52945815
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
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
4
5
5
6
7
8
9
10
11
12
13
14
15
16
16
17
18
18
19
20
21
22
23
24
24
25
26
27
28
29
30
31
31
32
33
34
35
35
36
37
38
38
39
40
41
42
42
43
44
45
46
46
46
47
47
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
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
82
82
82
83
83
83
84
84
84
85
85
86
86
86
87
87
87
88
88
88
89
89
90
91
91
93
94
94
94
96
96
97
97
97
98
98
98
99
99
99
100
100
100
101
101
101
102
102
102
103
103
103
104
104
105
105
105
106
106
106
107
107
107
108
108
108
109
109
110
112
112
114
114
114
115
115
115
117
118
118
119
119
119
120
120
120
121
122
122
123
124
124
125
126
126
127
127
127
128
128
128
129
129
130
130
130
131
131
131
132
132
133
134
134
135
135
136
136
137
137
138
138
141
143
144
144
144
145
145
146
146
146
147
147
147
148
148
149
149
149
151
151
152
152
153
154
154
154
156
156
156
157
157
158
158
162
162
162
163
163
164
164
164
165
165
165
166
166
166
169
169
169
170
171
171
171
172
172
173
173
173
175
175
176
176
177
177
177
178
178
178
180
180
181
181
181
182
182
182
183
183
183
184
186
186
188
188
189
189
189
192
192
192
193
193
193
195
195
195
196
196
196
197
198
198
3
135
4
137
148
158
6
152
178
90
92
93
95
110
111
113
116
117
122
283
121
132
295
133
139
140
142
143
151
326
150
153
155
159
160
161
163
333
167
168
170
176
355
174
179
186
365
184
185
187
191
378
191
194
197
82
85
90
86
89
93
92
97
217
95
101
223
99
104
110
91
117
232
96
121
234
111
127
256
116
128
260
113
131
261
112
133
262
123
125
264
124
143
275
62
126
279
136
150
288
140
147
289
153
291
142
146
293
139
156
294
145
161
300
154
155
309
160
162
311
149
170
313
157
167
314
159
322
323
168
173
331
172
184
339
174
349
350
175
190
351
179
182
352
180
185
353
187
189
359
188
197
364
190
372
373
194
198
374
190
377
83
92
199
84
200
201
85
202
203
204
205
87
95
206
88
207
208
89
209
210
211
212
91
94
213
96
98
214
215
103
216
105
111
218
107
108
219
100
113
220
102
221
222
106
116
224
104
225
226
109
227
228
229
230
114
115
231
119
120
233
235
236
237
238
239
240
118
123
112
122
241
243
244
247
242
245
246
126
125
129
248
249
253
250
251
252
124
130
254
255
132
257
134
258
259
135
139
263
137
140
265
138
266
267
268
269
142
270
271
272
273
136
141
274
276
277
144
278
280
281
141
282
284
145
159
285
286
152
287
148
155
290
151
160
292
296
297
150
158
298
164
299
301
302
157
161
163
303
168
304
305
165
306
307
308
166
167
310
171
312
315
316
317
174
318
319
169
320
321
175
324
325
172
327
328
329
176
330
177
179
332
334
335
181
336
183
337
338
180
340
341
187
342
343
344
345
185
186
346
191
347
348
188
193
354
356
357
192
194
358
195
196
360
361
362
363
369
370
371
366
367
368
198
375
376
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
1
1
2
1
1
2
2
2
2
2
1
1
2
2
2
2
2
2
1
1
2
2
2
1
1
2
2
1
1
2
2
2
1
1
2
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
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
2
1
1
1
1
