412D | |
11399 | |
11400 25 28 0 0 1 0 999 V2000 | |
11401 1.8580 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11402 2.2042 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11403 3.0259 -1.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11404 1.7288 -1.0139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11405 1.7405 -1.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11406 2.2137 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11407 1.7288 0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11408 0.9442 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11409 0.2297 0.4786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11410 0.2297 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11411 -0.4847 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11412 -0.4847 2.5411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
11413 -1.1992 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11414 -1.9137 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11415 -2.6282 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11416 -3.3426 1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11417 -2.6282 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11418 -1.9137 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11419 -1.1992 0.4786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11420 -1.1992 -0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11421 -0.4847 0.0661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11422 -0.4847 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11423 0.2297 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11424 0.9442 -0.7589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11425 0.8854 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11426 1 2 1 0 0 0 0 | |
11427 2 3 2 0 0 0 0 | |
11428 2 4 1 0 0 0 0 | |
11429 4 5 1 1 0 0 0 | |
11430 4 6 1 0 0 0 0 | |
11431 6 7 1 0 0 0 0 | |
11432 8 7 1 6 0 0 0 | |
11433 8 9 1 0 0 0 0 | |
11434 9 10 1 1 0 0 0 | |
11435 10 11 2 0 0 0 0 | |
11436 11 12 1 0 0 0 0 | |
11437 11 13 1 0 0 0 0 | |
11438 13 14 2 0 0 0 0 | |
11439 14 15 1 0 0 0 0 | |
11440 15 16 2 0 0 0 0 | |
11441 15 17 1 0 0 0 0 | |
11442 17 18 1 0 0 0 0 | |
11443 18 19 1 0 0 0 0 | |
11444 13 19 1 0 0 0 0 | |
11445 19 20 1 6 0 0 0 | |
11446 19 21 1 0 0 0 0 | |
11447 9 21 1 0 0 0 0 | |
11448 21 22 1 6 0 0 0 | |
11449 22 23 1 0 0 0 0 | |
11450 23 24 1 0 0 0 0 | |
11451 4 24 1 0 0 0 0 | |
11452 8 24 1 0 0 0 0 | |
11453 24 25 1 6 0 0 0 | |
11454 M END | |
11455 > <Name> | |
11456 Chlormadinone | |
11457 | |
11458 > <MolecularFormula> | |
11459 C21H27ClO3 | |
11460 | |
11461 > <MolecularWeight> | |
11462 362.89 | |
11463 | |
11464 > <ExactMass> | |
11465 362.1649 | |
11466 | |
11467 > <HeavyAtoms> | |
11468 25 | |
11469 | |
11470 > <Rings> | |
11471 4 | |
11472 | |
11473 > <AromaticRings> | |
11474 0 | |
11475 | |
11476 > <MolecularVolume> | |
11477 353.44 | |
11478 | |
11479 > <RotatableBonds> | |
11480 1 | |
11481 | |
11482 > <HydrogenBondDonors> | |
11483 1 | |
11484 | |
11485 > <HydrogenBondAcceptors> | |
11486 3 | |
11487 | |
11488 > <SLogP> | |
11489 4.47 | |
11490 | |
11491 > <SMR> | |
11492 97.55 | |
11493 | |
11494 > <TPSA> | |
11495 54.37 | |
11496 | |
11497 > <Fsp3Carbons> | |
11498 0.71 | |
11499 | |
11500 > <Sp3Carbons> | |
11501 15 | |
11502 | |
11503 > <MolecularComplexity> | |
11504 46 | |
11505 | |
11506 $$$$ | |
11507 Melengestrol | |
11508 NPC 12051113412D | |
11509 | |
11510 32 35 0 0 0 0 999 V2000 | |
