Mercurial > repos > bgruening > silicos_it

comparison align-it/test_data/align-it_Search_on_CID2244.sdf @ 0:bb92d30b4f52 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author bgruening
date Thu, 15 Aug 2013 03:34:00 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:bb92d30b4f52
1 3639
2 OpenBabel07171214472D
3
4 25 26 0 0 0 0 0 0 0 0999 V2000
5 3.4030 1.2327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6 6.8950 -0.8020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7 3.4030 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8 7.3849 -1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 6.3850 -1.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 3.9030 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 2.9030 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 7.8010 -0.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13 6.8950 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14 2.5369 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15 6.0010 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 6.0010 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17 7.8010 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18 5.1350 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19 4.2690 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20 5.1350 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21 4.2690 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 8.4119 0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23 8.0101 1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24 5.1350 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25 8.3368 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26 6.8878 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27 5.1350 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28 2.0000 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29 2.5369 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
30 1 17 1 0 0 0 0
31 2 4 2 0 0 0 0
32 2 5 2 0 0 0 0
33 2 8 1 0 0 0 0
34 2 11 1 0 0 0 0
35 3 6 2 0 0 0 0
36 3 7 2 0 0 0 0
37 3 10 1 0 0 0 0
38 3 15 1 0 0 0 0
39 8 13 1 0 0 0 0
40 8 21 1 0 0 0 0
41 9 12 1 0 0 0 0
42 9 13 1 0 0 0 0
43 9 22 1 0 0 0 0
44 10 24 1 0 0 0 0
45 10 25 1 0 0 0 0
46 11 12 1 0 0 0 0
47 11 14 2 0 0 0 0
48 12 16 2 0 0 0 0
49 13 18 1 0 0 0 0
50 13 19 1 0 0 0 0
51 14 15 1 0 0 0 0
52 14 20 1 0 0 0 0
53 15 17 2 0 0 0 0
54 16 17 1 0 0 0 0
55 16 23 1 0 0 0 0
56 M END
57 > <PUBCHEM_COMPOUND_CID>
58 3639
59
60 > <PUBCHEM_COMPOUND_CANONICALIZED>
61 1
62
63 > <PUBCHEM_CACTVS_COMPLEXITY>
64 494
65
66 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
67 7
68
69 > <PUBCHEM_CACTVS_HBOND_DONOR>
70 3
71
72 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
73 1
74
75 > <PUBCHEM_CACTVS_SUBSKEYS>
76 AAADccBjOABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHAYQQAAACAqBUCQxwYLAAAKAACRCQHDCABAhBwAAiJwIZoiIICLBkpGEIAhgkAJIyCcQAAAAAAYAAEIAAYAADAAAhAADAAAAAAAAAA==
77
78 > <PUBCHEM_IUPAC_OPENEYE_NAME>
79 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
80
81 > <PUBCHEM_IUPAC_CAS_NAME>
82 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
83
84 > <PUBCHEM_IUPAC_NAME>
85 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
86
87 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
88 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
89
90 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
91 6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
92
93 > <PUBCHEM_IUPAC_INCHI>
94 InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
95
96 > <PUBCHEM_IUPAC_INCHIKEY>
97 JZUFKLXOESDKRF-UHFFFAOYSA-N
98
99 > <PUBCHEM_XLOGP3>
100 -0.1
101
102 > <PUBCHEM_EXACT_MASS>
103 296.964475
104
105 > <PUBCHEM_MOLECULAR_FORMULA>
106 C7H8ClN3O4S2
107
108 > <PUBCHEM_MOLECULAR_WEIGHT>
109 297.73912
110
111 > <PUBCHEM_OPENEYE_CAN_SMILES>
112 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
113
114 > <PUBCHEM_OPENEYE_ISO_SMILES>
115 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
116
117 > <PUBCHEM_CACTVS_TPSA>
118 135
119
120 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
121 296.964475
122
123 > <PUBCHEM_TOTAL_CHARGE>
124 0
125
126 > <PUBCHEM_HEAVY_ATOM_COUNT>
127 17
128
129 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
130 0
131
132 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
133 0
134
135 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
136 0
137
138 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
139 0
140
141 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
142 0
143
144 > <PUBCHEM_COMPONENT_COUNT>
145 1
146
147 > <PUBCHEM_CACTVS_TAUTO_COUNT>
148 1
149
150 > <PUBCHEM_COORDINATE_TYPE>
151 1
152 5
153 255
154
155 > <PUBCHEM_BONDANNOTATIONS>
156 11 12 8
157 11 14 8
158 12 16 8
159 14 15 8
160 15 17 8
161 16 17 8
162
163 > <PHARAO_TANIMOTO>
164 1
165
166 > <PHARAO_TVERSKY_REF>
167 1
168
169 > <PHARAO_TVERSKY_DB>
170 1
171
172 $$$$
173 3440
174 OpenBabel07171214472D
175
176 32 33 0 0 0 0 0 0 0 0999 V2000
177 3.3562 1.2701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
178 3.3313 -0.7297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
179 8.6130 2.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
180 3.8205 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
181 2.8421 0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
182 6.7827 -1.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
183 7.6673 -0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
184 6.8200 1.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
185 2.4591 -1.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
186 5.9478 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
187 4.2034 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
188 5.9354 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
189 5.0632 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
190 6.8324 2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
191 5.0881 1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
192 4.2159 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
193 7.7046 2.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
