Mercurial > repos > bgruening > align_it

comparison test-data/6mol.sdf @ 0:c021d69c8e2e draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/align-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
author bgruening
date Mon, 22 May 2017 03:02:09 -0400
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comparison
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-1:000000000000 0:c021d69c8e2e
1 3639
2 -OEChem-06261205352D
3
4 25 26 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 $$$$
164 3440
165 -OEChem-06261205352D
166
167 32 33 0 0 0 0 0 0 0999 V2000
168 2.0000 1.8644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
169 3.7320 2.8644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
170 3.6750 -3.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
171 4.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
172 2.7320 2.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
173 6.3301 0.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
174 5.4641 -1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
175 3.7320 -1.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
176 3.7320 3.8644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
177 3.7320 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
178 3.7320 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
179 4.5981 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
180 4.5981 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
181 2.8660 -1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
182 2.8660 0.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
183 2.8660 1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
184 2.8660 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
185 5.4641 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
186 2.0570 -3.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
187 2.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
188 3.3660 -4.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
189 5.1350 1.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
190 2.6540 -1.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
191 2.2554 -1.7432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
192 4.2690 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
193 2.3291 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
194 1.4674 -3.0318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
195 4.2690 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
196 3.1951 4.1744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
197 2.0016 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
198 3.7304 -4.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
199 6.8671 0.0544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
200 1 16 1 0 0 0 0
201 2 4 2 0 0 0 0
202 2 5 2 0 0 0 0
203 2 9 1 0 0 0 0
204 2 11 1 0 0 0 0
205 3 17 1 0 0 0 0
206 3 21 1 0 0 0 0
207 6 18 1 0 0 0 0
208 6 32 1 0 0 0 0
209 7 18 2 0 0 0 0
210 8 10 1 0 0 0 0
211 8 14 1 0 0 0 0
212 8 25 1 0 0 0 0
213 9 28 1 0 0 0 0
214 9 29 1 0 0 0 0
215 10 12 1 0 0 0 0
216 10 15 2 0 0 0 0
217 11 13 1 0 0 0 0
218 11 16 2 0 0 0 0
219 12 13 2 0 0 0 0
220 12 18 1 0 0 0 0
221 13 22 1 0 0 0 0
222 14 17 1 0 0 0 0
223 14 23 1 0 0 0 0
224 14 24 1 0 0 0 0
225 15 16 1 0 0 0 0
226 15 26 1 0 0 0 0
227 17 19 2 0 0 0 0
228 19 20 1 0 0 0 0
229 19 27 1 0 0 0 0
230 20 21 2 0 0 0 0
231 20 30 1 0 0 0 0
232 21 31 1 0 0 0 0
233 M END
234 > <PUBCHEM_COMPOUND_CID>
235 3440
236
237 > <PUBCHEM_COMPOUND_CANONICALIZED>
238 1
239
240 > <PUBCHEM_CACTVS_COMPLEXITY>
241 481
242
243 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
244 7
245
246 > <PUBCHEM_CACTVS_HBOND_DONOR>
247 3
248
249 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
250 5
251
252 > <PUBCHEM_CACTVS_SUBSKEYS>
253 AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKIAqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAAAA==
254
255 > <PUBCHEM_IUPAC_OPENEYE_NAME>
256 4-chloro-2-(2-furylmethylamino)-5-sulfamoyl-benzoic acid
257
258 > <PUBCHEM_IUPAC_CAS_NAME>
259 4-chloro-2-(2-furanylmethylamino)-5-sulfamoylbenzoic acid
260
261 > <PUBCHEM_IUPAC_NAME>
262 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
263
264 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
265 4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid
266
267 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
268 4-chloro-2-(2-furfurylamino)-5-sulfamoyl-benzoic acid
269
270 > <PUBCHEM_IUPAC_INCHI>
271 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)
272
273 > <PUBCHEM_IUPAC_INCHIKEY>
274 ZZUFCTLCJUWOSV-UHFFFAOYSA-N
275
276 > <PUBCHEM_XLOGP3>
277 2
278
279 > <PUBCHEM_EXACT_MASS>
280 330.00772
281
282 > <PUBCHEM_MOLECULAR_FORMULA>
283 C12H11ClN2O5S
284
285 > <PUBCHEM_MOLECULAR_WEIGHT>
286 330.74414
287
288 > <PUBCHEM_OPENEYE_CAN_SMILES>
289 C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
290
291 > <PUBCHEM_OPENEYE_ISO_SMILES>
292 C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
293
294 > <PUBCHEM_CACTVS_TPSA>
295 131
296
297 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
298 330.00772
299
300 > <PUBCHEM_TOTAL_CHARGE>
301 0
302
303 > <PUBCHEM_HEAVY_ATOM_COUNT>
304 21
305
306 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
307 0
308
309 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
310 0
311
312 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
313 0
314
315 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
316 0
317
318 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
319 0
320
321 > <PUBCHEM_COMPONENT_COUNT>
322 1
