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172
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174
175
176
177
178
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180
181
182
183
184
185
186
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193
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239
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241
242
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244
245
246
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250
251
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253
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255
256
257
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263
264
265
266
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269
270
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272
273
274
275
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291
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294
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300
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302
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306
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308
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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
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
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
9.2894
31.8862
8.3492
32.1665
26.4478
26.4129
16.0458
25.423
12.9024
29.3115
19.2529
20.009
11.7354
29.2548
22.4885
14.4827
14.6851
25.7172
27.8438
9.7372
11.8343
16.1141
11.3295
17.7355
5.4051
13.1254
32.559
6.539
27.155
25.9495
6.5186
25.392
30.5879
19.2735
20.8531
29.8161
26.8963
25.7533
9.6995
24.0038
26.9788
25.3763
28.8912
2.5338
14.434
19.9571
14.7593
23.1245
21.3981
15.2112
26.4922
18.2979
21.6873
12.1974
29.7157
21.4235
16.499
13.0761
29.6424
18.3796
24.5538
11.7656
15.9639
18.4886
28.3761
26.7699
8.2519
6.8657
6.5256
31.0443
18.9383
27.4151
30.9648
9.2172
6.9897
21.9668
28.0532
27.834
6.1867
25.0163
13.2001
23.3266
18.171
30.6172
33.3676
8.676
15.682
14.1969
27.3012
14.1579
15.6966
15.0617
28.1102
26.8012
27.8012
17.263
23.3724
16.2337
24.9838
17.3705
23.4304
13.1919
28.5928
16.5632
24.3239
18.2852
22.5948
11.2147
19.3371
19.959
30.6496
16.6707
20.3794
18.2191
24.3818
17.8792
20.5902
10.245
31.3775
12.1383
30.1301
18.5238
19.8491
22.4681
18.1839
23.512
14.0271
19.9568
14.8301
23.307
18.8763
13.2427
19.0437
18.8285
13.457
29.1872
14.9901
20.7665
24.0521
23.1019
13.0168
18.9405
13.3741
25.5924
20.6632
7.4254
28.7649
19.7502
16.9473
26.6264
32.2132
10.4257
6.5192
9.2473
12.0602
32.0255
14.1957
12.4696
16.969
28.0212
26.519
8.6561
17.9392
6.4051
6.8786
27.3641
14.1128
12.3867
31.6068
7.4575
27.1645
27.7008
26.9494
17.3314
13.2083
7.4385
8.2271
7.662
6.0175
27.5192
19.9434
7.5301
30.111
30.0544
26.1898
29.0569
31.0607
5.1466
7.1657
20.9533
20.0695
29.0611
22.9826
6.5606
7.8026
31.2645
26.4521
22.6943
26.4143
29.8785
26.7412
10.3908
