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397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
9.3858
31.9826
8.4455
32.2628
26.5441
26.5092
16.1421
12.9987
25.5193
29.4078
19.3492
11.8318
20.1053
29.3511
22.5848
14.7814
14.579
16.2104
25.8135
17.8318
27.9402
5.5014
9.8335
26.0458
6.6149
11.7405
27.2513
32.6554
19.3698
6.6354
25.4883
20.9494
30.3628
9.7958
26.3293
31.3608
25.4917
29.9124
24.1001
25.4726
27.0751
2.3938
14.5303
20.0534
15.7401
15.3076
26.5885
18.3942
12.2937
21.7836
29.812
21.5198
13.1724
29.7388
16.5953
24.6501
16.0602
11.8619
28.4724
6.962
26.8663
19.0346
6.622
8.3482
27.5114
31.1406
9.3135
31.0611
22.0631
12.7815
27.9303
6.173
13.2965
28.1495
25.1126
23.4229
18.2673
4.5877
5.9846
8.7724
23.1402
14.2932
14.2542
15.7929
15.158
17.3593
27.3975
16.33
28.2066
17.4668
26.8975
27.8975
13.2882
23.4688
25.0801
23.5267
16.6595
28.6891
18.3815
24.4202
11.3111
19.4334
22.6911
16.767
20.4757
30.7459
10.3413
12.2346
24.4782
20.6865
20.0553
14.1234
31.4738
14.0405
30.2264
18.3154
20.3803
22.5644
23.6083
13.136
15.0864
23.4033
13.9576
19.4028
21.0517
13.0531
17.0436
24.1484
23.1982
29.2835
14.9264
19.0966
20.7455
7.5217
13.339
25.6887
17.0653
19.768
6.6155
26.7227
18.0355
28.8612
32.3095
13.4599
17.4277
26.6153
32.1218
28.1175
6.5014
9.3436
10.522
20.0397
6.9749
27.2423
27.2608
27.0457
8.3234
7.5348
12.6607
8.7524
27.7971
31.7032
7.6264
7.5538
6.3397
20.1658
7.7583
21.0497
27.2234
26.2861
23.0789
6.6569
7.8989
30.2073
30.1507
7.1671
5.3532
10.4871
22.7907
11.8228
26.5106
26.5484
29.1533
26.3481
29.1574
11.4645
31.1571
24.0958
4.718
5.0019
23.4758
21.8173
10.4768
26.1279
25.0368
27.1406
21.7362
3.7316
4.0155
10.1184
14.8812
16.5482
3.3803
21.6556
5.5818
25.7735
20.0072
9.1307
22.4785
16.5864
22.3979
23.2208
14.0757
14.0923
13.6413
16.2921
16.2141
15.6697
14.8673
17.0159
27.3975
28.5166
28.773
17.9673
26.9623
26.2911
28.504
27.8327
23.9357
22.9727
16.3861
16.0641
18.3205
18.131
18.9487
18.632
12.0936
24.5982
25.036
11.0088
21.8976
23.0317
22.173
22.3505
16.1506
16.8337
17.3834
30.3115
20.0955
31.1699
9.8451
10.5819
25.0971
24.5141
23.8592
21.1762
20.0673
13.5249
21.5108
12.9426
32.0836
30.8945
14.6584
18.5912
18.368
23.8016
12.5186
12.973
22.7965
14.5755
13.9062
13.3397
29.1859
16.4601
18.9865
21.6578
24.706
15.8918
13.671
13.0017
12.4352
16.5115
22.5914
23.7349
24.6104
24.5619
23.0711
23.8051
28.9301
29.8458
18.4905
21.1618
6.9893
7.8207
12.9157
16.5218
19.5781
5.773
27.5641
32.8258
31.69
14.053
13.7408
11.4994
18.0056
17.6524
16.8498
26.109
27.233
27.8933
32.9419
27.8996
6.3642
26.2538
18.9296
8.7273
19.7043
16.2239
6.3549
6.0077
26.6298
27.0412
26.9361
7.7269
9.3085
8.579
7.8169
7.4575
27.0736
31.2932
6.8797
6.1334
20.758
20.4497
7.2022
7.9318
27.8359
27.4245
26.5604
25.8083
8.8286
31.6206
23.4188
6.8089
6.0558
6.5049
7.3023
8.0678
8.4954
22.0225
30.6202
12.286
13.352
7.7232
6.9937
22.6119
11.341
25.9697
27.1305
27.0183
29.5566
29.043
11.4536
12.0731
19.448
31.7768
31.246
28.3394
4.9358
5.3957
24.9173
5.9233
21.9593
21.2137
23.9274
23.9006
23.0241
21.6752
10.4876
9.8682
13.0028
26.3323
28.5333
25.1369
22.0019
3.3378
3.7976
10.1076
10.727
23.6156
16.259
25.7866
21.0557
21.3973
26.3533
25.5538
25.1938
31.9496
18.2124
9.1415
8.5221
23.0784
22.7368
16.8206
17.1925
21.798
22.1396
4.2212
4.338
2
5.618
8.16
9.1625
23.8207
23.4791
15.7638
23.6504
22.5801
-1.9366
4.1712
-1.4814
2.4537
-6.3954
-7.4363
-5.1522
-4.3784