11511 1.3521 0.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11512 0.5612 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11513 1.8441 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11514 1.9171 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11515 1.2209 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11516 0.5612 -0.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11517 -0.1421 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11518 0.5612 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11519 1.3521 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11520 2.6714 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11521 2.6204 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11522 0.5358 2.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11523 1.7603 2.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11524 -0.1421 -0.6633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11525 -0.8528 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11526 3.0286 0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11527 2.8609 1.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11528 -0.8528 -0.2734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11529 -0.1421 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11530 -1.5708 -0.6633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11531 -0.8528 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11532 -1.5708 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11533 -2.2779 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11534 -1.5708 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11535 -0.8528 -2.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11536 -2.2779 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11537 -3.0067 -0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11538 -3.0067 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11539 -3.7211 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11540 -0.1421 0.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11541 0.5612 -1.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11542 -0.6393 -1.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11543 1 2 1 0 0 0 0 | |
11544 1 3 1 0 0 0 0 | |
11545 1 4 1 6 0 0 0 | |
11546 1 5 1 1 0 0 0 | |
11547 2 6 1 0 0 0 0 | |
11548 2 7 1 0 0 0 0 | |
11549 2 8 1 1 0 0 0 | |
11550 3 9 1 0 0 0 0 | |
11551 3 10 2 0 0 0 0 | |
11552 4 11 1 0 0 0 0 | |
11553 5 12 1 0 0 0 0 | |
11554 5 13 2 0 0 0 0 | |
11555 6 14 1 0 0 0 0 | |
11556 7 15 1 0 0 0 0 | |
11557 11 16 1 0 0 0 0 | |
11558 11 17 2 0 0 0 0 | |
11559 14 18 1 0 0 0 0 | |
11560 14 19 1 0 0 0 0 | |
11561 18 20 1 0 0 0 0 | |
11562 19 21 2 0 0 0 0 | |
11563 20 22 1 0 0 0 0 | |
11564 20 23 1 0 0 0 0 | |
11565 20 24 1 1 0 0 0 | |
11566 21 25 1 0 0 0 0 | |
11567 22 26 2 0 0 0 0 | |
11568 23 27 1 0 0 0 0 | |
11569 26 28 1 0 0 0 0 | |
11570 28 29 2 0 0 0 0 | |
11571 6 9 1 0 0 0 0 | |
11572 15 18 1 0 0 0 0 | |
11573 21 22 1 0 0 0 0 | |
11574 27 28 1 0 0 0 0 | |
11575 14 30 1 1 0 0 0 | |
11576 6 31 1 6 0 0 0 | |
11577 18 32 1 6 0 0 0 | |
11578 M END | |
11579 > <Name> | |
11580 Melengestrol | |
11581 | |
11582 > <MolecularFormula> | |
11583 C25H32O4 | |
11584 | |
11585 > <MolecularWeight> | |
11586 396.52 | |
11587 | |
11588 > <ExactMass> | |
11589 396.2301 | |
11590 | |
11591 > <HeavyAtoms> | |
11592 29 | |
11593 | |
11594 > <Rings> | |
11595 4 | |
11596 | |
11597 > <AromaticRings> | |
11598 0 | |
11599 | |
11600 > <MolecularVolume> | |
11601 410.94 | |
11602 | |
11603 > <RotatableBonds> | |
11604 3 | |
11605 | |
11606 > <HydrogenBondDonors> | |
11607 0 | |
11608 | |
11609 > <HydrogenBondAcceptors> | |
11610 4 | |
11611 | |
11612 > <SLogP> | |
11613 5.03 | |
11614 | |
11615 > <SMR> | |
11616 111.45 | |
11617 | |
11618 > <TPSA> | |
11619 60.44 | |
11620 | |
11621 > <Fsp3Carbons> | |
11622 0.64 | |
11623 | |
11624 > <Sp3Carbons> | |
11625 16 | |
11626 | |
11627 > <MolecularComplexity> | |
11628 39 | |
11629 | |
11630 $$$$ | |