323
324 > <PUBCHEM_CACTVS_TAUTO_COUNT>
325 4
326
327 > <PUBCHEM_COORDINATE_TYPE>
328 1
329 5
330 255
331
332 > <PUBCHEM_BONDANNOTATIONS>
333 10 12 8
334 10 15 8
335 11 13 8
336 11 16 8
337 12 13 8
338 15 16 8
339 17 19 8
340 19 20 8
341 20 21 8
342 3 17 8
343 3 21 8
344
345 $$$$
346 5770
347 -OEChem-06261205352D
348
349 84 89 0 1 0 0 0 0 0999 V2000
350 10.9540 -2.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
351 12.3536 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
352 9.2094 -2.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
353 7.9357 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
354 12.7071 1.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
355 2.6726 1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
356 16.3102 1.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
357 15.6031 -2.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
358 16.9356 -0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
359 8.6152 2.1163 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
360 6.1621 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
361 9.2698 0.1532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
362 9.9668 0.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
363 8.2526 0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
364 9.5891 -0.8837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
365 7.9460 1.3731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
366 9.6372 1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
367 11.0314 0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
368 10.6486 -1.1175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
369 11.3746 -0.3112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
370 6.9679 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
371 8.3061 3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372 6.6589 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
373 7.3280 3.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
374 8.9114 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
375 5.6648 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376 5.3584 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
377 11.9313 -2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
378 4.9832 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
379 13.0198 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
380 4.3492 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
381 3.9689 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
382 3.6498 2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
383 8.5317 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
384 13.9988 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
385 14.3114 -0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
386 14.6650 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
387 15.6440 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
388 15.2904 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
389 2.0000 2.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
390 15.9566 -0.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
391 15.9975 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
392 14.9368 -2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
393 17.6018 0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
394 8.6937 -0.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
395 10.5282 1.5655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
396 7.6376 0.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
397 8.2246 -0.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
398 9.7750 -1.4752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
399 7.3724 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
400 10.2503 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
401 9.6509 2.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
402 11.6444 0.8107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
403 11.0451 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
404 11.2548 -1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
405 11.5673 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
406 8.9201 3.1536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
407 8.3278 3.6869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
408 7.5602 3.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
409 6.8022 3.6038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
410 6.1611 0.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
411 11.8001 -2.8874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
412 12.5372 -2.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
413 12.0625 -1.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
414 5.1811 3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
415 4.1650 0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
416 3.5554 3.5626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
417 8.0758 -2.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
418 8.1116 -3.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
419 8.9877 -3.7292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
420 13.8984 -1.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
421 14.4712 1.3609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
422 2.4588 3.0601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
423 1.5830 3.1018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
424 1.5412 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
425 16.5865 2.4573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