194 6.7951 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
195 7.8215 3.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
196 8.8021 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
197 9.2913 3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
198 5.0555 -1.3712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
199 6.2206 2.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
200 6.6275 2.8122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
201 7.3530 0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
202 5.0958 1.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
203 7.3659 4.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
204 2.4514 -1.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
205 1.9261 -0.9023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
206 9.0613 4.4682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
207 9.9070 2.9604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
208 7.3158 -2.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
209 1 16 1 0 0 0 0
210 2 4 2 0 0 0 0
211 2 5 2 0 0 0 0
212 2 9 1 0 0 0 0
213 2 11 1 0 0 0 0
214 3 17 1 0 0 0 0
215 3 21 1 0 0 0 0
216 6 18 1 0 0 0 0
217 6 32 1 0 0 0 0
218 7 18 2 0 0 0 0
219 8 10 1 0 0 0 0
220 8 14 1 0 0 0 0
221 8 25 1 0 0 0 0
222 9 28 1 0 0 0 0
223 9 29 1 0 0 0 0
224 10 12 1 0 0 0 0
225 10 15 2 0 0 0 0
226 11 13 1 0 0 0 0
227 11 16 2 0 0 0 0
228 12 13 2 0 0 0 0
229 12 18 1 0 0 0 0
230 13 22 1 0 0 0 0
231 14 17 1 0 0 0 0
232 14 23 1 0 0 0 0
233 14 24 1 0 0 0 0
234 15 16 1 0 0 0 0
235 15 26 1 0 0 0 0
236 17 19 2 0 0 0 0
237 19 20 1 0 0 0 0
238 19 27 1 0 0 0 0
239 20 21 2 0 0 0 0
240 20 30 1 0 0 0 0
241 21 31 1 0 0 0 0
242 M END
243 > <PUBCHEM_COMPOUND_CID>
244 3440
245
246 > <PUBCHEM_COMPOUND_CANONICALIZED>
247 1
248
249 > <PUBCHEM_CACTVS_COMPLEXITY>
250 481
251
252 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
253 7
254
255 > <PUBCHEM_CACTVS_HBOND_DONOR>
256 3
257
258 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
259 5
260
261 > <PUBCHEM_CACTVS_SUBSKEYS>
262 AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==
263
264 > <PUBCHEM_IUPAC_OPENEYE_NAME>
265 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid
266
267 > <PUBCHEM_IUPAC_CAS_NAME>
268 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid
269
270 > <PUBCHEM_IUPAC_NAME>
271 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
272
273 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
274 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid
275
276 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
277 4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid
278
279 > <PUBCHEM_IUPAC_INCHI>
280 InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
281
282 > <PUBCHEM_IUPAC_INCHIKEY>
283 ZZUFCTLCJUWOSV-UHFFFAOYSA-N
284
285 > <PUBCHEM_XLOGP3>
286 2
287
288 > <PUBCHEM_EXACT_MASS>
289 330.00772
290
291 > <PUBCHEM_MOLECULAR_FORMULA>
292 C12H11ClN2O5S
293
294 > <PUBCHEM_MOLECULAR_WEIGHT>
295 330.74414
296
297 > <PUBCHEM_OPENEYE_CAN_SMILES>
298 C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
299
300 > <PUBCHEM_OPENEYE_ISO_SMILES>
301 C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
302
303 > <PUBCHEM_CACTVS_TPSA>
304 131
305
306 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
307 330.00772
308
309 > <PUBCHEM_TOTAL_CHARGE>
310 0
311
312 > <PUBCHEM_HEAVY_ATOM_COUNT>
313 21
314
315 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
316 0
317
318 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
319 0
320
321 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
322 0
323
324 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
325 0
326
327 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
328 0
329
330 > <PUBCHEM_COMPONENT_COUNT>
331 1
332
333 > <PUBCHEM_CACTVS_TAUTO_COUNT>
334 4
335
336 > <PUBCHEM_COORDINATE_TYPE>
337 1
338 5
339 255
340
341 > <PUBCHEM_BONDANNOTATIONS>
342 10 12 8
343 10 15 8
344 11 13 8
345 11 16 8
346 12 13 8
347 15 16 8
348 17 19 8
349 19 20 8
350 20 21 8
351 3 17 8
352 3 21 8
353
354 > <PHARAO_TANIMOTO>
355 0.525032
356
357 > <PHARAO_TVERSKY_REF>
358 0.756062
359
360 > <PHARAO_TVERSKY_DB>
361 0.63211
362
363 $$$$
364 5770
365 OpenBabel07171214472D
366
367 84 89 0 0 1 0 0 0 0 0999 V2000
368 4.2025 4.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
369 5.3618 2.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
370 4.1464 6.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
371 5.5991 7.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
372 6.9170 2.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
373 10.1028 11.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
374 6.1537 -1.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
375 3.0433 0.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
376 4.1582 -1.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
377 8.8374 5.7642 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
378 8.3623 8.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
379 6.7733 5.6163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
380 7.3507 4.7493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
381 7.2427 6.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
382 5.6897 5.5638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
383 8.2831 6.5967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
384 8.3896 4.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
385 6.8843 3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
386 5.2007 4.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
387 5.8021 3.6921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
388 8.7268 7.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 9.8353 5.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 9.7248 7.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 10.2790 6.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 5.1450 6.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 9.9685 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 9.1282 9.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
395 3.7554 3.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
