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12.1423
10.3857
11.256
7.3615
9.6578
12.1523
12.2298
9.0573
12.9912
13.1361
10.5116
8.1225
12.119
11.4337
7.7178
11.1194
9.8361
13.3837
11.284
9.6843
12.0122
9.0816
14.3361
9.0449
14.1257
12.7899
11.4841
11.7144
11.9302
9.0207
7.331
13.3424
14.3765
9.1382
11.5834
9.3077
12.2339
9.4184
12.6343
11.7536
10.7357
7.1303
8.3673
15.9236
16.7053
12.273
5.734
17.6759
4.7366
18.3696
6.05
10.6323
9.9686
19.3402
7.3457
4.1762
16.0124
8.3253
6.682
13.7531
10.5623
16.1243
3.1788
5.7024
12.4457
21.0045
15.1704
12.8457
12.8109
14.2395
9.285
8.5052
8.1215
8.4406
9.1972
10.2453
10.7135
11.1721
12.9788
13.2352
12.9663
12.295
11.4246
10.7534
10.2595
9.2797
9.3081
10.9026
9.0225
9.6795
8.9734
8.6421
6.7188
6.2829
12.6059
12.7094
6.3618
6.9132
10.1928
9.9316
7.8071
8.5645
8.919
10.3451
13.4846
10.4938
11.3206
11.9181
11.2764
9.2826
9.5396
10.3779
9.8937
7.6823
8.2166
8.9118
8.0102
7.141
7.256
13.5166
13.561
12.9351
12.3211
14.3613
14.1263
9.7777
12.4749
8.6018
10.1605
10.5163
10.6982
12.7646
6.6442
11.2835
9.9348
13.3691
11.2977
9.814
11.0023
11.8217
11.5096
6.9329
7.964
10.2381
9.5436
12.8015
9.7635
8.4743
9.6655
11.0913
13.4871
13.7387
13.0974
10.0179
9.5962
11.5117
12.7798
13.4173
11.6952
12.6671
14.1666
8.8374
12.8519
8.3915
7.8686
8.7044
8.3421
15.1808
8.5674
9.658
12.8864
11.8085
12.0608
12.2582
11.7782
8.4754
8.6354
9.13
6.7121
7.1351
12.7397
13.3811
12.3249
8.9082
12.7177
12.6997
8.668
14.6818
12.0218
12.5378
13.2467
11.2697
11.2878
7.7473
8.2609
13.8197
15.3844
14.3967
17.1519
11.6954
12.3945
5.7754
5.4272
17.4245
18.1904
11.5239
10.4718
4.1705
4.8874
18.621
17.8551
17.3854
7.6085
13.5949
11.1776
11.0176
9.5109
19.0888
19.8547
6.513
4.7423
4.0254
7.4412
8.7931
6.2705
16.719
16.4001
19.8622
5.5779
5.095
5.8268
11.3513
15.0749
15.0506
12.9304
14.7886
6.5865
13.5314
2
13.3881
13.0373
12.2337
13.6264
14.1701
14.2076
22.3
21.5265
21.8833
0.38
-0.6369
0.559
-1.4416
3.4741
3.6749
-1.9064
-1.4752
3.0205
1.7354
-6.3044
-0.8109
-3.5761
0.9045
-2.0538
-7.262
3.0334
2.8574
-6.3851
-0.9458
0.0267
0.047
-1.9001
2.7489
-0.397
-3.7663
-0.7948
-5.2113
1.4525
-1.4633
2.2004
2.722
-2.2158
3.0733
-2.738
5.3168
0.0339
7.415
6.8677
7.1586
5.1342
3.4065
3.6338
3.599
-0.8945
1.9946
-0.5801
1.0932
-4.8717
-1.0442
2.0637
-0.1379
0.5705
-2.3132
-5.703
4.3204
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
-0.1598
-3.1353
4.7695
5.1709
-0.194
5.4321
-2.2356
2.0214
-1.4037
4.2919
0.2857
-1.3955
-0.8065
-1.1908
-2.2447
-1.9782
1.4068
1.9946
2.9457
2.9457
-0.964
-1.0141
-0.7013
-1.8974
2.038
1.255
2.0611
-2.7451
-0.4446
-4.1443
-4.5308
0.9237
-5.5628
3.0432
-5.7782
-0.8279
1.432
-3.6284
-2.7094
3.6975
-5.3973
-0.2965
-5.6815
-3.2695
-1.8194
-0.2197
0.7487
-1.0538
4.6879
0.9403
2.4319
2.0458
-6.6763
3.4708
2.0076
5.0749
-1.0429
0.0292
0.3914
5.2929
-7.0854
-1.3472
2.8682
-5.4602
6.067
0.2026
-4.9713
0.2796
6.285
-0.1715
0.2138
6.672
-0.4439
-0.9601
1.8724
-5.8911
-0.8894
1.7773
-0.1275
0.9127
-2.4699
0.7374
-3.4178
-0.7562
-1.8692
-0.5718
-0.2867
2.5254
1.43
-2.3581
-6.0111
1.0826
-0.694
1.3975
-1.4263
1.5383
-1.744
-2.3035
-2.5324
2.4097
1.7375
-1.7771
-1.1535
-3.1579
3.62
-1.3941
3.5488
-0.6738
4.5687
4.6236
5.3717
-0.9143
5.7182
4.3771
0.434
5.919
6.4663
-2.2582
6.1763
1.4277
4.3059
6.2655
5.3202
-0.4346
3.0102
4.4037
6.2512
3.3754
-1.5218
-0.6057
-1.385
-2.4168
-2.8435
-2.5825
-1.8509
0.9072
1.4577
2.2468
3.0746
3.5623
3.5623
3.0746
-1.6337
-1.5161
-2.3126
2.6469
-1.0117
-2.7672
-0.9367
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1.3268
0.9296
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3.5754
2.8223
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-6.0234
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1.7471
2.6832
