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13.5361
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16.2005
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2.6184
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12.252
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9.2139
14.9298
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13.2728
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11.4337
8.1225
9.8361
12.0122
7.7178
11.1194
9.6843
13.3837
11.284
9.0816
12.7899
11.9302
14.3361
11.7144
14.1257
9.0449
9.0207
11.4841
13.3424
11.5834
7.331
14.3765
12.2339
9.1382
9.3077
12.6343
9.4184
11.7536
10.7357
7.1303
8.3673
15.9236
12.273
16.7053
5.734
17.6759
4.7366
10.6323
6.05
9.9686
17.9529
7.3457
4.1762
16.0124
13.7531
8.3253
6.682
10.5623
16.1243
3.1788
5.7024
12.4457
12.8457
15.1704
12.8109
14.2395
11.1721
9.285
8.5052
8.1215
12.9788
13.2352
8.4406
9.1972
12.9663
12.295
10.2453
10.7135
11.4246
10.7534
10.2595
10.9026
9.2797
9.3081
12.9394
12.6059
13.4846
9.0225
9.6795
8.9734
10.1928
9.9316
8.6421
6.7188
6.2829
6.3618
6.9132
7.8071
8.5645
8.919
10.3451
10.4938
13.4275
14.2245
13.561
12.9351
12.3211
11.3206
11.9181
11.2764
9.2826
9.5396
10.3779
9.8937
8.0102
7.141
7.256
7.6823
8.2166
8.9118
14.9978
15.2166
14.3675
12.4749
12.7646
10.1605
9.7777
11.2977
8.6018
13.3691
10.5163
10.6982
6.6442
11.2835
9.9348
9.814
10.2381
9.5436
12.8015
11.0023
11.8217
11.5096
13.7387
13.0974
9.7635
6.9329
7.964
10.0179
8.4743
9.6655
11.0913
13.4871
11.5117
9.5962
12.6671
12.8519
8.8374
12.7798
13.4173
11.6952
14.1666
8.3421
8.3915
12.8864
7.8686
8.7044
15.1808
12.2582
8.5674
9.658
8.4754
8.6354
11.8085
12.0608
11.7782
9.13
12.7397
13.3811
12.3249
6.7121
7.1351
12.7177
12.6997
8.9082
12.0218
12.5378
13.2467
8.668
14.6818
11.2697
11.2878
13.8197
7.7473
8.2609
15.3844
14.3967
11.6954
12.3945
17.3176
5.7754
5.4272
17.5042
11.5239
10.4718
4.1705
4.8874
13.5949
17.3854
7.6085
11.1776
11.0176
9.5109
17.3572
18.1246
18.5487
6.513
4.7423
4.0254
7.4412
8.7931
18.9714
6.2705
16.719
16.4001
5.5779
5.095
5.8268
11.3513
15.0749
15.0506
12.9304
14.7886
13.5314
6.5865
13.3881
13.0373
12.2337
2
13.6264
14.1701
14.2076
-0.6369
0.38
-1.4416
0.559
3.4741
3.6749
-1.9064
1.7354
3.0205
-1.4752
0.9045
-6.3044
-0.8109
-3.5761
3.0334
-2.0538
-7.262
2.8574
0.0267
-6.3851
-0.9458
2.7489
0.047
-1.9001
-0.397
-0.7948
-3.7663
-1.4633
-5.2113
1.4525
2.2004
2.722
-2.2158
3.0733
-2.738
-0.6738
5.3168
0.0339
7.415
6.8677
7.1586
5.1342
3.4065
3.599
3.6338
-0.8945
1.9946
1.0932
-0.5801
-4.8717
-1.0442
2.0637
0.5705
-0.1379
4.3204
-2.3132
-5.703
1.9495
-1.0115
0.0401
-4.2731
0.3287
0.8792
-0.8003
1.6654
-0.4355
1.2449
-1.6653
-6.9309
2.7257
-3.5122
-3.1353
-0.1598
4.7695
5.1709
5.4321
-2.2356
2.0214
-1.4037
4.2919
1.4068
-0.8065
-1.1908
1.9946
-2.2447
2.9457
-1.9782
2.9457
-0.964
1.255
-1.0141
2.038
-0.7013
2.0611
-1.8974
0.9237
1.432
-2.7451
-0.4446
3.0432
-4.1443
-4.5308
-5.5628
-5.7782
-0.8279
0.9403
3.6975
0.7487
2.4319
-3.6284
-2.7094
-5.3973
-0.2965
-5.6815
-3.2695
4.6879
-1.8194
-0.2197
2.0458
-1.0538
1.4486
3.4708
2.0076
-6.6763
5.0749
0.3914
-1.0429
0.0292
5.2929
2.8682
6.067
-7.0854
0.2796
-1.3472
0.2138
-5.4602
6.285
0.2026
-4.9713
6.672
-0.1715
1.8724
-0.1275
-0.4439
-0.9601
1.7773
-5.8911
-0.8894
0.9127
-0.7562
-0.2867
-2.4699
-0.5718
-3.4178
0.7374
2.5254
-1.8692
-2.3581
-0.694
1.43
-6.0111
-1.4263
1.0826
1.3975
-1.744
1.5383
-2.3035
-2.5324
2.4097
1.7375
-1.7771
-3.1579
-1.1535
3.62
-1.3941
3.5488
4.6236
4.5687
5.3717
-2.3549
5.7182
4.3771
0.434
-2.2582
5.919
6.4663
6.1763
1.4277
4.3059
6.2655
5.3202
4.4037
3.0102
6.2512
3.3754
0.9072
-1.5218
-0.6057
-1.385
1.4577
2.2468
-2.4168
-2.8435
3.0746
3.5623
-2.5825
-1.8509
3.5623
3.0746
-1.6337
2.6469
-1.5161
-2.3126
0.9318
1.3268
1.7471
-1.0117
-2.7672
-0.9367
3.5754
2.8223
-3.8271
-3.9356
-4.6449
-5.5553
-6.179
-6.369
-6.0234
-1.205
-1.6604
2.6832
0.4615
0.4692
2.4379
3.0519
2.426
-3.329
-2.6873
-2.0898
-3.3377
-4.176
-3.919
-6.4572
0.2724
0.1574
-0.7119
-1.739