11.7265
6.0779
26.0316
32.2142
4.2856
5.1367
23.9995
27.0443
21.7209
11.3682
24.9405
23.3795
26.3612
10.3805
29.7957
32.4179
3.4146
4.2658
21.6399
3.4048
21.4327
14.7849
16.4519
10.0221
25.7084
21.5593
19.9109
16.4901
9.0344
22.3822
26.038
24.726
15.6438
25.3852
24.0731
22.3016
24.4027
13.9794
27.3012
13.996
13.545
16.1957
16.1177
15.5734
14.771
28.4202
28.6766
26.866
26.1948
28.4077
27.7364
16.9196
23.8394
17.871
23.4663
16.2898
15.9677
24.5019
24.9397
18.2241
21.8013
18.0347
18.8524
18.5357
22.9354
22.0767
22.2542
11.9973
30.2152
10.9125
31.0736
16.0543
16.7373
17.2871
20.1896
18.3281
25.0008
24.4178
23.7629
17.4818
17.3416
20.9203
21.1644
9.7488
10.4856
31.9873
30.7982
21.4145
18.9212
19.0614
16.3638
12.8463
17.7865
17.6463
23.7053
13.9757
29.0896
22.7001
18.6234
12.8194
19.2259
19.3661
12.8588
14.0405
17.7629
24.6097
28.8338
29.7495
21.3326
22.4951
22.9748
23.6386
23.7087
24.5141
24.4656
13.6359
13.0917
11.403
18.3744
21.1653
15.7955
6.893
7.7244
19.6862
18.8883
17.8783
16.5384
27.4678
32.7295
31.5937
5.6767
8.6799
32.8456
28.2782
14.7565
11.9602
16.4255
27.9074
26.0127
27.1367
9.2122
8.4826
26.1574
7.7206
6.2678
6.2586
26.7903
27.0033
14.6222
11.8259
5.9114
26.8398
31.1969
17.9092
17.556
16.7535
7.6306
18.8332
26.9773
6.4207
5.6237
11.2412
28.1057
27.819
19.7036
31.5243
8.1312
30.5239
16.1275
26.4641
25.712
29.0056
31.6805
31.1497
8.7323
7.116
7.4203
20.6617
20.3534
23.1774
7.206
7.9715
8.3991
6.7126
5.9595
6.4086
30.6448
31.1756
26.922
22.5156
12.5646
25.8734
27.0342
30.1382
30.4781
21.9262
28.3466
28.2431
11.2447
5.5397
26.236
32.8339
32.3031
4.2917
5.6706
21.1053
21.6859
11.3573
11.9768
24.821
25.0405
23.8311
23.8042
22.9278
26.9022
26.7534
12.9065
10.3913
9.7719
31.7982
32.329
2.8808
4.2597
19.3517
23.5193
21.9056
22.0263
21.2539
20.839
26.4139
16.1627
10.0113
10.6307
20.9594
21.301
18.1161
31.178
30.5659
16.7243
17.0962
33.494
33.8302
9.0452
8.4258
22.9821
22.6405
26.6471
24.5216
2
25.5895
23.464
8.0637
9.0662
23.998
15.1573
16.2304
23.0745
-3.7955
2.3124
-3.3404
0.5948
-8.2543
-9.2952
-7.0111
11.8756
-6.2373
9.0504
-7.4521
13.2713
-3.2648
5.1382
-7.5554
12.4225
-2.147
-7.32
2.2352
9.4662
13.0114
-1.0287
11.3545
-1.3436
-0.5947
1.3815
-4.8695
4.8802
-0.2526
-4.1059
-6.0738
-3.4822
-1.5287
-0.3808
-0.8635
-9.7414
3.2582
2.4255
-10.6718
-0.7119
-0.8867
-13.1397
-0.183
1.3864
-13.6457
-14.5152
-14.2741
-16.4487
-16.3092
-5.8148
10.1093
-6.3496
12.0688
-4.9603
7.0257
-6.5588
11.9779
-3.7868
3.7344
-8.8308
-6.4401
9.8515
-2.8062
16.5927
0.8795
-5.1478
6.033
-4.0384
1.1395
-2.6075
-2.1329
-2.0921
-6.1815
-8.6642
8.8985
-1.7742
-2.0128
-10.3197
7.4938
-1.734
-11.9903
-12.8908
-13.4793
-0.0395
-10.5952
-14.1782
-15.74
-5.5651
9.5215
-4.5941
-4.9729
-4.2372
10.1093
11.0603
11.0603
-6.2073
11.6343
-6.0289
10.9772
-7.2015
12.6326
-5.2802
8.3551
-7.7917
13.0816
-7.6055
13.182
-4.606
-6.4557
12.2726
5.5573
-8.7859
-6.5254
12.2421
14.0799
13.1826
-7.503
-4.2175
3.9766
-4.1801
4.6546
13.9472
-8.1743
-6.5557
14.8877