426 15.8037 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
427 15.4086 2.0696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
428 14.4745 -2.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
429 14.5237 -3.2857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
430 15.3991 -3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
431 18.0642 -0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
432 18.0149 0.6219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
433 17.1395 0.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
434 19 1 1 6 0 0 0
435 1 28 1 0 0 0 0
436 20 2 1 1 0 0 0
437 2 30 1 0 0 0 0
438 3 25 1 0 0 0 0
439 3 34 1 0 0 0 0
440 4 25 2 0 0 0 0
441 5 30 2 0 0 0 0
442 6 33 1 0 0 0 0
443 6 40 1 0 0 0 0
444 7 38 1 0 0 0 0
445 7 42 1 0 0 0 0
446 8 39 1 0 0 0 0
447 8 43 1 0 0 0 0
448 9 41 1 0 0 0 0
449 9 44 1 0 0 0 0
450 10 16 1 0 0 0 0
451 10 17 1 0 0 0 0
452 10 22 1 0 0 0 0
453 11 21 1 0 0 0 0
454 11 27 1 0 0 0 0
455 11 61 1 0 0 0 0
456 12 13 1 0 0 0 0
457 12 14 1 0 0 0 0
458 12 15 1 0 0 0 0
459 12 45 1 6 0 0 0
460 13 17 1 0 0 0 0
461 13 18 1 0 0 0 0
462 13 46 1 6 0 0 0
463 14 16 1 0 0 0 0
464 14 47 1 0 0 0 0
465 14 48 1 0 0 0 0
466 15 19 1 0 0 0 0
467 15 25 1 1 0 0 0
468 15 49 1 0 0 0 0
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470 16 50 1 1 0 0 0
471 17 51 1 0 0 0 0
472 17 52 1 0 0 0 0
473 18 20 1 0 0 0 0
474 18 53 1 0 0 0 0
475 18 54 1 0 0 0 0
476 19 20 1 0 0 0 0
477 19 55 1 0 0 0 0
478 20 56 1 0 0 0 0
479 21 23 2 0 0 0 0
480 22 24 1 0 0 0 0
481 22 57 1 0 0 0 0
482 22 58 1 0 0 0 0
483 23 24 1 0 0 0 0
484 23 26 1 0 0 0 0
485 24 59 1 0 0 0 0
486 24 60 1 0 0 0 0
487 26 27 2 0 0 0 0
488 26 29 1 0 0 0 0
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490 28 62 1 0 0 0 0
491 28 63 1 0 0 0 0
492 28 64 1 0 0 0 0
493 29 32 2 0 0 0 0
494 29 65 1 0 0 0 0
495 30 35 1 0 0 0 0
496 31 33 2 0 0 0 0
497 31 66 1 0 0 0 0
498 32 33 1 0 0 0 0
499 32 67 1 0 0 0 0
500 34 68 1 0 0 0 0
501 34 69 1 0 0 0 0
502 34 70 1 0 0 0 0
503 35 36 2 0 0 0 0
504 35 37 1 0 0 0 0
505 36 39 1 0 0 0 0
506 36 71 1 0 0 0 0
507 37 38 2 0 0 0 0
508 37 72 1 0 0 0 0
509 38 41 1 0 0 0 0
510 39 41 2 0 0 0 0
511 40 73 1 0 0 0 0
512 40 74 1 0 0 0 0
513 40 75 1 0 0 0 0
514 42 76 1 0 0 0 0
515 42 77 1 0 0 0 0
516 42 78 1 0 0 0 0
517 43 79 1 0 0 0 0
518 43 80 1 0 0 0 0
519 43 81 1 0 0 0 0
520 44 82 1 0 0 0 0
521 44 83 1 0 0 0 0
522 44 84 1 0 0 0 0
523 M END
524 > <PUBCHEM_COMPOUND_CID>
525 5770
526
527 > <PUBCHEM_COMPOUND_CANONICALIZED>
528 1
529
530 > <PUBCHEM_CACTVS_COMPLEXITY>
531 1000
532
533 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
534 10
535
536 > <PUBCHEM_CACTVS_HBOND_DONOR>
537 1
538
539 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
540 10
541
542 > <PUBCHEM_CACTVS_SUBSKEYS>
543 AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACoAyTyTACCiCAlIiAImSE+7NgNZ/bEtZuWMSpn8B3K6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAAAA==
544
545 > <PUBCHEM_IUPAC_OPENEYE_NAME>
546 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
547
548 > <PUBCHEM_IUPAC_CAS_NAME>
549 (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
550
551 > <PUBCHEM_IUPAC_NAME>
552 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
553
554 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
555 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
556
557 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
558 (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
559
560 > <PUBCHEM_IUPAC_INCHI>
561 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
562
563 > <PUBCHEM_IUPAC_INCHIKEY>
564 QEVHRUUCFGRFIF-MDEJGZGSSA-N
565
566 > <PUBCHEM_XLOGP3_AA>
567 4
568
569 > <PUBCHEM_EXACT_MASS>
570 608.273381
571
572 > <PUBCHEM_MOLECULAR_FORMULA>
573 C33H40N2O9
574
575 > <PUBCHEM_MOLECULAR_WEIGHT>
576 608.6787
577
578 > <PUBCHEM_OPENEYE_CAN_SMILES>
579 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
580
581 > <PUBCHEM_OPENEYE_ISO_SMILES>
582 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
583
584 > <PUBCHEM_CACTVS_TPSA>
585 118
586
587 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
588 608.273381
589
590 > <PUBCHEM_TOTAL_CHARGE>
591 0
592
593 > <PUBCHEM_HEAVY_ATOM_COUNT>
594 44
595
596 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
597 6
598
599 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
600 0
601
602 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
603 0
604
605 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
606 0
607
608 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
609 0
610
611 > <PUBCHEM_COMPONENT_COUNT>
612 1
613
614 > <PUBCHEM_CACTVS_TAUTO_COUNT>
615 1
616
617 > <PUBCHEM_COORDINATE_TYPE>
618 1
619 5
620 255
621
622 > <PUBCHEM_BONDANNOTATIONS>
623 19 1 6
624 11 21 8
625 11 27 8
626 12 45 6
627 13 46 6
628 15 25 5
629 16 50 5
630 20 2 5
631 21 23 8
632 23 26 8
633 26 27 8
634 26 29 8
635 27 31 8
636 29 32 8
637 31 33 8
638 32 33 8
639 35 36 8
640 35 37 8
641 36 39 8
642 37 38 8
643 38 41 8
644 39 41 8
645
646 $$$$
647 24847843
648 -OEChem-06261205352D
649
650 109115 0 1 0 0 0 0 0999 V2000
651 6.4585 3.1200 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
652 9.9505 1.0853 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
653 6.4585 1.1200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
654 9.4128 7.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
655 10.8123 9.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
656 7.6682 6.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
