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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
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
7.6702
9.6266
7.7034
9.7043
3.8174
3.9853
8.6038
6.8139
10.0349
9.2223
6.6497
9.808
6.535
7.7364
11.7038
12.7434
4.5253
3.9244
12.8129
6.7357
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10.7944
7.1856
11.5396
11.8306
8.2255
7.659
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10.2877
8.4904
10.9723
6.3549
3.361
8.0857
5.1181
4.5236
12.2439
2.6173
1.5715
1.729
9.4512
7.4479
12.8988
10.9763
10.5072
0.1001
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4.6738
10.703
10.0118
10.8063
10.476
13.0377
11.7525
8.5893
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6.0038
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11.3578
6.5008
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3.3997
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8.218
10.9258
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5.309
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9.774
11.8133
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4.1371
9.8351
11.6798
3.869
6.7889
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9.887
8.688
8.6046
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10.0913
8.0106
10.7945
10.8541
10.9446
9.5926
8.2864
11.2478
9.9614
10.6755
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8.1885
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4.8604
12.121
10.9613
4.6775
8.9398
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9.676
7.417
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11.4383
9.7341
9.9833
9.2997
4.9309
4.3634
7.94
7.5792
4.0485
7.2015
11.4457
12.9796
5.6566
5.2168
2.9497
8.6716
11.2685
2.9776
8.9198
7.277
6.8057
3.4445
1.953
2.7232
6.6726
12.4455
10.9302
9.1594
12.965
13.8529
10.985
1.9826
9.9954
9.2366
7.5937
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1.5249
8.5735
5.87
6.9679
6.1432
12.9299
11.4146
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13.8237
14.7115
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1.3987
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14.6969
9.9072
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0.5282
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10.2482
9.463
10.7667
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9.5538
9.783
11.6629
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10.4263
11.3243
11.9616
12.1079
11.411
7.0927
6.6613
6.4049
6.6739
7.3451
8.2155
8.8868
8.5909
9.2289
8.982
7.1015
7.9235
7.9219
8.7988
7.0723
8.266
9.1576
10.1943
10.1459
10.1291
9.4792
7.0132
7.5405
9.442
7.86
10.3192
7.1722
8.2594
9.6177
9.1601
10.6334
7.0799
9.539
5.7085
12.0723
5.0284
12.0066
3.8674
4.228
12.3334
7.1166
12.5863
13.4604
13.5297
7.4027
8.3067
3.7711
10.02
9.2707
7.0697
13.353
4.9794
10.6719
4.0059
12.1014
11.0807
3.4091
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8.7396
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10.3004
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11.1668
10.514
9.7554
10.2101
5.6147
8.1624
3.7203
11.8677
10.5039
10.2026
8.2203
7.3574
7.513
8.6641
7.7196
6.5578
6.9301
8.1658
9.4876
7.0782
7.2376
4.885
5.1701
12.5264
11.7294
8.8082
10.8646
11.5476
4.0575
5.1995
10.2938
9.7276
9.0581
7.1982
9.525
9.1504
9.9432
11.0374
11.9112
11.8392
11.9777
9.6891
5.448
3.7436
4.8976
7.8829
8.1642
6.2976
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2.4397
2.8804
9.1541
8.2822
8.1892
3.69
10.6138
2.2876
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6.6695
5.5803
1.3551
2.0108
6.6514
12.7651
10.3103
12.4236
13.8619
2.1177
11.3094
10.4288
2.3446
10.5108
10.54
9.376
9.844
7.1826
6.3782
9.7621
9.0286
2.1228
1.4671
8.7699
5.7695
7.548
6.0146
6.7182
13.5498
11.095
13.8146
15.2529
9.5573
11
1.902
1.0367
0.8954
15.2293
8.465
4.5165
6.295
8.6986
9.1938
9.656
0.9546
10.5687
4.7792
10.7826
11.2828
13.5187
10.135
9.166
10.3658
10.3823
3.9947
4.9057
11.3877
12.2185
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10.0697
9.9086
10.9411
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10.6386
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11.2191
11.4149
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12.6647
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0.2054
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2.9399
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1.1323
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4.7683
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4.8196
-4.7687
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3.2264
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3.0672
0.5798
2.2552
3.5122
