52952317
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
16
16
16
16
16
16
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
7
8
9
10
11
12
13
14
14
15
16
17
18
19
20
21
21
22
23
24
25
26
26
27
28
28
29
30
31
32
33
34
35
36
37
38
39
39
40
41
41
42
43
44
45
45
46
47
48
48
48
49
49
49
50
50
50
51
51
51
52
52
52
53
53
53
54
54
54
55
55
55
56
56
56
57
57
57
58
58
58
59
59
59
60
60
60
61
61
61
62
62
62
63
63
63
64
64
64
65
65
65
66
66
66
67
67
67
68
68
68
69
69
69
70
70
70
71
71
71
72
72
72
73
73
73
74
74
74
75
75
75
76
76
76
77
77
77
78
78
78
79
79
79
80
80
80
81
81
81
82
82
82
83
83
84
84
84
85
85
85
86
86
86
87
87
87
88
88
89
89
89
90
90
90
91
91
91
92
92
96
96
96
97
98
98
98
99
99
99
100
100
100
101
101
102
102
103
103
103
104
104
105
105
105
106
107
107
109
109
110
110
110
111
111
111
112
114
115
115
115
116
116
116
117
117
117
118
118
118
119
119
119
120
120
120
121
121
121
122
122
122
123
123
124
124
125
127
127
128
128
128
129
129
129
130
130
131
131
131
133
134
134
135
135
137
137
137
138
138
138
139
140
141
141
142
142
143
143
145
145
146
146
146
147
147
147
148
149
149
149
150
150
150
151
152
152
153
153
154
154
156
156
158
158
158
159
161
161
162
162
162
163
163
165
165
165
166
166
166
167
167
168
168
170
170
170
171
171
171
172
172
172
174
174
174
175
175
175
177
177
177
178
178
181
182
182
183
183
185
185
185
186
186
186
187
187
189
189
189
191
191
192
192
192
193
193
193
194
194
194
195
195
195
196
198
198
198
200
200
201
201
203
203
203
205
205
206
206
207
207
208
208
209
4
143
5
142
6
152
168
175
167
93
94
95
97
106
108
113
126
297
125
126
132
133
136
139
141
310
144
148
151
155
156
341
157
163
346
159
160
164
169
173
176
179
180
181
184
187
377
188
191
380
190
196
199
202
390
202
204
84
87
93
86
92
97
91
94
225
98
101
106
95
103
235
102
125
245
108
115
246
112
114
255
119
123
133
107
139
260
113
131
266
132
146
288
130
148
291
136
149
294
135
151
295
144
150
301
145
159
307
153
164
313
157
158
319
154
169
320
155
174
325
160
165
328
161
173
332
166
181
342
178
188
350
176
351
352
180
185
353
179
357
358
182
197
361
184
192
362
183
196
363
186
190
364
199
203
381
197
382
383
200
204
384
197
387
85
95
210
88
211
212
89
94
213
88
214
215
216
217
90
218
219
92
220
221
93
96
222
223
224
104
226
227
102
99
108
228
100
229
230
101
231
232
233
234
110
236
105
113
237
109
112
117
118
238
107
111
239
114
124
126
240
241
116
242
243
244
127
121
132
247
128
129
248
251
252
253
249
250
254
120
136
256
122
257
258
137
138
259
123
261
262
263
264
134
265
130
140
267
268
269
270
271
272
273
142
274
143
144
275
135
140
276
141
277
278
279
280
281
282
283
145
284
147
285
286
287
289
290
292
293
152
155
296
298
299
300
153
157
302
303
156
160
304
154
305
306
163
308
162
309
170
311
164
167
312
161
171
314
176
315
316
317
318
172
173
321
168
169
322
323
324
326
327
329
330
331
179
333
334
177
335
336
180
337
338
178
339
340
182
343
344
184
345
183
347
348
187
349
189
190
354
188
191
355
193
356
194
359
360
198
365
195
199
366
367
368
369
202
370
371
201
372
373
200
374
375
376
378
379
205
206
204
385
386
207
388
208
389
209
391
209
392
393
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
1
1
2
2
2
2
2
2