657 6.3945 8.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
658 11.1659 10.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
659 1.1314 11.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
660 14.7690 10.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
661 14.0618 7.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
662 15.3944 8.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
663 10.4405 0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
664 9.4405 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
665 6.9585 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
666 5.9585 1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
667 7.0739 11.6855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
668 4.6209 10.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
669 10.8566 1.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
670 9.9505 3.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
671 5.5925 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
672 7.7286 9.7225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
673 8.4255 10.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
674 6.7114 9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
675 8.0479 8.6855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
676 6.4048 10.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
677 8.0960 11.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
678 9.4902 10.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
679 9.1074 8.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
680 9.8334 9.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
681 5.4267 11.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
682 6.7649 12.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
683 5.7868 12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
684 5.1176 12.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
685 7.3702 7.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
686 4.1236 12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
687 3.8172 11.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
688 10.3901 7.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
689 3.4420 12.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
690 11.4786 9.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
691 2.8080 10.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
692 2.4277 12.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
693 2.1086 11.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
694 6.9905 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
695 12.4575 9.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
696 12.7702 8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
697 13.1238 10.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
698 14.1027 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
699 13.7492 8.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
700 0.4588 12.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
701 14.4154 9.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
702 14.4563 11.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
703 13.3956 6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
704 16.0606 9.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
705 9.0566 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
706 9.0566 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
707 10.8566 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
708 8.1906 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
709 7.3245 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
710 8.1906 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
711 7.3245 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
712 7.1525 9.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
713 8.9870 11.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
714 6.0964 9.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
715 6.6834 9.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
716 8.2338 8.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
717 5.8312 10.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
718 8.7091 11.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
719 8.1097 12.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
720 10.1032 10.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
721 9.5038 10.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
722 9.7136 8.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
723 10.0261 8.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
724 7.3789 12.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
725 6.7866 13.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
726 6.0190 13.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
727 5.2610 13.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
728 4.6198 9.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
729 10.2588 6.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
730 10.9960 7.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
731 10.5213 7.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
732 3.6399 13.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
733 2.6238 10.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
734 2.0142 13.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
735 6.5346 6.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
736 6.5704 5.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
737 7.4464 5.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
738 12.3571 8.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