396 10.8926 8.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
397 5.9193 1.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
398 9.1537 10.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
399 10.9420 10.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
400 10.0666 10.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
401 3.6018 7.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
402 5.4791 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
403 4.4813 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
404 6.0365 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
405 5.5962 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
406 4.0411 0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
407 10.9862 12.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
408 4.5985 -0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
409 7.1514 -1.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
410 2.4859 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
411 4.7158 -2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
412 6.3105 6.3292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
413 7.8299 4.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
414 7.3191 7.1615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
415 6.6496 6.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
416 5.0705 5.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
417 7.8175 7.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
418 8.3275 4.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
419 8.9868 4.6570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
420 6.8222 3.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
421 7.4815 3.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
422 4.9245 4.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
423 5.1834 3.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
424 9.7669 5.2119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
425 10.4302 5.6537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
426 10.7785 6.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
427 10.7276 7.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
428 7.7619 8.5722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
429 3.2007 3.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
430 3.4781 3.0863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
431 4.3099 3.3636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
432 11.4128 8.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
433 8.6257 10.4117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
434 11.4919 10.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
435 4.1219 7.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
436 3.2642 7.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
437 3.0818 6.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
438 4.1357 1.5131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
439 6.6551 0.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
440 11.2767 11.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
441 11.5340 12.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
442 10.6959 12.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
443 7.1933 -2.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
444 7.7699 -1.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
445 7.1095 -0.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
446 3.0007 1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
447 2.1402 1.3779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
448 1.9712 0.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
449 4.2010 -2.8033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
450 5.0613 -2.9724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
451 5.2304 -2.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
452 1 28 1 0 0 0 0
453 2 30 1 0 0 0 0
454 3 25 1 0 0 0 0
455 3 34 1 0 0 0 0
456 4 25 2 0 0 0 0
457 5 30 2 0 0 0 0
458 6 33 1 0 0 0 0
459 6 40 1 0 0 0 0
460 7 38 1 0 0 0 0
461 7 42 1 0 0 0 0
462 8 39 1 0 0 0 0
463 8 43 1 0 0 0 0
464 9 41 1 0 0 0 0
465 9 44 1 0 0 0 0
466 10 16 1 0 0 0 0
467 10 17 1 0 0 0 0
468 10 22 1 0 0 0 0
469 11 21 1 0 0 0 0
470 11 27 1 0 0 0 0
471 11 61 1 0 0 0 0
472 12 13 1 0 0 0 0
473 12 14 1 0 0 0 0
474 12 15 1 0 0 0 0
475 12 45 1 6 0 0 0
476 13 17 1 0 0 0 0
477 13 18 1 0 0 0 0
478 13 46 1 6 0 0 0
479 14 16 1 0 0 0 0
480 14 47 1 0 0 0 0
481 14 48 1 0 0 0 0
482 15 19 1 0 0 0 0
483 15 25 1 0 0 0 0
484 15 49 1 6 0 0 0
485 16 21 1 0 0 0 0
486 16 50 1 1 0 0 0
487 17 51 1 0 0 0 0
488 17 52 1 0 0 0 0
489 18 20 1 0 0 0 0
490 18 53 1 0 0 0 0
491 18 54 1 0 0 0 0
492 19 1 1 0 0 0 0
493 19 20 1 0 0 0 0
494 19 55 1 1 0 0 0
495 20 2 1 0 0 0 0
496 20 56 1 6 0 0 0
497 21 23 2 0 0 0 0
498 22 24 1 0 0 0 0
499 22 57 1 0 0 0 0
500 22 58 1 0 0 0 0
501 23 24 1 0 0 0 0
502 23 26 1 0 0 0 0
503 24 59 1 0 0 0 0
504 24 60 1 0 0 0 0
505 26 27 2 0 0 0 0
506 26 29 1 0 0 0 0
507 27 31 1 0 0 0 0
508 28 62 1 0 0 0 0
509 28 63 1 0 0 0 0
510 28 64 1 0 0 0 0
511 29 32 2 0 0 0 0
512 29 65 1 0 0 0 0
513 30 35 1 0 0 0 0
514 31 33 2 0 0 0 0
515 31 66 1 0 0 0 0
516 32 33 1 0 0 0 0
517 32 67 1 0 0 0 0
518 34 68 1 0 0 0 0
519 34 69 1 0 0 0 0
520 34 70 1 0 0 0 0
521 35 36 2 0 0 0 0
522 35 37 1 0 0 0 0
523 36 39 1 0 0 0 0
524 36 71 1 0 0 0 0
525 37 38 2 0 0 0 0
526 37 72 1 0 0 0 0
527 38 41 1 0 0 0 0
528 39 41 2 0 0 0 0
529 40 73 1 0 0 0 0
530 40 74 1 0 0 0 0
531 40 75 1 0 0 0 0
532 42 76 1 0 0 0 0
533 42 77 1 0 0 0 0
534 42 78 1 0 0 0 0
535 43 79 1 0 0 0 0
536 43 80 1 0 0 0 0
537 43 81 1 0 0 0 0
538 44 82 1 0 0 0 0
539 44 83 1 0 0 0 0
540 44 84 1 0 0 0 0
541 M END
542 > <PUBCHEM_COMPOUND_CID>
543 5770
544
545 > <PUBCHEM_COMPOUND_CANONICALIZED>
546 1
547
548 > <PUBCHEM_CACTVS_COMPLEXITY>
549 1000
550
551 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
552 10
553
554 > <PUBCHEM_CACTVS_HBOND_DONOR>
555 1
556
557 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
558 10
559
560 > <PUBCHEM_CACTVS_SUBSKEYS>
561 AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==
562
563 > <PUBCHEM_IUPAC_OPENEYE_NAME>
564 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
565
566 > <PUBCHEM_IUPAC_CAS_NAME>