11631 Ceftezole | |
11632 NPC 12051113412D | |
11633 | |
11634 28 31 0 0 1 0 999 V2000 | |
11635 0.8011 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11636 0.0866 -2.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11637 -0.6278 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11638 0.0866 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11639 0.8011 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11640 1.5156 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11641 2.2301 -0.8603 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11642 2.9445 -1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11643 3.0308 -2.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11644 3.8377 -2.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11645 4.2502 -1.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11646 3.6982 -0.9372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11647 0.8011 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11648 0.0866 0.3772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11649 -0.6278 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11650 -1.4528 -0.0353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11651 -2.0362 0.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11652 -1.8227 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11653 -1.0258 1.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11654 -2.4060 1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11655 -2.1925 2.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11656 -1.4223 3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11657 -1.4655 3.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11658 -2.2624 4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11659 -2.7117 3.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11660 -1.4528 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11661 -2.0362 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11662 -0.6278 -0.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11663 1 2 1 0 0 0 0 | |
11664 2 3 2 0 0 0 0 | |
11665 2 4 1 0 0 0 0 | |
11666 4 5 2 0 0 0 0 | |
11667 5 6 1 0 0 0 0 | |
11668 6 7 1 0 0 0 0 | |
11669 7 8 1 0 0 0 0 | |
11670 8 9 2 0 0 0 0 | |
11671 9 10 1 0 0 0 0 | |
11672 10 11 2 0 0 0 0 | |
11673 11 12 1 0 0 0 0 | |
11674 8 12 1 0 0 0 0 | |
11675 5 13 1 0 0 0 0 | |
11676 13 14 1 0 0 0 0 | |
11677 15 14 1 1 0 0 0 | |
11678 15 16 1 0 0 0 0 | |
11679 16 17 1 1 0 0 0 | |
11680 17 18 1 0 0 0 0 | |
11681 18 19 2 0 0 0 0 | |
11682 18 20 1 0 0 0 0 | |
11683 20 21 1 0 0 0 0 | |
11684 21 22 1 0 0 0 0 | |
11685 22 23 2 0 0 0 0 | |
11686 23 24 1 0 0 0 0 | |
11687 24 25 2 0 0 0 0 | |
11688 21 25 1 0 0 0 0 | |
11689 16 26 1 0 0 0 0 | |
11690 26 27 2 0 0 0 0 | |
11691 26 28 1 0 0 0 0 | |
11692 4 28 1 0 0 0 0 | |
11693 15 28 1 0 0 0 0 | |
11694 M END | |
11695 > <Name> | |
11696 Ceftezole | |
11697 | |
11698 > <MolecularFormula> | |
11699 C13H12N8O4S3 | |
11700 | |
11701 > <MolecularWeight> | |
11702 440.48 | |
11703 | |
11704 > <ExactMass> | |
11705 440.0144 | |
11706 | |
11707 > <HeavyAtoms> | |
11708 28 | |
11709 | |
11710 > <Rings> | |
11711 4 | |
11712 | |
11713 > <AromaticRings> | |
11714 2 | |
11715 | |
11716 > <MolecularVolume> | |
11717 319.79 | |
11718 | |
11719 > <RotatableBonds> | |
11720 7 | |
11721 | |
11722 > <HydrogenBondDonors> | |
11723 2 | |
11724 | |
11725 > <HydrogenBondAcceptors> | |
11726 12 | |
11727 | |
11728 > <SLogP> | |
11729 0.20 | |
11730 | |
11731 > <SMR> | |
11732 100.14 | |
11733 | |
11734 > <TPSA> | |
11735 156.09 | |
11736 | |
11737 > <Fsp3Carbons> | |
11738 0.38 | |
11739 | |
11740 > <Sp3Carbons> | |
11741 5 | |
11742 | |
11743 > <MolecularComplexity> | |
11744 74 | |
11745 | |
11746 $$$$ | |
11747 Enviradene | |
