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354
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2
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41
190
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372
1
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81
198
201
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1
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1
5
255
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13.9151
13.3214
9.4117
9.4075
9.7157
10.6953
12.2042
14.7677
12.6014
13.1706
14.1022
11.8398
13.4803
10.1661
10.11
9.3452
13.2108
11.442
10.9755
13.4943
8.7712
9.271
6.8591
9.912
10.5641
9.0369
12.9117
7.8687
15.4421
9.7336
7.2256
15.3558
16.5796
8.5882
9.048
18.7486
8.5706
8.2573
15.475
5.7654
7.377
9.0203
10.7537
2.9975
3.1207
16.3312
12.6311
12.3068
13.682
12.1718
12.2096
11.8184
12.4545
10.2794
11.3269
11.4298
10.793
12.5242
12.4107
9.8466
11.3148
8.8756
10.8994
9.5456
13.1302
11.5912
7.6428
10.3768
14.045
15.3089
8.5447
8.6849
9.9235
9.5929
15.148
17.1962
6.5605
7.4087
9.368
15.6986
11.831
14.2185
13.0587
13.9132
13.0813
14.7903
13.9584
14.8129
12.6912
12.6521
12.1326
12.6129
12.0935
11.9625
12.3093
12.3913
11.663
13.1689
11.8631
11.4985
13.0133
10.1234
9.0893
12.498
10.4857
9.4153
12.2388
11.1147
13.0479
12.5214
12.7388
10.6164
11.7388
10.4445
9.9785
11.1506
10.1476
12.3338
12.4685
11.2561
10.6781
13.5151
11.0785
10.9718
13.3297
12.5065
9.7295
8.2325
10.8899
8.8059
7.2714
7.3608
8.3741
10.2093
11.6775
14.2005
13.3201
11.6461
9.6287
9.692
8.6761
8.0121
10.6205
7.811
11.5609
10.7212
12.614
10.7225
10.5462
12.483
9.4812
10.7647
11.635
13.7214
10.0369
12.6089
12.5313
7.7405
9.4363
13.3703
14.7152
10.8906
8.5015
11.8127
14.5048
13.7627
10.2151
8.0968
10.0634
9.4606
9.4239
9.3997
14.7555
7.71
16.3026
9.5172
9.6867
17.0843
9.7974
7.5093
18.055
8.7463
6.1131
18.3319
5.1156
16.3915
6.4291
11.0113
10.3477
7.7247
4.5553
16.5033
8.7044
7.061
10.9414
12.8247
3.5578
13.19
6.0814
15.5494
13.2248
14.6185
14.1788
12.5663
2
12.4684
12.8825
15.4031
14.9891
13.5707
14.3676
15.0381
15.4209
11.7031
12.2182
15.3115
11.552
13.1359
13.1179
11.6488
11.6668
13.0968
13.0787
12.6373
12.7039
12.1572
13.2309
12.0742
13.2654
12.1875
12.4398
13.0462
12.4008
12.9168
13.6257
9.6641
8.8842
8.5005
10.6243
11.0925
8.8196
9.5763
11.5512
11.4703
13.3579
13.6143
14.1987
11.6767
13.3453
12.674
10.6385
11.8036
11.1324
10.8954
11.0772
9.6587
9.6872
13.0885
10.7241
10.0585
13.1437
11.2817
14.1178
13.4764
12.985
9.4016
13.8636
9.3524
10.8508
11.903
9.0211
10.5718
10.3106
9.2981
7.0978
6.662
6.7409
7.2923
8.1861
8.9435
9.6617
11.6996
12.2971
11.6554
9.9187
10.757
10.8729
13.8956
13.9401
13.3142
12.7001
14.7403
14.5053
8.3892
7.52
8.0613
8.5956
9.2908
7.635
10.2728
12.854
8.9808
10.7857
10.5395
10.3139
13.7481
11.6625
7.0232
10.193
11.3814
12.2008
11.8886
10.6172
9.9226
13.1188
13.7602
13.1806
7.312
8.343
8.8533
10.0445
10.1425
13.8661
15.5598
10.397
11.8907
9.9752
14.5456
13.1589
13.7963
9.2164
15.0609
9.0834
8.7706
8.2476
8.7212
8.9465
10.037
8.8544
9.0144
7.0911
7.5141
9.509
9.2872
17.6966
9.047
18.6568
8.1263