13.7345
10.9093
-5.5932
-1.4059
15.1302
6.9971
-5.6966
-0.2881
14.2814
0.8302
-5.4611
0.5153
4.094
1.2642
11.3251
-2.247
-4.2149
13.8326
1.6063
-3.0106
1.478
6.7391
-1.6234
0.9954
0.4617
-8.8128
4.7261
-7.1311
3.2101
-7.8825
1.147
-11.2808
0.9722
4.8193
-11.7868
-12.6563
-12.8818
-3.9559
11.9682
-4.4907
-3.1014
13.9277
8.8846
-4.6999
-1.9278
5.5933
13.8368
-4.5812
-0.9473
11.7104
2.7384
-2.1796
-3.2889
-0.274
2.9984
7.8919
-0.2332
-0.7486
-6.8053
-4.3226
0.0847
15.2169
-8.4608
10.7148
-10.1314
-0.1539
0.1249
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-11.6204
11.4125
12.4366
-12.3193
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-3.114
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11.3804
-4.17
11.9682
-5.3426
12.9192
12.9192
-3.4213
13.4932
12.8361
14.4915
-5.9328
10.214
-5.7466
14.9405
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15.0409
-6.927
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7.4162
-2.3586
-2.3212
15.9388
-5.644
14.1315
-1.5675
5.8355
-0.5709
6.5135
14.101
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-0.1444
-1.2405
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0.4257
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0.8521
-0.6883
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-6.6147
4.6566
13.3437
-7.7588
-8.2891
-0.9938
12.6306
-4.4689
0.3115
-8.5
-0.4742
-4.3204
-0.4638
3.7046
0.7141
13.6232
1.2435
-5.3564
-1.016
1.7593
1.2623
9.3194
10.5999
-0.1192
4.7025
2.2429
-1.244
-2.263
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-3.8228
14.2243
10.1259
0.7683
-2.7051
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6.3436
5.4748
0.8728
10.0171
0.0004
3.2427
-1.0204
0.1336
-5.8461
-7.0533
-5.839
-0.5156
10.8236
5.3109
-8.0902
1.0912
-9.2057
-8.4777
-9.5185
-0.3172
3.7263
-7.2268
-10.1393
-6.1521
0.147
6.0833
4.3747
1.8196
1.3203
-10.2957
0.0674
-10.3808
-0.0256
-11.46
5.9194
4.2108
-11.2293
-10.8504
-11.3498
4.9832
-12.4568
11.5213
1.0025
-11.6574
-11.3857
-13.0249
-12.3491
-14.0217
-14.5898
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-3.4817
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-2.0282
-1.8307
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10.5304
11.4312
12.2204
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13.5358
13.0481
13.0481
13.5358
14.2035
14.2132
-5.3763
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-3.6882
14.3466
15.0126
-3.5415
14.5371
15.5589
15.3815
14.5228
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9.2518
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8.1529
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15.9029
16.5578
15.9748
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5.7233
5.6147
-0.5195
14.6563
13.4833
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0.4771
1.0435
0.3743
5.874
14.4419
-6.3473
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0.9035
1.47
0.8007
-0.0254
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5.166
4.3953
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13.0836
0.0132
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0.3709
0.7393
13.4425
14.1759
12.2134
1.0188
1.8214
1.4682
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-5.4096
2.9598
-1.2395
2.3397
-2.3437
-3.1928
0.3371
9.2519
0.4022
1.45
4.7086
3.0829
2.339
1.6564
-0.7158
-5.5431
10.4
10.7211
8.2115
-5.4946
-0.6722
-0.1476
5.7795
6.0595
0.689
1.424
