|
0
|
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
|
|
|
469 16 21 1 0 0 0 0
|
|
|
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
|
|
|
489 27 31 1 0 0 0 0
|
|
|
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
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663 10.4405 0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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664 9.4405 0.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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665 6.9585 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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666 5.9585 1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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667 7.0739 11.6855 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
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668 4.6209 10.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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669 10.8566 1.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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670 9.9505 3.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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671 5.5925 0.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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672 7.7286 9.7225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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673 8.4255 10.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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674 6.7114 9.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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675 8.0479 8.6855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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676 6.4048 10.9424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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677 8.0960 11.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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678 9.4902 10.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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679 9.1074 8.4518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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680 9.8334 9.2581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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681 5.4267 11.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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682 6.7649 12.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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683 5.7868 12.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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684 5.1176 12.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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685 7.3702 7.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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686 4.1236 12.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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687 3.8172 11.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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688 10.3901 7.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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689 3.4420 12.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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690 11.4786 9.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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691 2.8080 10.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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692 2.4277 12.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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693 2.1086 11.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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694 6.9905 6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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695 12.4575 9.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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696 12.7702 8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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697 13.1238 10.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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698 14.1027 10.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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699 13.7492 8.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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700 0.4588 12.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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701 14.4154 9.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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702 14.4563 11.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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703 13.3956 6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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704 16.0606 9.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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705 9.0566 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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706 9.0566 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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707 10.8566 2.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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708 8.1906 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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709 7.3245 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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710 8.1906 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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711 7.3245 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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712 7.1525 9.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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713 8.9870 11.1348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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714 6.0964 9.8685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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715 6.6834 9.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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716 8.2338 8.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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717 5.8312 10.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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718 8.7091 11.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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719 8.1097 12.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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720 10.1032 10.3799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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721 9.5038 10.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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722 9.7136 8.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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723 10.0261 8.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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724 7.3789 12.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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725 6.7866 13.2562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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726 6.0190 13.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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727 5.2610 13.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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728 4.6198 9.9481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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729 10.2588 6.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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730 10.9960 7.1566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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731 10.5213 7.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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732 3.6399 13.4658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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733 2.6238 10.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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734 2.0142 13.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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735 6.5346 6.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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736 6.5704 5.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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737 7.4464 5.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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738 12.3571 8.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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739 12.9299 10.9301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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740 0.9176 12.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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741 0.0418 12.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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742 0.0000 11.7953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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743 15.0452 12.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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744 14.2625 12.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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745 13.8674 11.6388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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746 12.9332 7.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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747 12.9825 6.2836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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748 13.8579 6.3328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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749 16.5230 9.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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750 16.4737 10.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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751 15.5983 10.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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752 11.4674 2.5347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
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753 11.0656 3.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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754 11.3923 1.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
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755 9.9434 3.7746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
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756 8.1906 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
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757 8.1906 3.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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758 5.0555 0.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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759 5.5925 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
|
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760 1 61 1 0 0 0 0
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761 2 13 2 0 0 0 0
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762 2 14 2 0 0 0 0
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763 2 19 1 0 0 0 0
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764 2 55 1 0 0 0 0
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765 3 15 2 0 0 0 0
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766 3 16 2 0 0 0 0
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767 3 21 1 0 0 0 0
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768 3 59 1 0 0 0 0
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769 29 4 1 6 0 0 0
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770 4 38 1 0 0 0 0
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771 30 5 1 1 0 0 0
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772 5 40 1 0 0 0 0
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773 6 35 1 0 0 0 0
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774 6 44 1 0 0 0 0
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775 7 35 2 0 0 0 0
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776 8 40 2 0 0 0 0
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777 9 43 1 0 0 0 0
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778 9 50 1 0 0 0 0
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779 10 48 1 0 0 0 0
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780 10 52 1 0 0 0 0
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781 11 49 1 0 0 0 0
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782 11 53 1 0 0 0 0
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783 12 51 1 0 0 0 0
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784 12 54 1 0 0 0 0
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785 17 26 1 0 0 0 0
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786 17 27 1 0 0 0 0
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787 17 32 1 0 0 0 0
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788 18 31 1 0 0 0 0
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789 18 37 1 0 0 0 0
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790 18 78 1 0 0 0 0
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791 19 57 1 0 0 0 0
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792 19104 1 0 0 0 0
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794 20 57 1 0 0 0 0
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795 20105 1 0 0 0 0
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796 21108 1 0 0 0 0
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797 21109 1 0 0 0 0
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798 22 23 1 0 0 0 0
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799 22 24 1 0 0 0 0
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800 22 25 1 0 0 0 0
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801 22 62 1 6 0 0 0
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803 23 28 1 0 0 0 0
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804 23 63 1 6 0 0 0
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805 24 26 1 0 0 0 0
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806 24 64 1 0 0 0 0
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807 24 65 1 0 0 0 0
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808 25 29 1 0 0 0 0
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809 25 35 1 1 0 0 0
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810 25 66 1 0 0 0 0
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811 26 31 1 0 0 0 0
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812 26 67 1 1 0 0 0
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813 27 68 1 0 0 0 0
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814 27 69 1 0 0 0 0
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816 28 70 1 0 0 0 0
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817 28 71 1 0 0 0 0
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820 30 73 1 0 0 0 0
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821 31 34 2 0 0 0 0
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825 33 34 1 0 0 0 0
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826 33 76 1 0 0 0 0
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827 33 77 1 0 0 0 0
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828 34 36 1 0 0 0 0
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829 36 37 2 0 0 0 0
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830 36 39 1 0 0 0 0
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831 37 41 1 0 0 0 0
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832 38 79 1 0 0 0 0
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833 38 80 1 0 0 0 0
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834 38 81 1 0 0 0 0
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835 39 42 2 0 0 0 0
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836 39 82 1 0 0 0 0
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837 40 45 1 0 0 0 0
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838 41 43 2 0 0 0 0
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839 41 83 1 0 0 0 0
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840 42 43 1 0 0 0 0
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841 42 84 1 0 0 0 0
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842 44 85 1 0 0 0 0
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843 44 86 1 0 0 0 0
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844 44 87 1 0 0 0 0
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845 45 46 2 0 0 0 0
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846 45 47 1 0 0 0 0
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847 46 49 1 0 0 0 0
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848 46 88 1 0 0 0 0
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849 47 48 2 0 0 0 0
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850 47 89 1 0 0 0 0
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851 48 51 1 0 0 0 0
|
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852 49 51 2 0 0 0 0
|
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853 50 90 1 0 0 0 0
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|
854 50 91 1 0 0 0 0
|
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855 50 92 1 0 0 0 0
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856 52 93 1 0 0 0 0
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857 52 94 1 0 0 0 0
|
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|
858 52 95 1 0 0 0 0
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859 53 96 1 0 0 0 0
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860 53 97 1 0 0 0 0
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861 53 98 1 0 0 0 0
|
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862 54 99 1 0 0 0 0
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|
863 54100 1 0 0 0 0
|
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864 54101 1 0 0 0 0
|
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|
865 55 56 1 0 0 0 0
|
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|
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
|
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|
872 59 61 2 0 0 0 0
|
|
|
873 60 61 1 0 0 0 0
|
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|
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 $$$$
|