1
1
2
2
2
2
1
1
2
1
1
2
2
2
2
2
2
2
2
2
2
1
1
2
1
1
2
2
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
84
48
85
95
210
1
1
86
49
89
94
213
1
1
91
50
96
93
222
2
1
98
51
99
108
228
1
1
102
53
110
97
236
2
1
103
52
105
113
237
1
1
107
57
111
106
239
2
1
115
54
121
132
247
1
1
119
56
120
136
256
1
1
130
60
142
125
274
2
1
131
58
143
144
275
1
1
135
62
141
133
277
2
1
141
21
135
147
285
1
1
146
59
152
155
296
1
1
150
63
156
160
304
1
1
153
65
163
148
308
2
1
154
67
162
151
309
2
1
156
26
150
170
311
1
1
158
66
167
164
312
2
1
161
70
171
159
314
2
1
165
69
172
173
321
1
1
166
71
168
169
322
1
1
178
72
175
184
345
1
1
183
78
187
181
349
2
1
185
74
189
190
354
1
1
186
79
191
188
355
2
1
187
39
183
193
356
1
1
191
41
186
198
365
1
1
192
77
195
199
366
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
14.8594
13.3849
8.5158
14.6442
13.214
9.2858
16.9824
16.6714
16.8676
14.8341
4.9834
2.2751
16.3457
14.7509
13.7705
15.9129
5.2917
17.7487
15.4047
5.5421
18.1057
16.0197
11.8315
17.8235
7.9135
12.1888
11.9081
14.008
9.2346
12.373
12.0985
15.5934
10.6727
18.4115
6.5838
8.0811
13.4191
11.917
13.1703
12.6015
9.7887
9.0187
12.5183
11.7012
6.1066
6.7089
11.9131
15.9928
14.8652
15.8862
3.6062
15.8335
14.208
3.9771
17.8615
16.3628
5.8633
15.4342
5.8646
13.6081
14.0342
17.0824
14.4848
7.5074
11.4962
11.206
15.8502
6.206
11.8002
9.2421
13.9826
11.9992
18.7883
7.4788
6.0431
10.1606
12.7616
13.3799
10.124
12.7157
9.8394
12.9336
8.526
15.9688
16.6785
15.6742
16.8364
17.4318
16.4832
16.1742
15.9511
15.1742
15.9868
15.7933
15.9154
16.9505
14.6503
2.8479
2
2.2298
3.2204
14.4299
15.7247
17.4785
16.3906
4.55
4.8807
3.0334
18.47
14.2196
4.4472
17.1032
15.5907
18.708
4.1625
3.4501
17.3696
16.0775
15.7225
16.2189
3.5988
17.226
17.3169
19.1922
13.9886
14.9611
19.6682
3.0166
2.8863
13.7757
15.258
5.1063
16.8177
20.1523
17.062
14.9318
4.0323
2.6017
6.1941
20.3903
17.9829
13.5733
15.0652
15.0725
7.1767
6.8083
18.7809
12.6015
13.079
13.5022
16.8778
7.5782
12.4338
16.4594
6.9759
13.1714
12.1187
10.391
8.4086
12.5585
8.4838
17.1359
13.0124
11.3286
10.803
14.2018
10.2234
14.4237
15.0836
13.8234
7.7385
10.1511
10.2393
6.3736
13.0637
18.1119
10.4818
12.9367
6.7885
7.3112
13.77
9.8299
13.5678
12.8354
8.4164
10.8939
12.8824
11.8315
8.5841
9.1864
10.7263
12.7166
11.9091
7.8141
11.7244
13.2095
9.5087
11.4962
12.7012
13.0599
11.3363
6.8765
12.7599
12.833
10.3441
11.9404
9.956
11.5523
10.5601
16.8058
16.2316
17.0968
14.9866
17.3431
16.492
17.8264
17.9198
16.7932
17.0496
16.7807
16.1094
16.4978
15.239
14.5678
16.4655
16.823
17.5259
2.1484
1.7338
1.4152
1.6148
2.2438
3.1046
3.814
16.3931
14.62
16.3135
16.5847
4.3686
13.8898
13.6453
4.3858
5.0441
16.501
14.1553
4.4472
3.6038
3.7996
15.4887
15.8834
17.4959
17.9766
17.2433
16.6663
17.8147
15.1573
16.4057
15.649
3.3301
6.2675
17.846
17.2933
17.4917
17.9261
19.0446
15.8434
19.8157
2.4579
2.7479
3.5753
3.3984
2.5368
2.3742
13.0258
15.9817
20.6001
17.9056
4.591
4.301
3.4736
2.555
1.9834
2.6483
20.9856
18.5538
13.6082
13.8649
5.7496
15.0063
14.795
14.0855
7.7886
7.1842
14.1922
17.6996
6.39
14.1607
18.4073
19.2757
19.1545
14.7065
13.4216
13.0649
13.6598
7.8915
7.1057
7.0454
12.9973
17.0509
18.6767
12.9664
9.6729