1
1
1
1
1
1
1
2
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
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
82
46
83
92
199
1
1
86
47
87
95
206
1
1
91
51
94
90
213
2
1
96
52
103
93
216
2
1
97
48
105
111
218
1
1
99
50
100
113
220
1
1
101
49
106
116
224
1
1
112
56
122
110
241
2
1
122
16
130
112
254
2
1
124
58
132
121
257
2
1
127
53
135
139
263
1
1
128
54
137
140
265
1
1
136
60
144
133
278
2
1
145
65
152
143
287
2
1
146
63
148
155
290
1
1
147
61
151
160
292
1
1
149
68
158
150
298
2
1
151
24
147
164
299
1
1
154
66
163
161
303
2
1
157
69
165
153
306
2
1
162
67
166
167
310
1
1
163
31
171
154
312
2
1
172
72
176
170
330
2
1
173
71
177
179
332
1
1
176
35
181
172
336
2
1
180
76
178
187
342
1
1
182
75
186
185
346
2
1
186
38
193
182
354
2
1
189
77
192
194
358
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
9.5
4.3182
4.75
3.6538
9.5
6.5769
11.2273
12.9545
6.65
5.1154
0.7308
10.6875
0.8636
10.7667
12.0333
3.1667
6.9667
9.5
1.0556
14.9286
1.9
1.1875
6.0454
4.75
0.7308
16.8077
5.9375
3.6538
13.0625
4.3182
7.7727
12.9545
16.15
0.8636
3.1667
16.4091
16.625
16.0312
1.1875
13.6562
12.35
12.4231
13.8846
14.5
10.1786
9.5
8.55
10.6875
6.5769
0.7917
8.0385
8.2333
7.125
12.0333
0.95
0.5938
11.5
7.7727
17.9444
0.95
5.7
16.15
1.3571
17.6429
6.0454
8.3125
12.8929
0.5
16.5
5.1154
18.05
0.6786
18.1364
17.1
18.2083
14.8438
14.25
11.5357
9.5
15.5
15.8333
14.6818
11.2273
13.4583
10.2917
6.5769
5.5
8.5
8.0385
11.875
12.9545
8.55
6.65
9.5
6.5
7.3889
13.0625
11.2812
2.5909
2.375
6.0454
4.3182
8.55
0.8636
13.0625
6.1071
14.5667
15.8333
10.45
2.5909
9.5
2.1923
0.8636
12.35
14.25
7.4643
8.9062
9.5
8.2333
9.5
4.1562
1.7812
10.9615
3.6538
9.5
13.3
14.25
6.9667
10.5
4.4333
3.5625
5.3438
0.6333
8.0385
14.25
3.1667
4.75
9.5
11.875
5.9375
9.5
1.1875
5.5417
2.85
4.3182
2.375
15.4375
4.75
2.1923
0.95
9.5
7.125
16.15
5.9375
4.0714
15.4375
18.2692
1.5
4.75
15.8333
2.85
14.6818
4.75
7.9167
17.5
14.25
15.3462
17.8125
18.3667
0.7308
9.5
2.5909
16.4091
18.2692
17.8125
2.0357
14.6818
7.7188
16.4091
10.7667
4.4333
16.4091
15.0417
0.6333
15.3462
16.8077
13.7222
13.3
12.35
14.25
14.6818
12.4231
17.2188
13.8846
12.5
13.5
11.2273
12.4231
12.9545
10.3749
9.7836
13.6781
15.0671
8.5792
10.3524
7.5
3.8635
5.1081
8.5433
10.2516
6.6233
9.8008
10.9615
8.5988
8.0372
10.45
10.45
15.4375
10.1218
3.9583
0.6937
1.5216
7.7727
8.8214
4.9954
5.7425
6.7891
9.969
-0.8946
1.0699
11.3356
10.0938
4.559
9.5
13.7015
16.1032
15.4319
15.066
17.421
16.6007
2.9688
12.766
10.7311
11.6509
15.2025
15.734
13.9689
7.2398
9.6902
8.7288
11.0858
10.2712
9.2269
5.7
12.6627
12.2143
6.5312
14.7722
12.5402
10.6875
2.5909
1.9
16.625
10.9615
8.3125
12.2634
3.4245
5.8796
5.4422
4.7951
4.7288
3.6416
6.4549
6.2751
5.1154
15.9957
14.743
4.75
18.05
3.0009
6.2998
7.7838
5.2778
10.0472
1.1894
1.96
8.7083
2.85
1.5833
6.7857
18.05
13.3
3.5625
17.8125
11.6111
5.5432
6.4656
2.5
11.0833
6.0454
5.4622
8.2516
6.65
14.2155
14.2022
18.5
-0.0954
0.583
8.3125
15.6071
17.1
11.2273
2.1923
16.8077
6.5341
6.8221
9.2992
16.1296
16.0579