739 12.9299 10.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
740 0.9176 12.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
741 0.0418 12.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
742 0.0000 11.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
743 15.0452 12.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
744 14.2625 12.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
745 13.8674 11.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
746 12.9332 7.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
747 12.9825 6.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
748 13.8579 6.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
749 16.5230 9.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
750 16.4737 10.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
751 15.5983 10.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
752 11.4674 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
753 11.0656 3.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
754 11.3923 1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
755 9.9434 3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
756 8.1906 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
757 8.1906 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
758 5.0555 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
759 5.5925 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
760 1 61 1 0 0 0 0
761 2 13 2 0 0 0 0
762 2 14 2 0 0 0 0
763 2 19 1 0 0 0 0
764 2 55 1 0 0 0 0
765 3 15 2 0 0 0 0
766 3 16 2 0 0 0 0
767 3 21 1 0 0 0 0
768 3 59 1 0 0 0 0
769 29 4 1 6 0 0 0
770 4 38 1 0 0 0 0
771 30 5 1 1 0 0 0
772 5 40 1 0 0 0 0
773 6 35 1 0 0 0 0
774 6 44 1 0 0 0 0
775 7 35 2 0 0 0 0
776 8 40 2 0 0 0 0
777 9 43 1 0 0 0 0
778 9 50 1 0 0 0 0
779 10 48 1 0 0 0 0
780 10 52 1 0 0 0 0
781 11 49 1 0 0 0 0
782 11 53 1 0 0 0 0
783 12 51 1 0 0 0 0
784 12 54 1 0 0 0 0
785 17 26 1 0 0 0 0
786 17 27 1 0 0 0 0
787 17 32 1 0 0 0 0
788 18 31 1 0 0 0 0
789 18 37 1 0 0 0 0
790 18 78 1 0 0 0 0
791 19 57 1 0 0 0 0
792 19104 1 0 0 0 0
793 20 56 1 0 0 0 0
794 20 57 1 0 0 0 0
795 20105 1 0 0 0 0
796 21108 1 0 0 0 0
797 21109 1 0 0 0 0
798 22 23 1 0 0 0 0
799 22 24 1 0 0 0 0
800 22 25 1 0 0 0 0
801 22 62 1 6 0 0 0
802 23 27 1 0 0 0 0
803 23 28 1 0 0 0 0
804 23 63 1 6 0 0 0
805 24 26 1 0 0 0 0
806 24 64 1 0 0 0 0
807 24 65 1 0 0 0 0
808 25 29 1 0 0 0 0
809 25 35 1 1 0 0 0
810 25 66 1 0 0 0 0
811 26 31 1 0 0 0 0
812 26 67 1 1 0 0 0
813 27 68 1 0 0 0 0
814 27 69 1 0 0 0 0
815 28 30 1 0 0 0 0
816 28 70 1 0 0 0 0
817 28 71 1 0 0 0 0
818 29 30 1 0 0 0 0
819 29 72 1 0 0 0 0
820 30 73 1 0 0 0 0
821 31 34 2 0 0 0 0
822 32 33 1 0 0 0 0
823 32 74 1 0 0 0 0
824 32 75 1 0 0 0 0
825 33 34 1 0 0 0 0
826 33 76 1 0 0 0 0
827 33 77 1 0 0 0 0
828 34 36 1 0 0 0 0
829 36 37 2 0 0 0 0
830 36 39 1 0 0 0 0
831 37 41 1 0 0 0 0
832 38 79 1 0 0 0 0
833 38 80 1 0 0 0 0
834 38 81 1 0 0 0 0
835 39 42 2 0 0 0 0
836 39 82 1 0 0 0 0
837 40 45 1 0 0 0 0
838 41 43 2 0 0 0 0
839 41 83 1 0 0 0 0
840 42 43 1 0 0 0 0
841 42 84 1 0 0 0 0
842 44 85 1 0 0 0 0
843 44 86 1 0 0 0 0
844 44 87 1 0 0 0 0
845 45 46 2 0 0 0 0
846 45 47 1 0 0 0 0
847 46 49 1 0 0 0 0
848 46 88 1 0 0 0 0
849 47 48 2 0 0 0 0
850 47 89 1 0 0 0 0
851 48 51 1 0 0 0 0
852 49 51 2 0 0 0 0
853 50 90 1 0 0 0 0
854 50 91 1 0 0 0 0
855 50 92 1 0 0 0 0
856 52 93 1 0 0 0 0
857 52 94 1 0 0 0 0
858 52 95 1 0 0 0 0
859 53 96 1 0 0 0 0
860 53 97 1 0 0 0 0
861 53 98 1 0 0 0 0
862 54 99 1 0 0 0 0
863 54100 1 0 0 0 0
864 54101 1 0 0 0 0
865 55 56 1 0 0 0 0
866 55 58 2 0 0 0 0
867 56 60 2 0 0 0 0
868 57102 1 0 0 0 0
869 57103 1 0 0 0 0
870 58 59 1 0 0 0 0
871 58106 1 0 0 0 0
872 59 61 2 0 0 0 0
873 60 61 1 0 0 0 0
874 60107 1 0 0 0 0
875 M END
876 > <PUBCHEM_COMPOUND_CID>
877 24847843
878
879 > <PUBCHEM_COMPOUND_CANONICALIZED>
880 1
881
882 > <PUBCHEM_CACTVS_COMPLEXITY>
883 1500
884
885 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
886 17
887
888 > <PUBCHEM_CACTVS_HBOND_DONOR>
889 4
890
891 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
892 11
893
894 > <PUBCHEM_CACTVS_SUBSKEYS>
895 AAADcfB/vABkAAAAAAAAAAAAAAAAAWAAAAA8ePGCAAAAAFix9AAAHgYQQAAADT7h3iYzz/PJlAKoAyTyTHDCiDAlJyAImb0+7tiNZ/bFt5uWMSpn8B/K6af6/f/eoAYBCkICQYBADAYUhDSDAAAAAAAAAA==
896
897 > <PUBCHEM_IUPAC_OPENEYE_NAME>
898 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
899
900 > <PUBCHEM_IUPAC_CAS_NAME>
901 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
902
903 > <PUBCHEM_IUPAC_NAME>
904 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
905
906 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
907 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
908
909 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
910 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
911
912 > <PUBCHEM_IUPAC_INCHI>
913 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
914
915 > <PUBCHEM_IUPAC_INCHIKEY>
916 NJKRHQRIYAWMRO-BQTSRIDJSA-N
917
918 > <PUBCHEM_EXACT_MASS>
919 905.237856
920
921 > <PUBCHEM_MOLECULAR_FORMULA>
922 C40H48ClN5O13S2
923
924 > <PUBCHEM_MOLECULAR_WEIGHT>
925 906.41782
926
927 > <PUBCHEM_OPENEYE_CAN_SMILES>
928 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
929
930 > <PUBCHEM_OPENEYE_ISO_SMILES>
931 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
932
933 > <PUBCHEM_CACTVS_TPSA>
934 253
935
936 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
937 905.237856
938
939 > <PUBCHEM_TOTAL_CHARGE>
940 0
941
942 > <PUBCHEM_HEAVY_ATOM_COUNT>
943 61
944
945 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