11.0189
7.877
16.6133
17.3738
13.1765
12.4521
10.9379
16.2817
10.688
14.3126
10.8433
10.3347
5.6247
14.1266
14.3951
11.9937
14.2935
14.2276
13.3532
9.0486
7.4456
8.2258
9.7583
9.6105
5.7536
6.2622
12.8521
13.5472
11.9837
13.8451
10.8746
11.0224
12.1445
14.3667
9.4371
9.2893
13.3727
11.5218
19.3935
18.6026
7.0015
7.9391
10.097
12.4574
6.1701
5.4541
8.8908
9.168
10.7699
12.1643
13.0155
10.2279
10.6223
12.1452
12.0514
11.3057
11.7668
7.5009
8.2866
11.7551
11.1199
11.8919
11.9736
11.1006
12.7453
12.4448
13.5448
9.6848
12.1012
9.4352
10.4487
12.4011
12.1638
13.3578
8.1218
9.9696
12.5555
5.5253
9.3408
11.9268
10.3194
-1.1972
1.7034
6.5507
-1.2518
1.5617
7.1888
0.6169
1.6342
-0.4407
2.9691
4.5348
5.5893
-1.3676
4.6384
2.9505
3.354
7.5642
4.5268
7.1678
0.8024
4.611
-2.3077
2.5499
0.9964
4.9268
-1.5186
7.6612
4.8963
0.5618
-3.9612
6.1456
-1.7415
-0.6746
0.8875
-0.3749
3.9409
-2.1105
1.4144
-2.7681
3.188
4.2313
3.5932
-1.5446
0.3727
0.0549
1.6788
-0.6698
0.3009
1.9307
0.9541
3.3028
-0.3415
2.0082
5.2682
3.1217
5.0126
2.5044
-0.8693
5.9296
2.8975
6.6401
2.2643
-2.8332
0.4315
4.5216
6.3713
-0.2956
4.6364
-2.3266
-1.651
-1.2377
1.5641
-0.8031
2.317
-2.0204
-5.8058
0.8096
-0.9643
2.2596
0.1493
-7.5078
-0.4756
-6.3787
0.0802
-0.6213
1.343
0.8339
0.0331
1.9307
2.8818
0.7418
2.8818
0.5228
1.1557
-0.1352
0.7092
1.9861
3.9548
3.4359
2.4688
2.3867
2.0121
-0.5349
1.5585
-1.2809
3.6336
2.6898
4.9374
1.6293
2.9898
1.7887
2.479
-0.7119
2.6005
6.2508
1.7135
-1.0772
-2.2306
5.7341
6.6356
7.0768
6.4236
5.3985
0.9375
1.9746
3.6607
2.8801
0.8123
2.5394
1.9117
-1.0042
6.5815
4.1619
1.217
3.2287
6.2867
7.978
7.0016
1.5607
2.1883
3.6185
1.8207
-1.1142
-1.9868
1.3752
6.2604
3.0159
3.188
6.7748
-2.6478
1.3216
6.8984
4.1739
0.4524
5.2745
-1.704
6.6836
5.8552
-0.0019
-2.9785
-0.9991
-0.2841
4.9895
5.5075
-2.4018
-1.2723
6.8411
-1.277
-0.8812
-0.9458
-1.6658
-3.1601
-1.5758
3.6505
1.3984
-0.0666
-4.1038
1.2164
-1.3537
3.3028
-1.174
-4.8621
-1.0823
1.0189
1.9692
2.8977
-1.8105
2.5499
0.9834
2.6073
3.8835
0.5922
-1.5809
0.3453
0.4675
-0.822
-6.5641
4.5216
0.3708
-0.6581
-0.4541
0.693
-0.0682
-0.2778
-0.5788
-1.251
-1.5004
-2.1726
-2.2973
-0.0682
-1.051
-1.0789
0.8433
1.1912
1.3495
-0.445
0.4156
1.3938
2.1829
3.0107
3.4984
1.0341
3.4984
3.0107
1.1749
0.1025
0.4783
4.4376
3.9959
3.23
2.3897
1.8489
1.7776
2.2074
-0.6086
2.6022
-0.729
-0.6921
2.3403
3.5148
2.7561
1.1717
1.621
2.6266
2.626
4.864
6.5196
1.2014
-2.0365
-2.8194
-1.6842
-0.9509
-0.4702
-2.4247
3.7399
5.0992
7.2268
6.8797
6.518
2.9745
6.4173
7.04
4.8036
5.5138
0.3353
-1.3351
3.4822
1.081
0.2536
0.5435
2.8889
3.0515
2.1899
2.3118
-1.4499
0.7882
3.1243
7.7092
8.5367
8.2467
7.6198
6.9549
6.3833
2.3616
3.8602
2.4397
1.2736
5.3204
-1.7314
-0.5561
3.2931
1.4756
1.9952
7.2396
2.2047
7.0003
4.8285
2.5211
2.6423
3.5107
-3.4122
7.2916
6.155
-1.8125
7.4335
7.2999
0.0182
4.4325
0.2666
4.8526
-1.1189
5.4004
4.126
-1.126
-0.6179
-0.8567
5.5874
5.255
6.9304
-0.7408
-3.011
-2.115
6.8373
7.451
4.852
-1.8211
-0.6576
-1.7376
-1.35
-0.4756
-0.5416
-2.2401
-2.2123
-2.0491
-2.6804
-3.4636
3.6543
3.0406
1.9812
1.0103
-0.9335
-1.8423
-4.5835
-3.8003
0.9083
5.402
-4.3824
-5.1656
-1.9096
1.1685
-0.6682
-1.3946
1.9213