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5.0712
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0.1537
0.9878
1.009
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4.9748
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5.7124
6.5052
6.8797
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7.0063
6.1324
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3.1416
3.0505
2.7547
6.5482
5.8025
5.4054
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3.6845
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3.6018
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4.0285
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0.3796
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2.0702
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5.6769
7.8472
4.8637
4.4891
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1.2099
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3.754
2.651
0.4883
0.347
1.2124
0.4205
4.1228
6.7037
8.874
4.2402
4.8648
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2.6356
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8.3023
-4.0428
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-4.7487
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5.0499
5.6184
-3.5435
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-4.6547
-4.9034
5.9998
3.3908
-3.4398
-5.6362
-5.364
-5.8844
6.596
3.9869
6.3426
-6.2279
-5.5372
5
5
5
6
8
8
6
6
8
8
8
8
6
5
5
5
6
5
6
6
5
5
5
5
5
6
5
6
5
8
8
8
8
8
8
5
6
8
8
8
8
5
8
8
8
8
5
8
8
8
8
8
8
8
8
5
8
8
6
8
8
5
5
8
8
8
8
90
95
97
101
104
104
106
107
108
109
113
114
117
118
119
126
127
128
134
135
137
138
143
144
145
156
159
164
165
167
167
171
171
172
172
175
178
179
180
181
181
185
186
187
189
190
192
194
195
199
200
202
203
205
206
207
214
215
217
220
220
222
225
227
228
231
232
235
242
9
102
108
109
257
258
113
114
115
115
269
120
16
284
286
287
148
297
140
149
151
153
154
326
168
29
343
179
180
186
187
189
190
183
357
194
195
199
200
201
202
203
205
206
39
198
198
214
215
209
209
211
211
213
216
216
406
227
228
49
230
231
232
233
233
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7950
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
54
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
45
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE007000000000000000000000000001600000003060C1830000000000015400001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BFDFA28E20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C145H195N35O48S6/c1-10-69(4)115-140(223)166-90(46-77-25-18-13-19-26-77)130(213)165-94(52-114(202)203)132(215)169-96-62-229-231-64-98-135(218)168-95(61-181)134(217)170-97-63-230-233-67-101(173-143(226)119(73(8)185)178-127(210)84(40-41-113(200)201)156-106(193)55-153-125(96)208)137(220)163-89(45-76-23-16-12-17-24-76)129(212)160-85(43-68(2)3)121(204)151-59-111(198)176-117(71(6)183)142(225)172-100(138(221)164-91(49-80-32-38-83(189)39-33-80)133(216)179-120(74(9)186)145(228)180-42-20-27-102(180)139(222)155-58-109(196)159-98)66-234-232-65-99(171-128(211)88(44-75-21-14-11-15-22-75)157-107(194)56-150-122(205)86(47-78-28-34-81(187)35-29-78)161-131(214)93(51-104(147)191)158-108(195)57-154-126(97)209)136(219)162-87(48-79-30-36-82(188)37-31-79)123(206)152-60-112(199)175-116(70(5)182)141(224)167-92(50-103(146)190)124(207)149-53-105(192)148-54-110(197)174-118(72(7)184)144(227)177-115/h11-19,21-26,28-39,68-74,84-102,115-120,181-189H,10,20,27,40-67H2,1-9H3,(H2,146,190)(H2,147,191)(H,148,192)(H,149,207)(H,150,205)(H,151,204)(H,152,206)(H,153,208)(H,154,209)(H,155,222)(H,156,193)(H,157,194)(H,158,195)(H,159,196)(H,160,212)(H,161,214)(H,162,219)(H,163,220)(H,164,221)(H,165,213)(H,166,223)(H,167,224)(H,168,218)(H,169,215)(H,170,217)(H,171,211)(H,172,225)(H,173,226)(H,174,197)(H,175,199)(H,176,198)(H,177,227)(H,178,210)(H,179,216)(H,200,201)(H,202,203)/t69-,70+,71+,72+,73+,74+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,115-,116-,117-,118-,119-,120-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VHTJWGJOMAUUJU-VFSQODMXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3387.225154
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C145H195N35O48S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3388.6955
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)NCC(=O)N3)C(C)O)CC9=CC=C(C=C9)O)C(C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)CO)CC(=O)O)CC1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)NCC(=O)N3)[C@@H](C)O)CC9=CC=C(C=C9)O)[C@@H](C)O)CC(C)C)CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)[C@@H](C)O)CO)CC(=O)O)CC1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1450
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3386.221799
234
31
31
0
0
0
0
0
1
1001