8.64
15.7635
14.7758
17.7644
6.1544
5.8062
17.7362
18.5037
18.9277
4.5496
5.2664
19.3504
11.5566
11.3966
7.9876
9.89
6.892
5.1213
4.4044
17.098
16.7792
7.8202
9.1721
7.6684
15.1676
13.3094
11.7303
13.5766
5.9569
5.474
6.2058
6.9656
14.0055
14.5492
14.2713
14.7918
14.0863
13.051
12.1797
12.0817
14.5866
1.9559
1.3816
2.0441
-0.6081
-1.4128
0.4089
0.5879
3.503
3.7037
-6.9471
-5.3887
-1.4344
-0.7659
-0.3682
-1.8712
0.0556
-2.187
-1.8775
-1.4463
1.7643
3.0494
-2.0249
0.9334
-0.7821
-6.2755
-3.5472
-7.2332
3.0623
2.8862
-6.3562
-0.917
-3.7374
2.7777
0.0759
-5.1824
-2.7091
1.4814
2.2293
-0.6449
2.7508
3.1022
0.0628
5.3456
7.4439
6.8966
7.1874
5.1631
3.4354
3.6627
3.6279
-5.7774
-4.9414
-4.0062
-0.4066
-0.7715
0.069
-0.8656
-0.9826
2.0235
-1.0153
0.5993
1.1221
-0.5512
-3.4833
-4.8428
2.0926
-0.109
4.3492
-5.6742
-2.2844
1.9784
-4.2442
-1.6364
0.9081
0.3576
1.6943
1.2738
-6.902
-0.1309
2.7545
4.7983
5.1998
2.0502
5.4609
4.3208
-6.4276
-5.9082
-7.4274
-6.3885
-7.9077
-7.3882
-4.8607
-3.1291
-2.2746
-1.3975
-0.543
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0.2427
-1.9493
-2.2159
1.4357
-2.5035
2.0235
0.4203
2.9745
-0.9852
2.9745
-0.9351
-0.6724
-1.014
-1.8685
1.2838
0.9526
2.0668
-2.7162
0.3084
2.09
-1.0249
1.4608
0.7776
-0.4157
-4.1154
3.072
-0.799
-4.5019
-5.534
-5.7493
-3.5995
-2.6806
0.9692
2.4608
3.7264
-0.2677
-5.3684
-1.7906
-0.1908
-5.6527
-3.2406
4.7168
2.0747
3.4997
-6.6474
2.0364
5.1038
0.0581
5.3218
-7.0565
-2.3292
2.897
6.0958
-5.4314
-1.3183
0.2315
-4.9425
-2.4411
6.3139
-0.1427
6.7009
-3.389
-5.8622
1.9013
-0.415
1.8062
0.9415
0.7663
2.5542
-5.9822
1.4589
-1.7482
1.1115
1.4263
-1.1246
1.5671
2.4385
-1.3652
1.7664
3.6488
-2.3261
3.5777
0.4628
4.5976
4.6525
5.4005
5.7471
4.406
1.4566
5.9478
6.4951
6.2052
5.3491
4.3348
6.28
6.2944
3.0391
4.4326
3.4043
6.4292
7.0618
5.0919
-7.3336
-8.0146
-6.4823
-5.8012
-8.3915
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0.9361
-1.5858
1.4866
2.2757
0.2443
0.5153
3.1034
3.5911
-1.6049
3.5911
3.1034
-1.5791
-0.3984
-1.4872
-2.2838
0.9585
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0.6251
2.6757
0.454
0.9272
1.3557
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1.776
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3.6042
2.8512
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-3.8902
2.712
0.4293
2.4667
3.0808
2.4549
0.6643
1.509
0.3013
0.1862
-1.7101
-2.4053
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-0.683
-6.4283
2.928
-0.3649
-7.2642
2.6564
0.2287
4.3997
-6.29
-2.3071
5.0819
-7.6222
-7.3101
-6.4907
3.1154
3.5064
-2.4748
-2.948
6.3358
-0.8702
-1.4646
0.4424
0.352
2.5524
-5.3146
-2.5361
6.689
7.3159
-7.8499
-4.6098
-6.0028
-6.4813
1.8785
-1.0682
1.215
1.4378
0.7971
3.4198
1.1618
0.6741
2.8493
2.0685
1.4959
0.8707
2.1554
1.9004
-1.7142
1.5677
-1.5143
1.7651
1.1556
-6.9764
-7.3978
0.1171
2.286
3.1101
-2.4978
-2.9218
-2.1543
3.3247
2.9763
-0.794
4.3574
5.1382
2.9616
6.1168
5.5765
4.6589
5.0073
1.2813
2.0118
4.3346
4.6116
6.6196
1.7302
5.7357
4.8492
5.7954
6.9018
6.17
5.687
7.9077
3.3118
2.7882
5.8162
6.5217
7.0423
7.4484
7.5464
6.6751
4.8197