12.5898
13.5666
3.5
4.5
20.0431
19.0269
3.1667
8.718
11.0805
10.2819
3.3929
18.1364
18.1364
7.7727
19.0384
16.1133
5.7
13.5878
13.0814
1.9
5.995
8.984
15.8333
3.3561
5.8294
5.5106
18.2692
16.5301
13.2786
16.9643
18.3214
17.4167
18.1364
17.1
18.4062
3.5625
13.8601
14.7523
15.3462
14.25
10.6607
15.4996
17.6113
18.9379
14.5667
18.3667
11.9868
14.4053
15.0132
10.7379
12.5678
14.2621
3.1667
9.5
13.8846
12.0642
13.6465
15.8333
12.4688
0
-41.8
-2.35
-39.8
-22.15
-24.35
-21.8
-16
-34
-40
-24.35
-10.35
-18.35
-46.35
-28.15
-27.8
-28.15
-28
-30.35
-8.15
-50.35
-12.35
-22
-52.15
-36.35
-36
-9.8
-35.8
-48.15
-15.8
-16.35
-42
-14.35
-42.35
-45.8
-42.15
-19.8
-26.15
-48.35
-26
-31.8
-24.35
-24.15
-37.8
-44
-18.15
-34.35
-12.35
-40.35
-20.35
-24.15
-27.8
-6.15
-46.15
-14.35
-26.35
-38
-22.35
-30.35
-32.35
-50.15
-32.35
-8.35
-7.8
-16
-10
-44.15
-38.35
-38.35
-36
-14.15
-44.35
-41.8
-50.35
-20
-26.35
-32
-44.35
-54.15
-38
-53.8
-16.35
-17.8
-20.35
-19.8
-36.35
-38.15
-38.35
-36.15
-20
-22
-14.35
-32
-23.8
-37.8
-30
-10.15
-26.15
-18.15
-20.15
-42
-21.8
-32.35
-22.35
-12.15
-44.35
-28
-28.35
-34.15
-22.15
-8
-24.15
-16.35
-13.8
-14
-44.15
-26
-35.8
-45.8
-46
-26
-26.15
-36
-23.8
-38.15
-27.8
-4.15
-46.15
-37.8
-28
-12.15
-26.35
-28.35
-40.15
-2.15
-30.15
-44
-39.8
-5.8
-47.8
-42.15
-10.35
-20
-32.15
-17.8
-6.35
-47.8
-4.35
-36.15
-34.35
-49.8
-20.35
-34.35
-11.8
-8.15
-9.8
-36.35
-38.15
-33.8
-46.35
-14.15
-42.35
-13.8
-51.8
-38.15
-43.8
-39.8
-12
-45.8
-40.35
-16.15
-42.15
-16.15
-40.35
-48
-44.15
-18.35
-25.8
-18.15
-28.35
-46
-22.15
-20.15
-46.35
-23.8
-24
-29.8
-45.8
-33.8
-52.35
-22.35
-36.35
-25.8
-36.15
-38.35
-38.15
-41.8
-40.35
-18
-16.2563
-18.8126
-22.0996
-19.628
-20.2207
-21.5623
-38
-37.4933
-39.8693
-40.1128
-38.1465
-35.098
-36.2118
-24
-22.2843
-24.7847
-32.15
-14.15
-11.8
-27.4786
-19.8
-19.6182
-21.6931
-42.35
-43.8
-23.4281
-20.7604
-32.4437
-31.3031
-22.485
-24.1013
-11.7931
-26.35
-45.1943
-30.35
-29.5365
-28.8652
-26.4635
-29.9377
-29.1173
-26.7623
-25.8
-14.9525
-13.1009
-15.4189
-15.484
-13.0475
-14.4991
-47.2568
-46.7935
-47.5858
-46.7712
-44.4142
-44.3432
-28.35
-35.5358
-8.35
-26.15
-26.8294
-29.3913
-48.35
-16.15
-28.15
-6
-40
-48
-37.8
-29.4463
-29.0089
-26.5537
-13.411
-10.8274
-26.8105
-24.9808
-40.15
-24
-2.399
-0.4569
-31.8
-32.15
-43.7758
-43.1589
-39.3949
-29.8
-43.8263
-31.5569
-33.6723
-20.15
-34.15
-52.35
-7.8
-34.15
-50
-10.15
-10
-30.15
-5.9249
-3.9423
-37.8
-52
-18
-20.937
-18.9934
-14
-8.5287
-11.0583
-37.8
-37.3988
-39.6562
-12
-44
-46.15
-15.8
-40.15
-40
-50.7055
-53.1826
-52.8945
-37.0402
-39.1648
-43.2058
-45.4256
-38
-38.35
-46.3468
-44.1649
-54.35
-17.7305
-16.9319
-14.5695
-43.8
-15.8
-17.8
-18.35
-49.2676
-47.5287
-46.35
-16.967
-19.0903
-46.15
-26.1719
-24.5717
-30
-47.3961
-47.0772
-44.6039
-24.35
-21.0955
-20.181
-44.35
-44.15
-52.15
-21.8
-28.15
-26
-48.15
-47.4721
-44.7999
-35.8
-34
-36.4091
-26.1926
-27.5191
-25.4074
-46
-27.8
-39.0553
-39.6632
-37.2447
-38.4178
-40.1121
-38.2822
-56.35
-56.15
-40.15