-6.5161
-3.4264
-9.1625
11.4848
-7.4948
-7.9697
10.7717
-9.5704
15.6522
-2.6048
2.7977
-3.0994
-9.7493
-8.1618
-8.4736
11.7458
-10.565
-1.6082
-6.3278
-10.7439
-2.8527
1.8457
-11.1518
-2.5472
-6.1794
-1.1448
8.741
-2.3331
7.4605
12.0372
-2.8749
-1.0381
-1.1817
-1.5474
-0.0996
-7.2153
8.267
-2.3227
-0.5966
2.8436
0.6542
-0.0416
-0.1852
-4.564
4.4847
-3.1029
-1.0905
-4.1219
-0.6154
0.3849
-5.6817
-7.233
8.1582
3.3521
1.6421
-1.9781
-7.9501
-7.6979
-2.3745
-2.8793
-2.1761
-8.011
2.8607
7.29
-1.8585
-0.9861
-9.0857
-1.7253
-7.705
-8.9122
-8.99
-11.3774
-0.7677
-10.3366
-1.6061
2.2703
-9.9492
-11.0646
8.4878
-1.7915
-9.3031
3.3692
1.8607
-1.7119
-1.8845
-0.5386
-11.9982
-12.2397
-0.0393
-0.8474
-12.1546
-0.6095
-10.2821
2.8778
1.3693
-13.3189
1.8778
0.4189
-12.7093
-13.2087
-13.0882
-0.0899
-14.3157
-13.5163
-14.208
-13.2446
-14.8838
0.8542
-0.2765
-14.7407
1.6117
0.481
-15.8806
1.4251
-6.3868
8.6715
-3.9956
-4.6881
-5.3406
-4.5179
-3.8871
-3.6896
9.5723
10.3615
11.6769
11.1892
11.1892
11.6769
-6.9848
12.3446
-6.8356
13.2516
-7.2352
-7.9643
12.4877
13.1537
-6.9652
12.6782
-8.1726
-7.856
-7.0383
13.7
13.5226
12.6639
-5.5471
7.3929
-5.4004
6.294
-8.8525
-9.4023
-8.7192
-7.1156
12.8525
14.044
14.6989
14.1159
13.6585
12.8739
-8.0278
-7.269
-4.5892
-3.6461
3.8644
3.7558
-7.1787
13.4713
14.2559
12.583
-3.2109
15.3635
14.5789
-7.1052
-2.8085
4.0151
-7.3677
-7.4036
11.2247
15.1763
15.961
-2.4417
-2.3952
-8.8953
-7.0576
3.3071
2.5364
-9.4964
-8.3465
-9.0804
-8.6238
-8.6007
-8.5752
-7.6998
11.7789
12.3613
10.3545
-10.8179
-11.1077
-2.2095
-3.1705
-2.3095
-11.7685
17.0667
16.7018
-1.802
-6.0586
-1.488
-1.1196
-2.4458
7.7102
-3.0984
1.4918
-1.3026
-1.5352
-1.8457
0.5098
-6.8574
-7.2684
8.5411
8.8622
-5.0517
6.3526
-4.2026
2.8497
0.889
0.15
0.3119
0.0793
1.224
-2.5748
-2.0065
-0.8401
-0.0375
-0.3907
-7.402
-1.5218
-2.5311
3.8231
3.831
13.1921
1.441
2.1848
-1.4064
-6.4485
-8.102
-8.1604
-0.4089
-2.3233
-2.4842
-1.5583
-7.992
-7.3974
-9.0505
9.5055
6.7247
-1.1699
-0.4349
-0.8979
-9.0812
-9.5088
-8.7433
-7.1039
-7.553
-8.306
-9.009
-9.6036
-12.0857
-0.1741
1.6459
-10.0336
-10.325
-2.1691
-1.4482
-1.1555
-1.4666
-10.7855
-11.4548
8.7955
-1.2062
-9.2841
-8.6895
3.9892
1.5454
-0.6115
-1.1576
-12.6181
-12.1165
-3.2407
-1.1144
-0.4641
0.4123
0.3855
-1.1503
-0.3673
-12.5363
-11.5347
-12.0363
-10.3011
-10.8957
3.1931
0.7493
0.2342
-13.4801
-13.8791
0.5977
1.0126
0.2402
3.6478
-13.7571
-13.7081
-13.2065
-14.1591
-14.8793
-14.0969
-0.3039
0.5784
-14.7821
-14.0771
-11.2022
-10.1823
-12.6247
-13.1263
-15.0403
-14.3202
0.9699
-0.8619
1.7017
2.1971
0.3653
-14.2752
-14.66
1.8948
-16.0702
-16.0292
-17.0667
8
8
8
8
8
8
5
6
6
6
5
5
6
6
5
5
8
8
5
5
8
8
5
8
8
8
8
8
8
6
6
5
5
6
8
8
6
6
5
8
8
6
5
8
5
5
5
8
8
6
5
6
5
5
8
8
8
8
5
5
8
8
8
8
8
8
60
60
75
75
79
79
88
89
96
97
100
101
108
111
113
114
123
123
126
127
128
128
132
133
138
142
143
143
145
149
150
153
154
156
157
158
159
160
165
167
168
171
177
178
181
183
186
188
188
193
197
198
203