5.7104
5.0478
4.4735
8
8
3
3
5
6
5
6
6
6
6
5
5
5
5
6
8
8
6
8
8
5
5
8
5
8
8
5
5
8
6
5
5
6
6
5
5
6
5
5
65
65
83
84
93
96
97
98
102
107
110
112
119
123
127
128
138
138
143
145
145
148
149
150
151
152
156
160
161
162
169
170
177
178
181
183
189
190
194
196
147
150
7
8
92
227
99
11
236
243
248
117
125
129
130
271
145
147
300
150
152
24
155
156
305
162
164
166
324
164
331
334
182
345
36
185
364
365
41
198
0
Compound
Canonicalized
5
2011.09.13
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
48
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
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C58B1030600000000000005801F000001E04100800000D3CE5DE06BFC8F3C99600A80335F77C0082802131022009D9A1B864998B70FEC0D9B19460086EB602D9C807BDDFC28E8000000000020000000000000004A040000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C123H187N35O41S6/c1-54(2)36-69-118(194)156-33-20-26-80(156)110(186)149-91(56(5)6)113(189)143-73-48-200-201-49-74-104(180)140-72(47-160)103(179)142-75-50-202-204-52-77(146-117(193)95(60(11)163)151-100(176)66(28-29-89(172)199-13)133-85(168)43-130-98(73)174)107(183)148-90(55(3)4)112(188)132-41-84(167)128-42-88(171)147-93(58(9)161)115(191)145-76(105(181)138-68(39-83(125)166)101(177)153-96(61(12)164)120(196)158-35-19-25-79(158)109(185)131-45-87(170)135-74)51-203-205-53-78(144-114(190)92(57(7)8)150-111(187)81-27-21-34-157(81)119(195)70(139-102(178)71(46-159)141-106(75)182)37-62-40-127-64-23-15-14-22-63(62)64)108(184)152-94(59(10)162)116(192)136-65(99(175)137-67(38-82(124)165)97(173)129-44-86(169)134-69)24-18-32-126-121-154-122(197)30-16-17-31-123(122,198)155-121/h14-15,22-23,40,54-61,65-81,90-96,127,159-164,197-198H,16-21,24-39,41-53H2,1-13H3,(H2,124,165)(H2,125,166)(H,128,167)(H,129,173)(H,130,174)(H,131,185)(H,132,188)(H,133,168)(H,134,169)(H,135,170)(H,136,192)(H,137,175)(H,138,181)(H,139,178)(H,140,180)(H,141,182)(H,142,179)(H,143,189)(H,144,190)(H,145,191)(H,146,193)(H,147,171)(H,148,183)(H,149,186)(H,150,187)(H,151,176)(H,152,184)(H,153,177)(H2,126,154,155)/t58-,59-,60-,61-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+,92+,93+,94+,95+,96+,122?,123?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
SHRIVTAAUJFUHB-KHBRAYIWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-8.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3003.198151
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C123H187N35O41S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3004.40078
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)NCC(=O)N1)CC(=O)N)CCCNC6=NC7(CCCCC7(N6)O)O)C(C)O)NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC5=O)CO)CC9=CNC1=CC=CC=C19)C(C)C)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=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)OC)C(C)O)CO)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)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)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)OC)[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)CCCNC1=NC2(CCCCC2(N1)O)O)[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
3002.194797
205
30
28
2
0
0
0
0
1
1000