567 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
568
569 > <PUBCHEM_IUPAC_NAME>
570 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
571
572 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
573 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
574
575 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
576 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
577
578 > <PUBCHEM_IUPAC_INCHI>
579 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
580
581 > <PUBCHEM_IUPAC_INCHIKEY>
582 QEVHRUUCFGRFIF-MDEJGZGSSA-N
583
584 > <PUBCHEM_XLOGP3_AA>
585 4
586
587 > <PUBCHEM_EXACT_MASS>
588 608.273381
589
590 > <PUBCHEM_MOLECULAR_FORMULA>
591 C33H40N2O9
592
593 > <PUBCHEM_MOLECULAR_WEIGHT>
594 608.6787
595
596 > <PUBCHEM_OPENEYE_CAN_SMILES>
597 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
598
599 > <PUBCHEM_OPENEYE_ISO_SMILES>
600 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
601
602 > <PUBCHEM_CACTVS_TPSA>
603 118
604
605 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
606 608.273381
607
608 > <PUBCHEM_TOTAL_CHARGE>
609 0
610
611 > <PUBCHEM_HEAVY_ATOM_COUNT>
612 44
613
614 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
615 6
616
617 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
618 0
619
620 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
621 0
622
623 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
624 0
625
626 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
627 0
628
629 > <PUBCHEM_COMPONENT_COUNT>
630 1
631
632 > <PUBCHEM_CACTVS_TAUTO_COUNT>
633 1
634
635 > <PUBCHEM_COORDINATE_TYPE>
636 1
637 5
638 255
639
640 > <PUBCHEM_BONDANNOTATIONS>
641 19 1 6
642 11 21 8
643 11 27 8
644 12 45 6
645 13 46 6
646 15 25 5
647 16 50 5
648 20 2 5
649 21 23 8
650 23 26 8
651 26 27 8
652 26 29 8
653 27 31 8
654 29 32 8
655 31 33 8
656 32 33 8
657 35 36 8
658 35 37 8
659 36 39 8
660 37 38 8
661 38 41 8
662 39 41 8
663
664 > <PHARAO_TANIMOTO>
665 0.19772
666
667 > <PHARAO_TVERSKY_REF>
668 0.503107
669
670 > <PHARAO_TVERSKY_DB>
671 0.2457
672
673 $$$$
674 24847843
675 OpenBabel07171214472D
676
677 109115 0 0 1 0 0 0 0 0999 V2000
678 3.4030 1.2327 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
679 6.8950 -0.8020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
680 3.4030 -0.7673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
681 6.3572 5.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
682 7.7567 7.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
683 4.6127 5.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
684 3.3389 6.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
685 8.1103 8.8622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
686 -1.9242 9.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
687 11.7134 8.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
688 11.0062 5.6044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
689 12.3388 7.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
690 7.3850 -1.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
691 6.3850 -1.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
692 3.9030 -1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
693 2.9030 0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
694 4.0183 9.7982 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
695 1.5653 8.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
696 7.8011 -0.2881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
697 6.8950 1.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
698 2.5370 -1.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
699 4.6730 7.8352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
700 5.3699 8.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
701 3.6558 8.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
702 4.9923 6.7982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
703 3.3492 9.0551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
704 5.0404 9.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
705 6.4346 8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
706 6.0518 6.5645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
707 6.7778 7.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
708 2.3711 9.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
709 3.7093 10.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
710 2.7312 10.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
711 2.0620 10.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
712 4.3146 6.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
713 1.0680 10.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
714 0.7616 9.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
715 7.3345 5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
716 0.3864 10.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
717 8.4230 7.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
718 -0.2476 9.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
719 -0.6279 10.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
720 -0.9470 9.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
721 3.9350 4.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
722 9.4019 7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
723 9.7146 6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
724 10.0682 8.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
725 11.0471 8.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
726 10.6936 6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
727 -2.5968 10.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
728 11.3598 7.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
729 11.4007 9.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
730 10.3401 4.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
731 13.0050 7.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
732 6.0011 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
733 6.0011 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
734 7.8011 0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
735 5.1351 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736 4.2690 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737 5.1351 1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