946 6
947
948 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
949 0
950
951 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
952 0
953
954 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
955 0
956
957 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
958 0
959
960 > <PUBCHEM_COMPONENT_COUNT>
961 2
962
963 > <PUBCHEM_CACTVS_TAUTO_COUNT>
964 1
965
966 > <PUBCHEM_COORDINATE_TYPE>
967 1
968 5
969 255
970
971 > <PUBCHEM_BONDANNOTATIONS>
972 18 31 8
973 18 37 8
974 22 62 6
975 23 63 6
976 25 35 5
977 26 67 5
978 31 34 8
979 34 36 8
980 36 37 8
981 36 39 8
982 37 41 8
983 39 42 8
984 29 4 6
985 41 43 8
986 42 43 8
987 45 46 8
988 45 47 8
989 46 49 8
990 47 48 8
991 48 51 8
992 49 51 8
993 30 5 5
994 55 56 8
995 55 58 8
996 56 60 8
997 58 59 8
998 59 61 8
999 60 61 8
1000
1001 $$$$
1002 473727
1003 -OEChem-06261205352D
1004
1005 59 64 0 0 0 0 0 0 0999 V2000
1006 4.3062 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1007 4.3062 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1008 7.8784 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1009 7.8784 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1010 3.7226 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011 2.9136 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012 2.9136 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1013 5.2524 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1014 5.2524 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 3.9955 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1016 6.1184 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1017 6.1184 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1018 6.9844 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1019 2.0000 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1020 3.0181 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021 6.9844 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 3.0170 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1023 4.6634 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1024 8.7844 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1025 8.7844 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1026 7.8668 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1027 2.7063 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1028 4.3527 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1029 9.7156 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1030 3.3742 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 9.7156 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 8.7270 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 6.9951 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1034 10.6594 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1035 10.6594 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1036 8.7154 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1037 6.9835 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1038 7.8437 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1039 2.3176 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1040 2.6418 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1041 2.5668 -1.2909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1042 3.3595 -1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1043 6.1184 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1044 6.1184 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1045 2.2522 0.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1046 1.4336 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1047 1.7478 -0.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1048 3.6347 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1049 3.0829 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1050 2.4015 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1051 2.6029 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1052 5.2700 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1053 2.0997 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1054 4.7668 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1055 9.7084 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1056 3.1816 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1057 9.7084 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1058 9.2675 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1059 6.4618 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1060 11.1951 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1061 11.1951 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1062 9.2488 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1063 6.4430 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1064 7.8365 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1065 1 5 1 0 0 0 0
1066 1 8 1 0 0 0 0
1067 1 10 1 0 0 0 0
1068 2 5 1 0 0 0 0
1069 2 9 2 0 0 0 0
1070 3 13 1 0 0 0 0
1071 3 19 1 0 0 0 0
1072 3 21 1 0 0 0 0
1073 4 16 2 0 0 0 0
1074 4 20 1 0 0 0 0
1075 5 6 1 0 0 0 0
1076 5 7 1 0 0 0 0
1077 6 15 1 0 0 0 0
1078 6 34 1 0 0 0 0
1079 6 35 1 0 0 0 0
1080 7 14 1 0 0 0 0
1081 7 36 1 0 0 0 0
1082 7 37 1 0 0 0 0
1083 8 9 1 0 0 0 0
1084 8 11 2 0 0 0 0
1085 9 12 1 0 0 0 0
1086 10 17 2 0 0 0 0
1087 10 18 1 0 0 0 0
1088 11 16 1 0 0 0 0
1089 11 38 1 0 0 0 0
1090 12 13 2 0 0 0 0
1091 12 39 1 0 0 0 0
1092 13 16 1 0 0 0 0
1093 14 40 1 0 0 0 0
1094 14 41 1 0 0 0 0
1095 14 42 1 0 0 0 0
1096 15 43 1 0 0 0 0
1097 15 44 1 0 0 0 0
1098 15 45 1 0 0 0 0
1099 17 22 1 0 0 0 0
1100 17 46 1 0 0 0 0
1101 18 23 2 0 0 0 0
1102 18 47 1 0 0 0 0