11748 NPC 12051113412D | |
11749 | |
11750 25 27 0 0 0 0 999 V2000 | |
11751 0.9114 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11752 1.7063 0.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11753 0.9114 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11754 0.2243 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11755 2.2004 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11756 1.9704 0.7978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
11757 1.7063 -1.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11758 0.1931 -1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11759 -0.4742 -0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11760 3.0351 -0.6161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11761 1.2833 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11762 2.7256 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11763 2.3765 1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11764 -0.4998 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11765 -1.1896 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11766 0.5310 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11767 1.2749 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11768 -1.9278 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11769 -1.1868 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11770 -2.6150 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11771 -1.9165 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11772 -1.8881 1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11773 -3.3475 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11774 -2.6462 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11775 -3.3560 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11776 1 2 1 0 0 0 0 | |
11777 1 3 2 0 0 0 0 | |
11778 1 4 1 0 0 0 0 | |
11779 2 5 1 0 0 0 0 | |
11780 2 6 1 0 0 0 0 | |
11781 3 7 1 0 0 0 0 | |
11782 3 8 1 0 0 0 0 | |
11783 4 9 2 0 0 0 0 | |
11784 5 10 1 0 0 0 0 | |
11785 6 11 1 0 0 0 0 | |
11786 6 12 2 0 0 0 0 | |
11787 6 13 2 0 0 0 0 | |
11788 8 14 2 0 0 0 0 | |
11789 9 15 1 0 0 0 0 | |
11790 11 16 1 0 0 0 0 | |
11791 11 17 1 0 0 0 0 | |
11792 15 18 1 0 0 0 0 | |
11793 15 19 2 0 0 0 0 | |
11794 18 20 2 0 0 0 0 | |
11795 18 21 1 0 0 0 0 | |
11796 19 22 1 0 0 0 0 | |
11797 20 23 1 0 0 0 0 | |
11798 21 24 2 0 0 0 0 | |
11799 23 25 2 0 0 0 0 | |
11800 5 7 2 0 0 0 0 | |
11801 9 14 1 0 0 0 0 | |
11802 24 25 1 0 0 0 0 | |
11803 M END | |
11804 > <Name> | |
11805 Enviradene | |
11806 | |
11807 > <MolecularFormula> | |
11808 C19H21N3O2S | |
11809 | |
11810 > <MolecularWeight> | |
11811 355.45 | |
11812 | |
11813 > <ExactMass> | |
11814 355.1354 | |
11815 | |
11816 > <HeavyAtoms> | |
11817 25 | |
11818 | |
11819 > <Rings> | |
11820 3 | |
11821 | |
11822 > <AromaticRings> | |
11823 3 | |
11824 | |
11825 > <MolecularVolume> | |
11826 315.45 | |
11827 | |
11828 > <RotatableBonds> | |
11829 3 | |
11830 | |
11831 > <HydrogenBondDonors> | |
11832 1 | |
11833 | |
11834 > <HydrogenBondAcceptors> | |
11835 5 | |
11836 | |
11837 > <SLogP> | |
11838 5.02 | |
11839 | |
11840 > <SMR> | |
11841 103.35 | |
11842 | |
11843 > <TPSA> | |
11844 77.98 | |
11845 | |
11846 > <Fsp3Carbons> | |
11847 0.21 | |
11848 | |
11849 > <Sp3Carbons> | |
11850 4 | |
11851 | |
11852 > <MolecularComplexity> | |
11853 68 | |
11854 | |
11855 $$$$ | |
11856 Hydroxyprogesterone | |
11857 NPC 12051113412D | |
11858 | |
11859 27 30 0 0 0 0 999 V2000 | |