738 4.2690 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
739 4.0969 7.2101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
740 5.9314 9.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
741 3.0408 7.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
742 3.6278 7.4402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
743 5.1782 6.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
744 2.7756 8.4278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
745 5.6535 9.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
746 5.0541 10.2172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
747 7.0476 8.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
748 6.4482 9.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
749 6.6580 6.4344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
750 6.9705 6.7815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
751 4.3233 10.8356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
752 3.7310 11.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
753 2.9634 11.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
754 2.2054 11.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
755 1.5642 8.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
756 7.2033 4.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
757 7.9404 5.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
758 7.4657 6.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
759 0.5843 11.5785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
760 -0.4318 8.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
761 -1.0414 11.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
762 3.4791 4.7931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
763 3.5149 3.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
764 4.3909 3.9528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
765 9.3015 6.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
766 9.8743 9.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
767 -2.1380 10.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
768 -3.0138 10.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
769 -3.0556 9.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
770 11.9896 10.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
771 11.2069 10.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
772 10.8118 9.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
773 9.8776 5.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
774 9.9270 4.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
775 10.8024 4.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
776 13.4674 7.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
777 13.4181 8.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
778 12.5427 8.2546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
779 8.4119 0.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
780 8.0101 1.3372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
781 8.3368 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
782 6.8879 1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
783 5.1351 -1.3873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
784 5.1351 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
785 2.0000 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
786 2.5370 -1.8873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
787 1 61 1 0 0 0 0
788 2 13 2 0 0 0 0
789 2 14 2 0 0 0 0
790 2 19 1 0 0 0 0
791 2 55 1 0 0 0 0
792 3 15 2 0 0 0 0
793 3 16 2 0 0 0 0
794 3 21 1 0 0 0 0
795 3 59 1 0 0 0 0
796 4 38 1 0 0 0 0
797 5 40 1 0 0 0 0
798 6 35 1 0 0 0 0
799 6 44 1 0 0 0 0
800 7 35 2 0 0 0 0
801 8 40 2 0 0 0 0
802 9 43 1 0 0 0 0
803 9 50 1 0 0 0 0
804 10 48 1 0 0 0 0
805 10 52 1 0 0 0 0
806 11 49 1 0 0 0 0
807 11 53 1 0 0 0 0
808 12 51 1 0 0 0 0
809 12 54 1 0 0 0 0
810 17 26 1 0 0 0 0
811 17 27 1 0 0 0 0
812 17 32 1 0 0 0 0
813 18 31 1 0 0 0 0
814 18 37 1 0 0 0 0
815 18 78 1 0 0 0 0
816 19 57 1 0 0 0 0
817 19104 1 0 0 0 0
818 20 56 1 0 0 0 0
819 20 57 1 0 0 0 0
820 20105 1 0 0 0 0
821 21108 1 0 0 0 0
822 21109 1 0 0 0 0
823 22 23 1 0 0 0 0
824 22 24 1 0 0 0 0
825 22 25 1 0 0 0 0
826 22 62 1 6 0 0 0
827 23 27 1 0 0 0 0
828 23 28 1 0 0 0 0
829 23 63 1 6 0 0 0
830 24 26 1 0 0 0 0
831 24 64 1 0 0 0 0
832 24 65 1 0 0 0 0
833 25 29 1 0 0 0 0
834 25 35 1 0 0 0 0
835 25 66 1 6 0 0 0
836 26 31 1 0 0 0 0
837 26 67 1 1 0 0 0
838 27 68 1 0 0 0 0
839 27 69 1 0 0 0 0
840 28 30 1 0 0 0 0
841 28 70 1 0 0 0 0
842 28 71 1 0 0 0 0
843 29 4 1 0 0 0 0
844 29 30 1 0 0 0 0
845 29 72 1 1 0 0 0
846 30 5 1 0 0 0 0
847 30 73 1 6 0 0 0
848 31 34 2 0 0 0 0
849 32 33 1 0 0 0 0
850 32 74 1 0 0 0 0
851 32 75 1 0 0 0 0
852 33 34 1 0 0 0 0
853 33 76 1 0 0 0 0
854 33 77 1 0 0 0 0
855 34 36 1 0 0 0 0
856 36 37 2 0 0 0 0
857 36 39 1 0 0 0 0
858 37 41 1 0 0 0 0
859 38 79 1 0 0 0 0
860 38 80 1 0 0 0 0
861 38 81 1 0 0 0 0
862 39 42 2 0 0 0 0
863 39 82 1 0 0 0 0
864 40 45 1 0 0 0 0
865 41 43 2 0 0 0 0
866 41 83 1 0 0 0 0
867 42 43 1 0 0 0 0
868 42 84 1 0 0 0 0
869 44 85 1 0 0 0 0
870 44 86 1 0 0 0 0
871 44 87 1 0 0 0 0
872 45 46 2 0 0 0 0
873 45 47 1 0 0 0 0
874 46 49 1 0 0 0 0
875 46 88 1 0 0 0 0
876 47 48 2 0 0 0 0
877 47 89 1 0 0 0 0
878 48 51 1 0 0 0 0
879 49 51 2 0 0 0 0
880 50 90 1 0 0 0 0
881 50 91 1 0 0 0 0
882 50 92 1 0 0 0 0
883 52 93 1 0 0 0 0
884 52 94 1 0 0 0 0
885 52 95 1 0 0 0 0
886 53 96 1 0 0 0 0
887 53 97 1 0 0 0 0
888 53 98 1 0 0 0 0
889 54 99 1 0 0 0 0
890 54100 1 0 0 0 0
891 54101 1 0 0 0 0
892 55 56 1 0 0 0 0
893 55 58 2 0 0 0 0
894 56 60 2 0 0 0 0
895 57102 1 0 0 0 0
896 57103 1 0 0 0 0
897 58 59 1 0 0 0 0
898 58106 1 0 0 0 0
899 59 61 2 0 0 0 0
900 60 61 1 0 0 0 0
901 60107 1 0 0 0 0
902 M END
903 > <PUBCHEM_COMPOUND_CID>
904 24847843
905
906 > <PUBCHEM_COMPOUND_CANONICALIZED>
907 1
908
909 > <PUBCHEM_CACTVS_COMPLEXITY>
910 1500
911
912 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
913 17
914
915 > <PUBCHEM_CACTVS_HBOND_DONOR>
916 4
917
918 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
919 11
920
921 > <PUBCHEM_CACTVS_SUBSKEYS>