205
207
208
219
220
221
225
227
227
233
234
236
237
131
133
178
204
189
204
240
241
254
255
106
107
272
273
117
116
128
131
130
135
133
138
141
142
145
148
157
158
148
329
330
333
162
335
167
168
22
166
179
175
175
185
182
189
191
187
200
207
208
382
391
214
212
215
219
220
222
222
228
230
233
234
236
237
239
239
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
8040
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
53
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
43
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
45
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FFE00700000000000000000000000000162C58B003060C180000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C152H220N38O43S6/c1-12-76(8)120-149(230)173-95(54-80-28-16-15-17-29-80)131(212)171-100(60-113(157)197)134(215)178-106-69-235-234-67-104-124(205)160-64-114(198)162-92(45-47-115(199)200)126(207)175-102(65-191)138(219)179-109-72-239-236-68-105(177-125(206)89(165-140(106)221)32-20-23-49-153)141(222)166-93(46-48-116(201)202)127(208)170-99(59-112(156)196)133(214)163-90(33-21-24-50-154)128(209)183-119(75(6)7)148(229)182-108(143(224)167-94(55-81-37-41-85(194)42-38-81)130(211)169-98(58-84-63-158-73-161-84)132(213)172-101(61-117(203)204)135(216)164-91(34-22-25-51-155)129(210)186-121(77(9)13-2)151(232)189-52-26-35-110(189)145(226)180-104)71-238-237-70-107(142(223)168-96(56-82-39-43-86(195)44-40-82)136(217)188-123(79(11)193)150(231)176-103(66-192)139(220)185-120)181-146(227)111-36-27-53-190(111)152(233)122(78(10)14-3)187-137(218)97(174-147(228)118(74(4)5)184-144(109)225)57-83-62-159-88-31-19-18-30-87(83)88/h15-19,28-31,37-44,62-63,73-79,89-111,118-123,159,191-195H,12-14,20-27,32-36,45-61,64-72,153-155H2,1-11H3,(H2,156,196)(H2,157,197)(H,158,161)(H,160,205)(H,162,198)(H,163,214)(H,164,216)(H,165,221)(H,166,222)(H,167,224)(H,168,223)(H,169,211)(H,170,208)(H,171,212)(H,172,213)(H,173,230)(H,174,228)(H,175,207)(H,176,231)(H,177,206)(H,178,215)(H,179,219)(H,180,226)(H,181,227)(H,182,229)(H,183,209)(H,184,225)(H,185,220)(H,186,210)(H,187,218)(H,188,217)(H,199,200)(H,201,202)(H,203,204)/t76-,77-,78-,79+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,118-,119-,120-,121-,122-,123-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MSVJOJFCJSDVQL-BDXIEVRTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
-10.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
3458.455429
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C152H220N38O43S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
3459.992
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC7=CNC8=CC=CC=C87)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC7=CNC8=CC=CC=C87)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N9CCC[C@H]9C(=O)N3)[C@@H](C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)[C@@H](NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
1430
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
3457.452074
239
33
33
0
0
0
0
0
1
1000