1103 19 20 1 0 0 0 0
1104 19 24 2 0 0 0 0
1105 20 26 2 0 0 0 0
1106 21 27 2 0 0 0 0
1107 21 28 1 0 0 0 0
1108 22 25 2 0 0 0 0
1109 22 48 1 0 0 0 0
1110 23 25 1 0 0 0 0
1111 23 49 1 0 0 0 0
1112 24 29 1 0 0 0 0
1113 24 50 1 0 0 0 0
1114 25 51 1 0 0 0 0
1115 26 30 1 0 0 0 0
1116 26 52 1 0 0 0 0
1117 27 31 1 0 0 0 0
1118 27 53 1 0 0 0 0
1119 28 32 2 0 0 0 0
1120 28 54 1 0 0 0 0
1121 29 30 2 0 0 0 0
1122 29 55 1 0 0 0 0
1123 30 56 1 0 0 0 0
1124 31 33 2 0 0 0 0
1125 31 57 1 0 0 0 0
1126 32 33 1 0 0 0 0
1127 32 58 1 0 0 0 0
1128 33 59 1 0 0 0 0
1129 M END
1130 > <PUBCHEM_COMPOUND_CID>
1131 473727
1132
1133 > <PUBCHEM_COMPOUND_CANONICALIZED>
1134 1
1135
1136 > <PUBCHEM_CACTVS_COMPLEXITY>
1137 864
1138
1139 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1140 4
1141
1142 > <PUBCHEM_CACTVS_HBOND_DONOR>
1143 0
1144
1145 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
1146 4
1147
1148 > <PUBCHEM_CACTVS_SUBSKEYS>
1149 AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
1150
1151 > <PUBCHEM_IUPAC_OPENEYE_NAME>
1152 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1153
1154 > <PUBCHEM_IUPAC_CAS_NAME>
1155 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
1156
1157 > <PUBCHEM_IUPAC_NAME>
1158 2,2-diethyl-1,5-diphenylimidazo[4,5-b]phenazine
1159
1160 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1161 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1162
1163 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1164 2,2-diethyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1165
1166 > <PUBCHEM_IUPAC_INCHI>
1167 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
1168
1169 > <PUBCHEM_IUPAC_INCHIKEY>
1170 UOOUPHIKFMZJEA-UHFFFAOYSA-N
1171
1172 > <PUBCHEM_XLOGP3_AA>
1173 6.5
1174
1175 > <PUBCHEM_EXACT_MASS>
1176 430.215747
1177
1178 > <PUBCHEM_MOLECULAR_FORMULA>
1179 C29H26N4
1180
1181 > <PUBCHEM_MOLECULAR_WEIGHT>
1182 430.54354
1183
1184 > <PUBCHEM_OPENEYE_CAN_SMILES>
1185 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
1186
1187 > <PUBCHEM_OPENEYE_ISO_SMILES>
1188 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)CC
1189
1190 > <PUBCHEM_CACTVS_TPSA>
1191 31.2
1192
1193 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
1194 430.215747
1195
1196 > <PUBCHEM_TOTAL_CHARGE>
1197 0
1198
1199 > <PUBCHEM_HEAVY_ATOM_COUNT>
1200 33
1201
1202 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1203 0
1204
1205 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1206 0
1207
1208 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
1209 0
1210
1211 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1212 0
1213
1214 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1215 0
1216
1217 > <PUBCHEM_COMPONENT_COUNT>
1218 1
1219
1220 > <PUBCHEM_CACTVS_TAUTO_COUNT>
1221 1
1222
1223 > <PUBCHEM_COORDINATE_TYPE>
1224 1
1225 5
1226 255
1227
1228 > <PUBCHEM_BONDANNOTATIONS>
1229 10 17 8
1230 10 18 8
1231 11 16 8
1232 12 13 8
1233 13 16 8
1234 17 22 8
1235 18 23 8
1236 19 20 8
1237 19 24 8
1238 20 26 8
1239 21 27 8
1240 21 28 8
1241 22 25 8
1242 23 25 8
1243 24 29 8
1244 26 30 8
1245 27 31 8
1246 28 32 8
1247 29 30 8
1248 31 33 8
1249 32 33 8
1250 8 11 8
1251 8 9 8
1252 9 12 8
1253
1254 $$$$
1255 473726
1256 -OEChem-06261205352D
1257
1258 56 61 0 1 0 0 0 0 0999 V2000
1259 3.5998 -0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1260 3.5998 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1261 7.1720 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1262 7.1720 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1263 3.0162 -0.1891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1264 4.5460 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1265 2.2072 0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1266 4.5460 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1267 2.2072 -0.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1268 3.2892 -1.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1269 5.4121 -1.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1270 6.2781 0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1271 5.4121 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1272 6.2781 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1273 2.3117 1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1274 8.0781 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1275 2.3107 -2.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1276 3.9570 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1277 8.0781 -0.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1278 7.1605 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1279 2.0000 -3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1280 3.6464 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1281 9.0093 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1282 9.0093 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1283 2.6678 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 8.0207 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 6.2887 2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 9.9530 0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 9.9530 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 8.0091 3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1289 6.2772 3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 7.1374 3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 1.6112 0.5696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1292 1.9354 -0.1586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1293 1.8428 -0.