922 AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA==
923
924 > <PUBCHEM_IUPAC_OPENEYE_NAME>
925 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
926
927 > <PUBCHEM_IUPAC_CAS_NAME>
928 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
929
930 > <PUBCHEM_IUPAC_NAME>
931 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
932
933 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
934 6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
935
936 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
937 6-chloro-1,1-diketo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide; (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester
938
939 > <PUBCHEM_IUPAC_INCHI>
940 InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1
941
942 > <PUBCHEM_IUPAC_INCHIKEY>
943 NJKRHQRIYAWMRO-BQTSRIDJSA-N
944
945 > <PUBCHEM_EXACT_MASS>
946 905.237856
947
948 > <PUBCHEM_MOLECULAR_FORMULA>
949 C40H48ClN5O13S2
950
951 > <PUBCHEM_MOLECULAR_WEIGHT>
952 906.41782
953
954 > <PUBCHEM_OPENEYE_CAN_SMILES>
955 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
956
957 > <PUBCHEM_OPENEYE_ISO_SMILES>
958 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
959
960 > <PUBCHEM_CACTVS_TPSA>
961 253
962
963 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
964 905.237856
965
966 > <PUBCHEM_TOTAL_CHARGE>
967 0
968
969 > <PUBCHEM_HEAVY_ATOM_COUNT>
970 61
971
972 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
973 6
974
975 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
976 0
977
978 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
979 0
980
981 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
982 0
983
984 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
985 0
986
987 > <PUBCHEM_COMPONENT_COUNT>
988 2
989
990 > <PUBCHEM_CACTVS_TAUTO_COUNT>
991 1
992
993 > <PUBCHEM_COORDINATE_TYPE>
994 1
995 5
996 255
997
998 > <PUBCHEM_BONDANNOTATIONS>
999 18 31 8
1000 18 37 8
1001 22 62 6
1002 23 63 6
1003 25 35 5
1004 26 67 5
1005 31 34 8
1006 34 36 8
1007 36 37 8
1008 36 39 8
1009 37 41 8
1010 39 42 8
1011 29 4 6
1012 41 43 8
1013 42 43 8
1014 45 46 8
1015 45 47 8
1016 46 49 8
1017 47 48 8
1018 48 51 8
1019 49 51 8
1020 30 5 5
1021 55 56 8
1022 55 58 8
1023 56 60 8
1024 58 59 8
1025 59 61 8
1026 60 61 8
1027
1028 > <PHARAO_TANIMOTO>
1029 0.328121
1030
1031 > <PHARAO_TVERSKY_REF>
1032 1
1033
1034 > <PHARAO_TVERSKY_DB>
1035 0.328121
1036
1037 $$$$
1038 473727
1039 OpenBabel07171214472D
1040
1041 59 64 0 0 0 0 0 0 0 0999 V2000
1042 3.0702 -1.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1043 3.0741 0.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1044 6.6468 0.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1045 6.6419 -1.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1046 2.4886 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1047 1.6810 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1048 1.6782 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1049 4.0172 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1050 4.0196 0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1051 2.7573 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1052 4.8820 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1053 4.8867 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1054 5.7515 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1055 0.7655 -0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1056 1.7878 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1057 5.7492 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1058 1.7783 -2.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1059 3.4234 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1060 7.5516 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1061 7.5491 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1062 6.6376 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1063 1.4653 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1064 3.1104 -3.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1065 8.4841 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1066 2.1314 -3.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1067 8.4790 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1068 7.4990 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1069 5.7671 2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1070 9.4266 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1071 9.4240 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1072 7.4898 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1073 5.7579 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 6.6193 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1075 1.0854 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1076 1.4078 -0.2138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1077 1.3301 -1.3459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1078 2.1230 -1.2645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1079 4.8805 -1.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1080 4.8882 1.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1081 1.0191 0.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1082 0.1997 -0.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1083 0.5120 -0.9895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1084 2.4043 1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1085 1.8541 1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1086 1.1714 1.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1087 1.3653 -1.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1088 4.0303 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1089 0.8584 -3.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1090 3.5234 -4.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1091 8.4784 1.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1092 1.9374 -4.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1093 8.4703 -1.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1094 8.0388 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1095 5.2330 1.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1096 9.9631 0.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1097 9.9590 -1.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1098 8.0240 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1099 5.2181 3.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1100 6.6136 4.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1101 1 5 1 0 0 0 0