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2.4379
3.0519
2.426
0.6354
1.4802
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2.8991
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2.6275
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0.1998
4.3708
0.4864
5.053
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3.0865
3.4775
6.3069
2.5236
0.4135
0.3231
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0.4251
0.8984
6.6601
-7.8788
7.2871
-6.0317
-6.5102
-1.3535
-0.145
-4.6387
1.8496
-0.2598
1.409
0.7683
1.1861
3.3909
-2.565
1.1329
0.6453
-0.1437
-2.3976
-1.6415
-0.8696
-1.3195
2.8204
2.0396
2.1265
1.467
0.8418
-2.5037
-2.9769
-0.8096
1.8716
-1.814
-1.0172
1.5388
-1.097
-1.6475
-2.3564
-1.8405
-1.9158
-2.7126
1.7362
1.1267
0.2154
-7.0053
-7.4267
-1.5836
-3.3831
-3.7659
2.2572
3.0813
-1.9608
-1.74
-3.7084
-3.9234
3.2959
2.9474
-0.107
-0.3278
0.0883
2.9328
-3.6651
4.3286
5.1094
6.0879
-1.4811
-1.2603
5.5476
4.63
4.9785
4.3057
4.5827
6.93
1.2524
1.9829
0.4017
6.8729
6.1411
5.6582
4.8203
-2.7654
-1.6918
5.7069
1.7013
7.8788
-0.8599
5.0901
6.0247
6.8283
6.4776
3.2829
2.7593
4.7908
0.1366
0.8815
-1.5446
8
8
6
6
5
5
5
6
5
8
8
6
8
8
5
5
8
5
6
8
8
5
8
5
6
6
5
5
6
5
5
5
5
5
6
5
5
56
56
83
87
92
97
99
100
102
110
110
113
119
119
123
125
126
128
129
130
135
137
139
147
148
149
150
151
154
156
164
173
175
181
183
187
193
124
126
199
206
94
104
106
220
107
119
124
241
126
130
16
133
135
263
265
139
142
146
142
155
290
291
292
296
25
165
171
176
177
345
348
38
197
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6790
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
41
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
28
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/C116H178N38O38S6/c1-50(2)32-65-112(190)152-29-16-23-76(152)106(184)147-86(51(3)4)108(186)144-69-44-193-194-45-70-101(179)140-68(43-156)99(177)143-73-48-197-195-46-71(146-111(189)89(55(9)158)149-96(174)62(25-26-85(167)168)133-82(164)39-129-93(69)171)100(178)131-53(7)91(169)127-37-80(162)126-38-81(163)132-60(20-13-27-123-115(119)120)94(172)142-72(102(180)138-64(35-79(118)161)97(175)151-90(56(10)159)114(192)154-31-15-22-75(154)105(183)130-41-84(166)135-70)47-196-198-49-74(104(182)150-88(54(8)157)110(188)136-61(21-14-28-124-116(121)122)95(173)137-63(34-78(117)160)92(170)128-40-83(165)134-65)145-109(187)87(52(5)6)148-107(185)77-24-17-30-153(77)113(191)66(139-98(176)67(42-155)141-103(73)181)33-57-36-125-59-19-12-11-18-58(57)59/h11-12,18-19,36,50-56,60-77,86-90,125,155-159H,13-17,20-35,37-49H2,1-10H3,(H2,117,160)(H2,118,161)(H,126,162)(H,127,169)(H,128,170)(H,129,171)(H,130,183)(H,131,178)(H,132,163)(H,133,164)(H,134,165)(H,135,166)(H,136,188)(H,137,173)(H,138,180)(H,139,176)(H,140,179)(H,141,181)(H,142,172)(H,143,177)(H,144,186)(H,145,187)(H,146,189)(H,147,184)(H,148,185)(H,149,174)(H,150,182)(H,151,175)(H,167,168)(H4,119,120,123)(H4,121,122,124)/t53-,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DPZQEPJSEVGFEC-FASBWAQKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-10.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2904.152204
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C116H178N38O38S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2905.27632
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)CNC5=O)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)C9CCCN9C(=O)C(NC(=O)C(NC2=O)CC(=O)N)C(C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)C(C)O)CCCNC(=N)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](C(=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)N1)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)CO)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)CCCNC(=N)N
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
2903.148849
198
27
27
0
0
0
0
0
1
1000