11860 0.2316 -0.5419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11861 0.9471 -0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11862 -0.4886 -0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11863 0.2316 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11864 0.9471 0.7087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11865 1.7276 -0.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11866 -1.2020 -0.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11867 -0.4886 0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11868 -0.4886 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11869 1.7276 0.9611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
11870 0.2316 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11871 0.9471 1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11872 2.2116 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11873 -1.2020 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11874 -1.9175 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11875 -1.2020 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11876 1.8272 1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11877 2.7350 0.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11878 -1.9175 -1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11879 -2.6239 -0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11880 1.3501 2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11881 2.3992 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11882 -2.6239 -1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11883 -3.3510 -1.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11884 0.2408 0.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11885 1.0467 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11886 -0.4980 -0.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11887 1 2 1 0 0 0 0 | |
11888 1 3 1 0 0 0 0 | |
11889 1 4 1 0 0 0 0 | |
11890 2 5 1 0 0 0 0 | |
11891 2 6 1 0 0 0 0 | |
11892 3 7 1 0 0 0 0 | |
11893 3 8 1 0 0 0 0 | |
11894 4 9 1 0 0 0 0 | |
11895 5 10 1 0 0 0 0 | |
11896 5 11 1 0 0 0 0 | |
11897 5 12 1 1 0 0 0 | |
11898 6 13 1 0 0 0 0 | |
11899 7 14 1 0 0 0 0 | |
11900 7 15 1 0 0 0 0 | |
11901 7 16 1 1 0 0 0 | |
11902 10 17 1 1 0 0 0 | |
11903 10 18 1 6 0 0 0 | |
11904 14 19 2 0 0 0 0 | |
11905 15 20 1 0 0 0 0 | |
11906 17 21 1 0 0 0 0 | |
11907 17 22 2 0 0 0 0 | |
11908 19 23 1 0 0 0 0 | |
11909 23 24 2 0 0 0 0 | |
11910 8 11 1 0 0 0 0 | |
11911 9 14 1 0 0 0 0 | |
11912 10 13 1 0 0 0 0 | |
11913 20 23 1 0 0 0 0 | |
11914 1 25 1 1 0 0 0 | |
11915 2 26 1 6 0 0 0 | |
11916 3 27 1 6 0 0 0 | |
11917 M END | |
11918 > <Name> | |
11919 Hydroxyprogesterone | |
11920 | |
11921 > <MolecularFormula> | |
11922 C21H30O3 | |
11923 | |
11924 > <MolecularWeight> | |
11925 330.46 | |
11926 | |
11927 > <ExactMass> | |
11928 330.2195 | |
11929 | |
11930 > <HeavyAtoms> | |
11931 24 | |
11932 | |
11933 > <Rings> | |
11934 4 | |
11935 | |
11936 > <AromaticRings> | |
11937 0 | |
11938 | |
11939 > <MolecularVolume> | |
11940 340.87 | |
11941 | |
11942 > <RotatableBonds> | |
11943 1 | |
11944 | |
11945 > <HydrogenBondDonors> | |
11946 1 | |
11947 | |
11948 > <HydrogenBondAcceptors> | |
11949 3 | |
11950 | |
11951 > <SLogP> | |
11952 4.12 | |
11953 | |
11954 > <SMR> | |
11955 92.85 | |
11956 | |
11957 > <TPSA> | |
11958 54.37 | |
11959 | |
11960 > <Fsp3Carbons> | |
11961 0.81 | |
11962 | |
11963 > <Sp3Carbons> | |
11964 17 | |
11965 | |
11966 > <MolecularComplexity> | |
11967 42 | |
11968 | |
11969 $$$$ | |
11970 Finrozole | |
11971 NPC 12051113412D | |
11972 | |
11973 26 28 0 0 0 0 999 V2000 | |
11974 2.0690 -2.5541 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 | |
11975 1.2501 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11976 1.1193 -3.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11977 1.8553 -3.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11978 2.4417 -3.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