9.7429
9.4218
3.1466
3.8292
-0.4644
-0.6253
-7.1916
-4.5896
0.6521
-5.245
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-6.4471
-7.2223
-7.6499
-6.8844
0.7034
-6.3015
15.5896
15.4597
11.0977
11.4188
1.6848
-9.5959
-8.1747
-8.466
-10.2268
0.1537
-0.9274
-10.7592
-10.2576
2.0931
-6.1331
-5.5385
-8.9266
6.6638
3.8958
-1.3818
10.1473
1.9238
1.4623
1.3948
2.2712
2.2444
0.7168
-9.6758
-10.1774
-10.6774
0.6527
0.3331
0.7444
-12.0202
6.3982
3.6303
-11.8492
-11.3476
-11.6212
-11.8982
5.026
-12.3002
-13.0204
1.2222
1.5822
0.7827
-7.3252
-12.238
-10.7658
-11.2674
-13.1814
-12.4613
-12.9232
-12.2182
-13.8652
-14.5853
11.9125
10.845
5.2981
12.9366
-12.4163
-12.8011
-14.7464
-14.0262
-13.5013
-15.9388
-15.8523
5
6
6
6
6
5
6
5
6
6
6
8
8
5
8
8
6
8
8
5
6
5
6
6
6
5
5
5
6
5
5
5
8
8
5
5
8
8
5
5
8
8
5
82
86
87
90
94
96
101
105
106
112
114
117
117
119
124
125
127
132
133
135
137
139
140
147
148
150
152
153
155
157
171
174
177
177
180
182
189
190
194
197
198
199
202
213
220
221
99
229
103
240
110
250
258
123
124
125
122
132
133
282
138
138
144
18
298
299
311
154
160
166
165
170
163
179
187
189
190
186
360
198
199
206
204
203
203
210
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7010
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
41
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
36
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C131H206N36O39S6/c1-15-65(10)100-127(203)165-103(69(14)172)128(204)153-83(55-171)116(192)161-97(62(4)5)124(200)141-68(13)104(180)138-49-94(176)143-85-57-208-207-56-84-106(182)140-50-93(175)142-76(39-40-96(178)179)109(185)151-81(53-169)114(190)155-88-60-211-209-58-86(154-115(191)82(54-170)152-117(85)193)118(194)146-73(30-21-23-41-132)108(184)150-80(52-168)113(189)145-74(31-22-24-42-133)110(186)160-99(64(8)9)126(202)158-87(59-210-212-61-89(121(197)163-100)157-123(199)91-34-27-45-167(91)130(206)102(67(12)17-3)164-112(188)78(46-70-28-19-18-20-29-70)149-125(201)98(63(6)7)162-120(88)196)119(195)147-77(47-71-35-37-72(173)38-36-71)111(187)144-75(32-25-43-137-131(135)136)107(183)148-79(48-92(134)174)105(181)139-51-95(177)159-101(66(11)16-2)129(205)166-44-26-33-90(166)122(198)156-84/h18-20,28-29,35-38,62-69,73-91,97-103,168-173H,15-17,21-27,30-34,39-61,132-133H2,1-14H3,(H2,134,174)(H,138,180)(H,139,181)(H,140,182)(H,141,200)(H,142,175)(H,143,176)(H,144,187)(H,145,189)(H,146,194)(H,147,195)(H,148,183)(H,149,201)(H,150,184)(H,151,185)(H,152,193)(H,153,204)(H,154,191)(H,155,190)(H,156,198)(H,157,199)(H,158,202)(H,159,177)(H,160,186)(H,161,192)(H,162,196)(H,163,197)(H,164,188)(H,165,203)(H,178,179)(H4,135,136,137)/t65-,66-,67+,68-,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
KNNKLNZUUUBNAO-KERYQHGTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3100.360072
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C131H206N36O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3101.64514
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=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)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)C(C)O
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](C(=O)N[C@H](C(=O)NCC(=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)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)C)C(C)C)CO)[C@@H](C)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1320
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3099.356717
212
31
31
0
0
0
0
0
1
1001