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