1102 1 8 1 0 0 0 0
1103 1 10 1 0 0 0 0
1104 2 5 1 0 0 0 0
1105 2 9 2 0 0 0 0
1106 3 13 1 0 0 0 0
1107 3 19 1 0 0 0 0
1108 3 21 1 0 0 0 0
1109 4 16 2 0 0 0 0
1110 4 20 1 0 0 0 0
1111 5 6 1 0 0 0 0
1112 5 7 1 0 0 0 0
1113 6 15 1 0 0 0 0
1114 6 34 1 0 0 0 0
1115 6 35 1 0 0 0 0
1116 7 14 1 0 0 0 0
1117 7 36 1 0 0 0 0
1118 7 37 1 0 0 0 0
1119 8 9 1 0 0 0 0
1120 8 11 2 0 0 0 0
1121 9 12 1 0 0 0 0
1122 10 17 2 0 0 0 0
1123 10 18 1 0 0 0 0
1124 11 16 1 0 0 0 0
1125 11 38 1 0 0 0 0
1126 12 13 2 0 0 0 0
1127 12 39 1 0 0 0 0
1128 13 16 1 0 0 0 0
1129 14 40 1 0 0 0 0
1130 14 41 1 0 0 0 0
1131 14 42 1 0 0 0 0
1132 15 43 1 0 0 0 0
1133 15 44 1 0 0 0 0
1134 15 45 1 0 0 0 0
1135 17 22 1 0 0 0 0
1136 17 46 1 0 0 0 0
1137 18 23 2 0 0 0 0
1138 18 47 1 0 0 0 0
1139 19 20 1 0 0 0 0
1140 19 24 2 0 0 0 0
1141 20 26 2 0 0 0 0
1142 21 27 2 0 0 0 0
1143 21 28 1 0 0 0 0
1144 22 25 2 0 0 0 0
1145 22 48 1 0 0 0 0
1146 23 25 1 0 0 0 0
1147 23 49 1 0 0 0 0
1148 24 29 1 0 0 0 0
1149 24 50 1 0 0 0 0
1150 25 51 1 0 0 0 0
1151 26 30 1 0 0 0 0
1152 26 52 1 0 0 0 0
1153 27 31 1 0 0 0 0
1154 27 53 1 0 0 0 0
1155 28 32 2 0 0 0 0
1156 28 54 1 0 0 0 0
1157 29 30 2 0 0 0 0
1158 29 55 1 0 0 0 0
1159 30 56 1 0 0 0 0
1160 31 33 2 0 0 0 0
1161 31 57 1 0 0 0 0
1162 32 33 1 0 0 0 0
1163 32 58 1 0 0 0 0
1164 33 59 1 0 0 0 0
1165 M END
1166 > <PUBCHEM_COMPOUND_CID>
1167 473727
1168
1169 > <PUBCHEM_COMPOUND_CANONICALIZED>
1170 1
1171
1172 > <PUBCHEM_CACTVS_COMPLEXITY>
1173 864
1174
1175 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1176 4
1177
1178 > <PUBCHEM_CACTVS_HBOND_DONOR>
1179 0
1180
1181 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
1182 4
1183
1184 > <PUBCHEM_CACTVS_SUBSKEYS>
1185 AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
1186
1187 > <PUBCHEM_IUPAC_OPENEYE_NAME>
1188 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1189
1190 > <PUBCHEM_IUPAC_CAS_NAME>
1191 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
1192
1193 > <PUBCHEM_IUPAC_NAME>
1194 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
1195
1196 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1197 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1198
1199 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1200 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1201
1202 > <PUBCHEM_IUPAC_INCHI>
1203 InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3
1204
1205 > <PUBCHEM_IUPAC_INCHIKEY>
1206 UOOUPHIKFMZJEA-UHFFFAOYSA-N
1207
1208 > <PUBCHEM_XLOGP3_AA>
1209 6.5
1210
1211 > <PUBCHEM_EXACT_MASS>
1212 430.215747
1213
1214 > <PUBCHEM_MOLECULAR_FORMULA>
1215 C29H26N4
1216
1217 > <PUBCHEM_MOLECULAR_WEIGHT>
1218 430.54354
1219
1220 > <PUBCHEM_OPENEYE_CAN_SMILES>
1221 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
1222
1223 > <PUBCHEM_OPENEYE_ISO_SMILES>
1224 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
1225
1226 > <PUBCHEM_CACTVS_TPSA>
1227 31.2
1228
1229 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
1230 430.215747
1231
1232 > <PUBCHEM_TOTAL_CHARGE>
1233 0
1234
1235 > <PUBCHEM_HEAVY_ATOM_COUNT>
1236 33
1237
1238 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1239 0
1240
1241 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1242 0
1243
1244 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
1245 0
1246
1247 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1248 0
1249
1250 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1251 0
1252
1253 > <PUBCHEM_COMPONENT_COUNT>
1254 1
1255
1256 > <PUBCHEM_CACTVS_TAUTO_COUNT>
1257 1
1258
1259 > <PUBCHEM_COORDINATE_TYPE>
1260 1
1261 5
1262 255
1263
1264 > <PUBCHEM_BONDANNOTATIONS>
1265 10 17 8
1266 10 18 8
1267 11 16 8
1268 12 13 8
1269 13 16 8
1270 17 22 8
1271 18 23 8
1272 19 20 8
1273 19 24 8
1274 20 26 8
1275 21 27 8
1276 21 28 8
1277 22 25 8
1278 23 25 8
1279 24 29 8
1280 26 30 8
1281 27 31 8
1282 28 32 8
1283 29 30 8
1284 31 33 8
1285 32 33 8
1286 8 11 8
1287 8 9 8
1288 9 12 8
1289
1290 > <PHARAO_TANIMOTO>
1291 0.171691
1292
1293 > <PHARAO_TVERSKY_REF>
1294 0.381328
1295
1296 > <PHARAO_TVERSKY_DB>
1297 0.237983
1298
1299 $$$$
1300 473726
1301 OpenBabel07171214472D
1302
1303 56 61 0 0 1 0 0 0 0 0999 V2000
1304 3.0702 -1.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1305 3.0741 0.5565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1306 6.6468 0.7779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1307 6.6418 -1.2914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1308 2.4885 -0.2468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1309 4.0171 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1310 1.6809 0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1311 4.0195 0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1312 1.6781 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1313 2.7573 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1314 4.8820 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1315 5.7516 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1316 4.8868 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1317 5.7492 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1318 1.7878 1.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1319 7.5517 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1320 1.7783 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1321 3.4233 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1322 7.5492 -0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1323 6.6377 1.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1324 1.4654 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1325 3.1105 -3.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1326 8.4842 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1327 8.4790 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1328 2.1314 -3.