-38.6235
-41.62
-55.8
-25.8
8
8
5
6
6
5
6
6
5
8
8
6
8
8
6
5
8
6
6
8
8
5
8
5
6
6
5
5
5
5
6
6
6
6
5
5
5
6
6
57
57
82
86
91
96
97
99
101
109
109
112
118
118
122
124
125
127
128
129
134
136
138
145
146
147
149
151
154
157
162
163
172
173
176
180
182
186
189
123
125
83
87
94
103
105
100
106
118
123
110
125
129
16
132
134
135
137
138
141
144
141
152
148
160
158
24
161
165
166
31
170
177
35
178
185
38
192
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6770
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
47
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
40
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
25
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C58B0030000000000000005801F000001E04180800000D3CE5DE06BFC8F3EB9200A80335F77C00828020B102221BF9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E80000000000200000000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C117H180N36O39S6/c1-49(2)32-65-114(190)151-29-18-24-75(151)105(181)144-86(51(5)6)108(184)137-68-43-193-194-44-69-100(176)147-91(56(12)158)113(189)140-71-46-196-197-47-72(141-112(188)90(55(11)157)146-95(171)62(26-27-84(167)168)129-80(163)39-125-93(68)169)101(177)143-85(50(3)4)107(183)127-37-79(162)124-38-82(165)142-88(53(9)155)110(186)139-70(98(174)133-63(34-77(118)160)96(172)149-92(57(13)159)116(192)153-31-17-23-74(153)104(180)126-40-81(164)131-69)45-195-198-48-73(102(178)148-89(54(10)156)111(187)132-61(22-16-28-122-117(120)121)94(170)134-64(35-78(119)161)103(179)150-128-41-83(166)130-65)138-109(185)87(52(7)8)145-106(182)76-25-19-30-152(76)115(191)66(135-97(173)67(42-154)136-99(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-57,61-76,85-92,123,128,154-159H,16-19,22-35,37-48H2,1-13H3,(H2,118,160)(H2,119,161)(H,124,162)(H,125,169)(H,126,180)(H,127,183)(H,129,163)(H,130,166)(H,131,164)(H,132,187)(H,133,174)(H,134,170)(H,135,173)(H,136,175)(H,137,184)(H,138,185)(H,139,186)(H,140,189)(H,141,188)(H,142,165)(H,143,177)(H,144,181)(H,145,182)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,150,179)(H,167,168)(H4,120,121,122)/t53-,54+,55-,56-,57-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-,91-,92-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
UXGKDCRTOGQACC-YMWYTIKZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-11.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2906.156621
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C117H180N36O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2907.2889
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)NNCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)C(C)O)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)NNCC(=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)C(C)C)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)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)[C@H](C)O)NC(=O)CNC(=O)[C@@H]9CCCN9C(=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
1300
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2905.153266
198
29
29
0
0
0
0
0
1
1000