1.5736
3.1933
-2.2619
-2.6273
-1.8269
0.4445
1.1919
-5.9208
0.9759
-1.4659
1.6484
4.4948
0.8328
-0.9775
-1.4386
-2.1844
-0.1898
-0.0562
1.0868
0.6053
4.0443
4.9173
4.999
-3.2196
-0.7364
-0.2718
4.8425
0.0671
-7.978
-7.6228
-0.7932
0.1021
0.096
-6.8488
-0.0847
-1.1737
0.2705
-1.5777
-2.6667
-2.8687
8
8
6
6
5
6
5
5
8
8
5
8
8
8
5
5
8
8
5
5
8
5
6
6
5
5
6
6
5
5
5
5
6
5
6
6
6
6
6
8
8
8
8
8
8
55
55
84
86
91
98
102
103
104
104
107
109
109
114
115
119
124
127
130
131
134
135
141
146
150
153
154
156
158
161
165
166
178
183
185
186
187
191
192
201
201
205
206
207
208
112
114
210
213
96
228
110
105
109
112
111
114
124
127
121
256
134
140
274
275
140
277
21
296
304
163
162
26
312
171
172
322
345
349
189
355
39
41
195
205
206
207
208
209
209
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7260
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
48
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
39
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
27
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C58B1630600000000000005801F400001E04100800000D3CE5DE06BFC8F3C99200A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BF9FC28E80000000000200000000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C126H184N36O41S6/c1-56(2)37-72-122(200)160-34-19-28-84(160)115(193)154-95(57(3)4)117(195)149-76-50-204-205-51-77-108(186)147-75(49-163)107(185)148-78-52-206-207-53-79(152-121(199)99(61(9)166)156-105(183)68(30-31-93(175)176)138-89(171)46-136-103(76)181)109(187)142-69(38-63-21-12-11-13-22-63)101(179)134-44-88(170)133-45-92(174)153-97(59(7)164)119(197)151-80(110(188)144-71(41-87(128)169)106(184)158-100(62(10)167)125(203)162-36-17-26-82(162)113(191)137-48-91(173)140-77)54-208-209-55-81(112(190)157-98(60(8)165)120(198)141-67(25-16-32-131-126(129)130)104(182)143-70(40-86(127)168)102(180)135-47-90(172)139-72)150-118(196)96(58(5)6)155-116(194)85-29-20-35-161(85)123(201)73(39-64-43-132-66-24-15-14-23-65(64)66)146-114(192)83-27-18-33-159(83)124(202)74(42-94(177)178)145-111(78)189/h11-15,21-24,43,56-62,67-85,95-100,132,163-167H,16-20,25-42,44-55H2,1-10H3,(H2,127,168)(H2,128,169)(H,133,170)(H,134,179)(H,135,180)(H,136,181)(H,137,191)(H,138,171)(H,139,172)(H,140,173)(H,141,198)(H,142,187)(H,143,182)(H,144,188)(H,145,189)(H,146,192)(H,147,186)(H,148,185)(H,149,195)(H,150,196)(H,151,197)(H,152,199)(H,153,174)(H,154,193)(H,155,194)(H,156,183)(H,157,190)(H,158,184)(H,175,176)(H,177,178)(H4,129,130,131)/t59-,60-,61-,62-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FEQIWRDQTOAOES-MIPHNLIASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-8.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3050.17775
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C126H184N36O41S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3051.41576
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C7CCCN7C(=O)C(NC5=O)CC(=O)O)CC8=CNC9=CC=CC=C98)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO)C(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)C(C)C)CC9=CNC1=CC=CC=C19)CC(=O)O)CO)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1330
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3049.174395
209
29
29
0
0
0
0
0
1
1000