11979 2.4816 -1.8423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11980 2.8919 -2.5554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11981 1.7659 -1.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
11982 2.1803 -0.7147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
11983 1.3576 -0.7111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
11984 3.2082 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11985 3.2071 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11986 3.9198 -1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11987 4.6344 -1.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11988 4.6316 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11989 3.9180 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11990 -1.0901 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11991 -1.0913 -1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11992 -0.3784 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11993 -0.3802 -0.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11994 0.3332 -0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11995 0.3320 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11996 1.0469 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11997 5.3425 -0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11998 -1.8029 -0.1830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
11999 6.0533 0.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
12000 13 14 2 0 0 0 0 | |
12001 14 15 1 0 0 0 0 | |
12002 9 8 1 0 0 0 0 | |
12003 15 16 2 0 0 0 0 | |
12004 16 11 1 0 0 0 0 | |
12005 8 10 1 1 0 0 0 | |
12006 1 2 1 0 0 0 0 | |
12007 17 18 2 0 0 0 0 | |
12008 3 4 1 0 0 0 0 | |
12009 18 19 1 0 0 0 0 | |
12010 19 22 2 0 0 0 0 | |
12011 4 5 2 0 0 0 0 | |
12012 21 20 2 0 0 0 0 | |
12013 20 17 1 0 0 0 0 | |
12014 21 22 1 0 0 0 0 | |
12015 5 1 1 0 0 0 0 | |
12016 6 1 1 1 0 0 0 | |
12017 11 12 2 0 0 0 0 | |
12018 22 23 1 0 0 0 0 | |
12019 23 8 1 0 0 0 0 | |
12020 8 6 1 0 0 0 0 | |
12021 6 12 1 0 0 0 0 | |
12022 6 7 1 6 0 0 0 | |
12023 15 24 1 0 0 0 0 | |
12024 12 13 1 0 0 0 0 | |
12025 17 25 1 0 0 0 0 | |
12026 2 3 2 0 0 0 0 | |
12027 24 26 3 0 0 0 0 | |
12028 M END | |
12029 > <Name> | |
12030 Finrozole | |
12031 | |
12032 > <MolecularFormula> | |
12033 C18H15FN4O | |
12034 | |
12035 > <MolecularWeight> | |
12036 322.34 | |
12037 | |
12038 > <ExactMass> | |
12039 322.1230 | |
12040 | |
12041 > <HeavyAtoms> | |
12042 24 | |
12043 | |
12044 > <Rings> | |
12045 3 | |
12046 | |
12047 > <AromaticRings> | |
12048 3 | |
12049 | |
12050 > <MolecularVolume> | |
12051 282.64 | |
12052 | |
12053 > <RotatableBonds> | |
12054 5 | |
12055 | |
12056 > <HydrogenBondDonors> | |
12057 1 | |
12058 | |
12059 > <HydrogenBondAcceptors> | |
12060 5 | |
12061 | |
12062 > <SLogP> | |
12063 2.77 | |
12064 | |
12065 > <SMR> | |
12066 85.94 | |
12067 | |
12068 > <TPSA> | |
12069 74.73 | |
12070 | |
12071 > <Fsp3Carbons> | |
12072 0.17 | |
12073 | |
12074 > <Sp3Carbons> | |
12075 3 | |
12076 | |
12077 > <MolecularComplexity> | |
12078 52 | |
12079 | |
12080 $$$$ | |
12081 Pentagestrone | |
12082 NPC 12051113412D | |
12083 | |
12084 29 33 0 0 1 0 999 V2000 | |
12085 2.4176 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12086 2.7638 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12087 3.5855 -2.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12088 2.2884 -1.4853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12089 2.3001 -2.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12090 2.7733 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12091 2.2884 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12092 1.5038 -0.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12093 0.7893 0.