-2.4342
-1.8999
0.9146
1.7637
1.9825
2.8991
0.5962
2.6275
-6.4227
0.4864
-0.3938
4.3708
-1.6079
-0.4272
-2.3359
-6.3189
0.1998
5.053
3.0865
3.4775
6.3069
-7.6511
-7.339
-6.5196
0.4251
0.8984
2.5236
-0.8991
-1.4935
6.6601
0.4135
0.3231
-1.6147
-5.3435
7.2871
-7.8788
-0.145
-0.2598
1.8496
-6.0317
-6.5102
-1.3535
-4.6387
3.3909
1.409
-0.1437
0.7683
1.1861
-2.565
-0.8696
1.1329
0.6453
2.8204
2.0396
-2.3976
-1.6415
-1.3195
2.1265
-2.5037
-2.9769
-0.8096
1.467
0.8418
-1.814
-1.0172
1.8716
-1.6475
-2.3564
-1.8405
1.5388
-1.097
-1.9158
-2.7126
0.2154
1.7362
1.1267
-7.0053
-7.4267
-3.3831
-3.7659
-1.7431
2.2572
3.0813
-0.7983
-3.7084
-3.9234
3.2959
2.9474
-3.6651
0.0883
2.9328
4.3286
5.1094
6.0879
-2.5267
-2.9507
-2.1832
5.5476
4.63
4.9785
4.3057
4.5827
-0.8229
6.93
1.2524
1.9829
6.8729
6.1411
5.6582
4.8203
-2.7654
-1.6918
5.7069
1.7013
-0.8599
7.8788
6.0247
6.8283
6.4776
5.0901
3.2829
2.7593
4.7908
8
8
6
6
5
5
6
5
5
6
8
8
6
8
8
5
5
8
6
5
8
8
8
5
6
6
5
5
6
5
5
5
6
5
6
5
6
5
5
55
55
81
82
91
94
96
97
99
101
107
107
114
116
116
123
124
125
126
128
129
131
137
139
143
146
148
149
150
152
153
164
173
174
175
179
181
186
191
122
125
196
197
95
100
214
109
105
222
116
122
243
125
129
130
17
131
257
264
137
140
140
147
285
286
157
292
25
296
162
170
328
176
36
341
345
39
194
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6670
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
46
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
25
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C58B0030000000000000005801F000001E04100800000D3CE5DE06BFC8F3C99200A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E80000000000200000000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C115H175N35O39S6/c1-12-51(6)86-108(183)139-73-48-195-194-47-72-101(176)133-63(34-78(117)158)96(171)147-90(56(11)156)114(189)150-30-16-22-74(150)104(179)126-40-82(162)130-69-44-191-190-43-68(138-107(182)85(50(4)5)143-105(180)75-23-17-28-148(75)112(187)64(31-49(2)3)129-81(161)39-124-92(167)62(33-77(116)157)132-94(169)60(21-15-27-120-115(118)119)131-110(185)88(54(9)154)146-103(73)178)93(168)125-38-80(160)128-61(25-26-84(164)165)95(170)145-89(55(10)155)111(186)140-70(99(174)127-52(7)91(166)123-36-79(159)122-37-83(163)142-87(53(8)153)109(184)141-72)45-192-193-46-71(137-98(173)67(42-152)135-100(69)175)102(177)136-66(41-151)97(172)134-65(32-57-35-121-59-20-14-13-19-58(57)59)113(188)149-29-18-24-76(149)106(181)144-86/h13-14,19-20,35,49-56,60-76,85-90,121,151-156H,12,15-18,21-34,36-48H2,1-11H3,(H2,116,157)(H2,117,158)(H,122,159)(H,123,166)(H,124,167)(H,125,168)(H,126,179)(H,127,174)(H,128,160)(H,129,161)(H,130,162)(H,131,185)(H,132,169)(H,133,176)(H,134,172)(H,135,175)(H,136,177)(H,137,173)(H,138,182)(H,139,183)(H,140,186)(H,141,184)(H,142,163)(H,143,180)(H,144,181)(H,145,170)(H,146,178)(H,147,171)(H,164,165)(H4,118,119,120)/t51-,52-,53+,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
JRQOVZFYMIMYDG-KAIQXEDGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-9.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2863.114422
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C115H175N35O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2864.2211
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)NC5CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)C(NC5=O)CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N3)C(C)O)C)C(C)O)CCC(=O)O)NC(=O)C(NC(=O)C9CCCN9C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)C(C)O)CC(=O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H]5CSSC[C@@H](C(=O)NCC(=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)N6CCC[C@H]6C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)[C@@H](NC5=O)CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)[C@@H](C)O)C)[C@@H](C)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)[C@@H](C)O)CC(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1290
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2862.111067
195
29
29
0
0
0
0
0
1
1000