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1329 7.4991 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1330 5.7671 2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1331 9.4266 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1332 9.4240 -0.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1333 7.4899 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1334 5.7580 3.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1335 6.6194 3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1336 1.0854 0.5152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1337 1.4078 -0.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1338 1.3149 -0.3302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1339 1.1757 -1.1959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1340 2.0413 -1.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1341 4.8805 -1.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1342 4.8883 1.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1343 2.4043 1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1344 1.8541 1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1345 1.1714 1.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1346 1.3653 -1.7441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1347 4.0303 -2.6222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1348 8.4785 1.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1349 0.8584 -3.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1350 3.5234 -4.1608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1351 8.4703 -1.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1352 1.9374 -4.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1353 8.0389 1.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1354 5.2330 1.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1355 9.9632 0.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1356 9.9591 -1.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1357 8.0240 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1358 5.2182 3.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1359 6.6137 4.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1360 1 5 1 0 0 0 0
1361 1 6 1 0 0 0 0
1362 1 10 1 0 0 0 0
1363 2 5 1 0 0 0 0
1364 2 8 2 0 0 0 0
1365 3 12 1 0 0 0 0
1366 3 16 1 0 0 0 0
1367 3 20 1 0 0 0 0
1368 4 14 2 0 0 0 0
1369 4 19 1 0 0 0 0
1370 5 7 1 0 0 0 0
1371 5 9 1 0 0 0 0
1372 6 8 1 0 0 0 0
1373 6 11 2 0 0 0 0
1374 7 15 1 0 0 0 0
1375 7 33 1 0 0 0 0
1376 7 34 1 0 0 0 0
1377 8 13 1 0 0 0 0
1378 9 35 1 0 0 0 0
1379 9 36 1 0 0 0 0
1380 9 37 1 0 0 0 0
1381 10 17 2 0 0 0 0
1382 10 18 1 0 0 0 0
1383 11 14 1 0 0 0 0
1384 11 38 1 0 0 0 0
1385 12 13 2 0 0 0 0
1386 12 14 1 0 0 0 0
1387 13 39 1 0 0 0 0
1388 15 40 1 0 0 0 0
1389 15 41 1 0 0 0 0
1390 15 42 1 0 0 0 0
1391 16 19 1 0 0 0 0
1392 16 23 2 0 0 0 0
1393 17 21 1 0 0 0 0
1394 17 43 1 0 0 0 0
1395 18 22 2 0 0 0 0
1396 18 44 1 0 0 0 0
1397 19 24 2 0 0 0 0
1398 20 26 2 0 0 0 0
1399 20 27 1 0 0 0 0
1400 21 25 2 0 0 0 0
1401 21 46 1 0 0 0 0
1402 22 25 1 0 0 0 0
1403 22 47 1 0 0 0 0
1404 23 28 1 0 0 0 0
1405 23 45 1 0 0 0 0
1406 24 29 1 0 0 0 0
1407 24 48 1 0 0 0 0
1408 25 49 1 0 0 0 0
1409 26 30 1 0 0 0 0
1410 26 50 1 0 0 0 0
1411 27 31 2 0 0 0 0
1412 27 51 1 0 0 0 0
1413 28 29 2 0 0 0 0
1414 28 52 1 0 0 0 0
1415 29 53 1 0 0 0 0
1416 30 32 2 0 0 0 0
1417 30 54 1 0 0 0 0
1418 31 32 1 0 0 0 0
1419 31 55 1 0 0 0 0
1420 32 56 1 0 0 0 0
1421 M END
1422 > <PUBCHEM_COMPOUND_CID>
1423 473726
1424
1425 > <PUBCHEM_COMPOUND_CANONICALIZED>
1426 1
1427
1428 > <PUBCHEM_CACTVS_COMPLEXITY>
1429 855
1430
1431 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1432 4
1433
1434 > <PUBCHEM_CACTVS_HBOND_DONOR>
1435 0
1436
1437 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
1438 3
1439
1440 > <PUBCHEM_CACTVS_SUBSKEYS>
1441 AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
1442
1443 > <PUBCHEM_IUPAC_OPENEYE_NAME>
1444 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1445
1446 > <PUBCHEM_IUPAC_CAS_NAME>
1447 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
1448
1449 > <PUBCHEM_IUPAC_NAME>
1450 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
1451
1452 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1453 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1454
1455 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1456 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1457
1458 > <PUBCHEM_IUPAC_INCHI>
1459 InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3
1460
1461 > <PUBCHEM_IUPAC_INCHIKEY>
1462 YQCDIJPZZOKCLA-UHFFFAOYSA-N
1463
1464 > <PUBCHEM_XLOGP3_AA>
1465 6
1466
1467 > <PUBCHEM_EXACT_MASS>
1468 416.200097
1469
1470 > <PUBCHEM_MOLECULAR_FORMULA>
1471 C28H24N4
1472
1473 > <PUBCHEM_MOLECULAR_WEIGHT>
1474 416.51696
1475
1476 > <PUBCHEM_OPENEYE_CAN_SMILES>
1477 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
1478
1479 > <PUBCHEM_OPENEYE_ISO_SMILES>
1480 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
1481
1482 > <PUBCHEM_CACTVS_TPSA>
1483 31.2
1484
1485 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
1486 416.200097
1487
1488 > <PUBCHEM_TOTAL_CHARGE>
1489 0
1490
1491 > <PUBCHEM_HEAVY_ATOM_COUNT>
1492 32
1493
1494 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1495 0
1496
1497 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1498 1
1499
1500 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
1501 0
1502
1503 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1504 0
1505
1506 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1507 0
1508
1509 > <PUBCHEM_COMPONENT_COUNT>
1510 1
1511
1512 > <PUBCHEM_CACTVS_TAUTO_COUNT>
1513 1
1514
1515 > <PUBCHEM_COORDINATE_TYPE>
1516 1
1517 5
1518 255
1519
1520 > <PUBCHEM_BONDANNOTATIONS>
1521 10 17 8
1522 10 18 8
1523 11 14 8
1524 12 13 8
1525 12 14 8
1526 16 19 8
1527 16 23 8
1528 17 21 8
1529 18 22 8
1530 19 24 8
1531 20 26 8
1532 20 27 8
1533 21 25 8
1534 22 25 8
1535 23 28 8
1536 24 29 8
1537 26 30 8
1538 27 31 8
1539 28 29 8
1540 30 32 8
1541 31 32 8
1542 5 9 3
1543 6 11 8
1544 6 8 8
1545 8 13 8
1546
1547 > <PHARAO_TANIMOTO>
1548 0.188319
1549
1550 > <PHARAO_TVERSKY_REF>
1551 0.38133
1552
1553 > <PHARAO_TVERSKY_DB>
1554 0.27117
1555
1556 $$$$