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12094 0.7893 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12095 0.0749 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12096 -0.6396 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12097 -1.3541 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12098 -2.0686 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12099 -2.0686 0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12100 -1.3541 -0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12101 -0.6396 0.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12102 -0.6396 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12103 0.0749 -0.4054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12104 0.0749 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12105 0.7893 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12106 1.5038 -1.2304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12107 1.4450 -2.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12108 -2.7830 1.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12109 -2.7830 2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12110 -2.1156 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12111 -2.3705 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12112 -3.1955 3.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12113 -3.4505 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12114 1 2 1 0 0 0 0 | |
12115 2 3 2 0 0 0 0 | |
12116 2 4 1 0 0 0 0 | |
12117 4 5 1 6 0 0 0 | |
12118 4 6 1 0 0 0 0 | |
12119 6 7 1 0 0 0 0 | |
12120 8 7 1 1 0 0 0 | |
12121 8 9 1 0 0 0 0 | |
12122 9 10 1 6 0 0 0 | |
12123 10 11 1 0 0 0 0 | |
12124 11 12 2 0 0 0 0 | |
12125 12 13 1 0 0 0 0 | |
12126 13 14 2 0 0 0 0 | |
12127 14 15 1 0 0 0 0 | |
12128 15 16 1 0 0 0 0 | |
12129 16 17 1 0 0 0 0 | |
12130 12 17 1 0 0 0 0 | |
12131 17 18 1 1 0 0 0 | |
12132 17 19 1 0 0 0 0 | |
12133 9 19 1 0 0 0 0 | |
12134 19 20 1 6 0 0 0 | |
12135 20 21 1 0 0 0 0 | |
12136 21 22 1 0 0 0 0 | |
12137 4 22 1 0 0 0 0 | |
12138 8 22 1 0 0 0 0 | |
12139 22 23 1 6 0 0 0 | |
12140 14 24 1 0 0 0 0 | |
12141 24 25 1 0 0 0 0 | |
12142 25 26 1 0 0 0 0 | |
12143 26 27 1 0 0 0 0 | |
12144 27 28 1 0 0 0 0 | |
12145 28 29 1 0 0 0 0 | |
12146 25 29 1 0 0 0 0 | |
12147 M END | |
12148 > <Name> | |
12149 Pentagestrone | |
12150 | |
12151 > <MolecularFormula> | |
12152 C26H38O3 | |
12153 | |
12154 > <MolecularWeight> | |
12155 398.58 | |
12156 | |
12157 > <ExactMass> | |
12158 398.2821 | |
12159 | |
12160 > <HeavyAtoms> | |
12161 29 | |
12162 | |
12163 > <Rings> | |
12164 5 | |
12165 | |
12166 > <AromaticRings> | |
12167 0 | |
12168 | |
12169 > <MolecularVolume> | |
12170 415.01 | |
12171 | |
12172 > <RotatableBonds> | |
12173 3 | |
12174 | |
12175 > <HydrogenBondDonors> | |
12176 1 | |
12177 | |
12178 > <HydrogenBondAcceptors> | |
12179 3 | |
12180 | |
12181 > <SLogP> | |
12182 6.30 | |
12183 | |
12184 > <SMR> | |
12185 115.16 | |
12186 | |
12187 > <TPSA> | |
12188 46.53 | |
12189 | |
12190 > <Fsp3Carbons> | |
12191 0.81 | |
12192 | |
12193 > <Sp3Carbons> | |
12194 21 | |
12195 | |
12196 > <MolecularComplexity> | |
12197 42 | |
12198 | |
12199 $$$$ | |
12200 Mepitiostane | |
12201 NPC 12051113412D | |
12202 | |
12203 34 39 0 0 0 0 999 V2000 | |