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1294 1.7056 -1.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1295 2.5716 -1.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1296 5.4121 -1.8091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1297 5.4121 1.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1298 2.9283 1.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1299 2.3765 2.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1300 1.6951 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1301 1.8966 -1.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1302 4.5637 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1303 9.0021 1.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1304 1.3933 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1305 4.0604 -4.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1306 9.0021 -1.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1307 2.4752 -4.4347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1308 8.5612 2.0517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1309 5.7554 2.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1310 10.4888 0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1311 10.4888 -1.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1312 8.5424 3.6716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1313 5.7367 3.6392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1314 7.1302 4.4653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1315 1 5 1 0 0 0 0
1316 1 6 1 0 0 0 0
1317 1 10 1 0 0 0 0
1318 2 5 1 0 0 0 0
1319 2 8 2 0 0 0 0
1320 3 12 1 0 0 0 0
1321 3 16 1 0 0 0 0
1322 3 20 1 0 0 0 0
1323 4 14 2 0 0 0 0
1324 4 19 1 0 0 0 0
1325 5 7 1 0 0 0 0
1326 5 9 1 0 0 0 0
1327 6 8 1 0 0 0 0
1328 6 11 2 0 0 0 0
1329 7 15 1 0 0 0 0
1330 7 33 1 0 0 0 0
1331 7 34 1 0 0 0 0
1332 8 13 1 0 0 0 0
1333 9 35 1 0 0 0 0
1334 9 36 1 0 0 0 0
1335 9 37 1 0 0 0 0
1336 10 17 2 0 0 0 0
1337 10 18 1 0 0 0 0
1338 11 14 1 0 0 0 0
1339 11 38 1 0 0 0 0
1340 12 13 2 0 0 0 0
1341 12 14 1 0 0 0 0
1342 13 39 1 0 0 0 0
1343 15 40 1 0 0 0 0
1344 15 41 1 0 0 0 0
1345 15 42 1 0 0 0 0
1346 16 19 1 0 0 0 0
1347 16 23 2 0 0 0 0
1348 17 21 1 0 0 0 0
1349 17 43 1 0 0 0 0
1350 18 22 2 0 0 0 0
1351 18 44 1 0 0 0 0
1352 19 24 2 0 0 0 0
1353 20 26 2 0 0 0 0
1354 20 27 1 0 0 0 0
1355 21 25 2 0 0 0 0
1356 21 46 1 0 0 0 0
1357 22 25 1 0 0 0 0
1358 22 47 1 0 0 0 0
1359 23 28 1 0 0 0 0
1360 23 45 1 0 0 0 0
1361 24 29 1 0 0 0 0
1362 24 48 1 0 0 0 0
1363 25 49 1 0 0 0 0
1364 26 30 1 0 0 0 0
1365 26 50 1 0 0 0 0
1366 27 31 2 0 0 0 0
1367 27 51 1 0 0 0 0
1368 28 29 2 0 0 0 0
1369 28 52 1 0 0 0 0
1370 29 53 1 0 0 0 0
1371 30 32 2 0 0 0 0
1372 30 54 1 0 0 0 0
1373 31 32 1 0 0 0 0
1374 31 55 1 0 0 0 0
1375 32 56 1 0 0 0 0
1376 M END
1377 > <PUBCHEM_COMPOUND_CID>
1378 473726
1379
1380 > <PUBCHEM_COMPOUND_CANONICALIZED>
1381 1
1382
1383 > <PUBCHEM_CACTVS_COMPLEXITY>
1384 855
1385
1386 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1387 4
1388
1389 > <PUBCHEM_CACTVS_HBOND_DONOR>
1390 0
1391
1392 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
1393 3
1394
1395 > <PUBCHEM_CACTVS_SUBSKEYS>
1396 AAADceB7gAAAAAAAAAAAAAAAAAAAAQAAAAAwYMECAAAAAECBUAAAHAAAAAAACAiBEAAzwIMAAACgASRiRACCAAAhAgAIiAAQdJiIYGLAkZGUIAhggALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
1397
1398 > <PUBCHEM_IUPAC_OPENEYE_NAME>
1399 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1400
1401 > <PUBCHEM_IUPAC_CAS_NAME>
1402 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
1403
1404 > <PUBCHEM_IUPAC_NAME>
1405 2-ethyl-2-methyl-1,5-diphenylimidazo[4,5-b]phenazine
1406
1407 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1408 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1409
1410 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1411 2-ethyl-2-methyl-1,5-diphenyl-imidazo[4,5-b]phenazine
1412
1413 > <PUBCHEM_IUPAC_INCHI>
1414 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
1415
1416 > <PUBCHEM_IUPAC_INCHIKEY>
1417 YQCDIJPZZOKCLA-UHFFFAOYSA-N
1418
1419 > <PUBCHEM_XLOGP3_AA>
1420 6
1421
1422 > <PUBCHEM_EXACT_MASS>
1423 416.200097
1424
1425 > <PUBCHEM_MOLECULAR_FORMULA>
1426 C28H24N4
1427
1428 > <PUBCHEM_MOLECULAR_WEIGHT>
1429 416.51696
1430
1431 > <PUBCHEM_OPENEYE_CAN_SMILES>
1432 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
1433
1434 > <PUBCHEM_OPENEYE_ISO_SMILES>
1435 CCC1(N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=CC=C5)C=C2N1C6=CC=CC=C6)C
1436
1437 > <PUBCHEM_CACTVS_TPSA>
1438 31.2
1439
1440 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
1441 416.200097
1442
1443 > <PUBCHEM_TOTAL_CHARGE>
1444 0
1445
1446 > <PUBCHEM_HEAVY_ATOM_COUNT>
1447 32
1448
1449 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1450 0
1451
1452 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1453 1
1454
1455 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
1456 0
1457
1458 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1459 0
1460
1461 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1462 0
1463
1464 > <PUBCHEM_COMPONENT_COUNT>
1465 1
1466
1467 > <PUBCHEM_CACTVS_TAUTO_COUNT>
1468 1
1469
1470 > <PUBCHEM_COORDINATE_TYPE>
1471 1
1472 5
1473 255
1474
1475 > <PUBCHEM_BONDANNOTATIONS>
1476 10 17 8
1477 10 18 8
1478 11 14 8
1479 12 13 8
1480 12 14 8
1481 16 19 8
1482 16 23 8
1483 17 21 8
1484 18 22 8
1485 19 24 8
1486 20 26 8
1487 20 27 8
1488 21 25 8
1489 22 25 8
1490 23 28 8
1491 24 29 8
1492 26 30 8
1493 27 31 8
1494 28 29 8
1495 30 32 8
1496 31 32 8
1497 5 9 3
1498 6 11 8
1499 6 8 8
1500 8 13 8
1501
1502 $$$$