12204 -0.3052 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12205 -1.0241 -0.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12206 0.4190 -0.5586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12207 -0.3052 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12208 -1.7457 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12209 -1.0241 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12210 0.4009 0.2664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12211 1.1948 -0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12212 -1.0241 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12213 -1.7457 -1.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12214 -2.4491 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12215 -1.9552 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12216 -0.3207 0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12217 1.1793 0.5198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12218 0.6077 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12219 1.6577 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12220 -2.4491 -2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12221 -3.1707 -0.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
12222 1.4509 1.3164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12223 -3.1707 -1.8052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | |
12224 -3.8923 -1.3991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
12225 2.2577 1.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12226 2.9043 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12227 2.5293 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12228 1.8931 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
12229 3.5793 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12230 3.3543 2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12231 1.1302 2.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12232 -0.0957 -0.1836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12233 -1.2311 -1.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12234 0.6259 -1.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12235 -1.5311 -2.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12236 -3.1707 -0.1552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12237 -3.1707 -2.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
12238 1 2 1 0 0 0 0 | |
12239 1 3 1 0 0 0 0 | |
12240 1 4 1 0 0 0 0 | |
12241 2 5 1 0 0 0 0 | |
12242 2 6 1 0 0 0 0 | |
12243 3 7 1 0 0 0 0 | |
12244 3 8 1 0 0 0 0 | |
12245 4 9 1 0 0 0 0 | |
12246 5 10 1 0 0 0 0 | |
12247 5 11 1 0 0 0 0 | |
12248 5 12 1 1 0 0 0 | |
12249 6 13 1 0 0 0 0 | |
12250 7 14 1 0 0 0 0 | |
12251 7 15 1 1 0 0 0 | |
12252 8 16 1 0 0 0 0 | |
12253 10 17 1 0 0 0 0 | |
12254 11 18 1 0 0 0 0 | |
12255 14 19 1 1 0 0 0 | |
12256 17 20 1 0 0 0 0 | |
12257 18 21 1 0 0 0 0 | |
12258 19 22 1 0 0 0 0 | |
12259 22 23 1 0 0 0 0 | |
12260 22 24 1 0 0 0 0 | |
12261 22 25 1 0 0 0 0 | |
12262 23 26 1 0 0 0 0 | |
12263 24 27 1 0 0 0 0 | |
12264 25 28 1 0 0 0 0 | |
12265 7 13 1 0 0 0 0 | |
12266 9 10 1 0 0 0 0 | |
12267 14 16 1 0 0 0 0 | |
12268 18 20 1 0 0 0 0 | |
12269 20 21 1 0 0 0 0 | |
12270 26 27 1 0 0 0 0 | |
12271 1 29 1 1 0 0 0 | |
12272 2 30 1 6 0 0 0 | |
12273 3 31 1 6 0 0 0 | |
12274 10 32 1 6 0 0 0 | |
12275 18 33 1 1 0 0 0 | |
12276 20 34 1 1 0 0 0 | |
12277 M END | |
12278 > <Name> | |
12279 Mepitiostane | |
12280 | |
12281 > <MolecularFormula> | |
12282 C25H40O2S | |
12283 | |
12284 > <MolecularWeight> | |
12285 404.65 | |
12286 | |
12287 > <ExactMass> | |
12288 404.2749 | |
12289 | |
12290 > <HeavyAtoms> | |
12291 28 | |
12292 | |
12293 > <Rings> | |
12294 6 | |
12295 | |
12296 > <AromaticRings> | |
12297 0 | |
12298 | |
12299 > <MolecularVolume> | |
12300 402.99 | |
12301 | |
12302 > <RotatableBonds> | |
12303 3 | |
12304 | |
12305 > <HydrogenBondDonors> | |
12306 0 | |
12307 | |
12308 > <HydrogenBondAcceptors> | |
12309 2 | |
12310 | |
12311 > <SLogP> | |
12312 7.57 | |
12313 | |
12314 > <SMR> | |
12315 117.41 | |
12316 | |
12317 > <TPSA> | |
12318 18.46 | |
12319 | |
12320 > <Fsp3Carbons> | |
12321 1.00 | |
12322 | |
12323 > <Sp3Carbons> | |
12324 25 | |
12325 | |
12326 > <MolecularComplexity> | |
12327 41 | |
12328 | |
12329 $$$$ |