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8.6535
13.7057
8.6494
14.2942
11.0873
11.6758
8.3606
8.013
11.3701
11.9386
9.3518
9.806
7.069
12.7299
10.2173
6.3539
8.8306
11.0817
12.7222
9.9301
8.4163
7.7799
10.633
5.7743
11.8433
12.4124
14.4766
13.0181
12.1853
15.1907
5.381
15.189
17.3645
14.8164
4.386
14.0706
13.3682
16.9076
13.0366
7.175
11.6794
10.1795
9.0885
10.6717
9.5213
8.7874
10.1412
11.6525
10.0348
8.1104
9.6186
11.7661
12.3629
10.5688
8.2198
9.1654
8.8348
11.6963
7.7248
11.0602
10.0039
7.8267
16.4237
11.4514
6.9224
16.0595
12.6255
14.2531
7.7876
8.9314
17.1423
7.2238
14.7317
12.0255
9.7277
2.5602
8.8951
12.6655
8.9714
7.8683
8.9165
7.8189
11.4807
9.3653
12.2897
10.9807
11.9807
9.2204
8.6255
8.8706
10.3203
10.4979
10.3052
7.6729
11.5756
8.8384
11.1635
8.723
9.4131
9.6863
6.9332
9.8583
11.7104
11.1484
9.9631
9.8939
8.6782
8.0557
9.7881
12.7048
7.273
10.7772
11.7484
6.3227
10.2137
10.3924
10.661
10.9155
5.5779
10.7637
11.67
7.3277
5.6554
11.9007
9.457
9.3052
10.2746
4.6276
10.1452
11.6449
11.7632
9.2988
12.245
9.0571
8.6658
10.7403
10.6189
11.6041
8.4296
8.7025
10.9049
11.7399
8.9286
9.0393
15.2886
9.2627
8.7591
9.9492
8.5968
11.4933
7.8542
15.8771
11.6331
6.4663
6.7731
12.547
11.3353
11.2044
11.5511
6.9872
5.4826
10.896
15.4711
13.508
12.0582
4.835
4.7207
6.9851
6.1222
10.6904
11.7334
7.994
15.6535
16.0863
6.3797
6.8358
12.6702
13.2587
16.831
14.228
6.118
5.2552
6.013
14.6591
16.4312
13.5758
5.2531
15.4764
5.1094
15.4003
12.9519
16.4749
13.7814
11.1355
4.2866
7.9978
8.8377
13.6305
16.2258
14.8359
11.0856
10.6795
3.383
8.531
11.9255
16.1497
11.8755
9.2018
12.7155
8.2974
7.873
7.2485
8.8427
9.5306
7.2002
7.7681
10.6636
8.7366
12.5997
12.8561
11.0455
10.3743
12.5872
11.9159
8.1669
11.1146
9.7473
7.9612
7.1824
9.2483
8.2326
8.9704
9.4442
8.1868
11.3844
11.7724
10.2227
7.8824
9.8044
8.9322
9.0218
12.1776
6.516
6.4746
7.3504
9.5676
10.9466
11.7683
11.139
10.5285
9.2799
9.7028
8.0952
9.2864
9.4723
9.8601
12.4557
12.6353
6.4841
8.7037
6.6617
10.3039
11.0646
11.1316
10.2574
9.8082
5.2854
6.0654
11.2259
11.7761
6.1172
5.2418
5.1936
12.3394
12.9765
8.8277
10.7122
9.6637
4.8207
4.0384
4.4345
9.658
9.7617
10.6324
11.3519
12.1913
11.938
12.2693
11.1449
7.7006
9.91
9.5071
12.8559
8.5306
8.1883
9.2789
8.5515
10.2216
11.8176
7.8345
8.1877
8.1353
10.4132
8.3923
15.8456
15.1172
8.649
9.8158
9.1808
8.9034
8.3482
12.2881
7.484
12.0076
11.9236
8.423
7.4997
16.3772
12.2051
11.3991
5.8823
9.4848
12.1434
12.8821
11.9545
7.2454
5.7482
11.2789
16.9962
11.9458
9.7371
14.0093
13.2358
6.9534
11.5585
12.3329
16.6761
5.1222
4.2483
4.3191
4.3626
4.4334
5.3073
7.5214
6.1235
11.2972
10.5629
10.0837
15.8762
6.5702
13.2272
12.4988
13.7946
17.0619
16.3119
5.6542
6.4486
6.1167
4.7189
12.5783
15.9636
16.7509
14.1289
14.6179
14.9966
13.4663
5.4682
4.6738
7.9778
14.8154
9.0352
9.4089
17.7491
7.3275
14.8592
10.8947
3.9278
4.7222
8.9681
14.2496
13.6644
13.0114
16.4816
16.8264
12.3124
15.3477
14.4859
14.3241
10.4811
10.8446
14.9167
9.6776
17.8466
3.7419
2.9474
4.3847
7.9828
8.1504
12.5299
12.1664
16.7679
16.1025
15.5315
11.2711
11.6346
2
2.6103
13.3199
12.9564
9.311
8.2889
13.1862
12.1137
1.5888
2.3578
1.7679
1.5493
-1.403
-2.2116
-0.0031
0.3979
3.7359
3.3956
-0.6976
4.2422
1.8201
1.7661
-0.845
4.7537
3.8608
-0.6912
1.2355
2.7083
3.5293
2.4944
5.6133
2.2681
-0.2544
0.414
-0.1731
0.2267
4.8952
3.333
-0.4136
0.5341
-2.0597
-0.5508
5.4967
-1.087
-4.7757
6.1522
4.2819
-3.2063
-3.0377
-4.6638
0.6288
3.2034
0.3143
1.0709
3.2726
2.302
0.1646
2.9813
3.1584
1.7793
-1.549
0.1973
4.9783
2.8743
2.4537
1.2489
1.9113
0.4085
5.882
6.1043
1.6835
0.7734
0.3764
-0.8763
6.2392
-2.8094
-1.6603
7.4383
4.5059
7.728
4.638
-3.4652
-2.7245
-2.2018
-5.8258
-8.0028
0.7643
0.752
-0.4609
-0.35
2.6157
0.4023
3.2034
4.1545
4.1545
0.5076
-0.2706
0.9123
3.2699
3.2468
4.2698
0.0336
2.4638
-1.2477
4.7829
1.238
4.9956
0.2448
-0.6394
0.1947
2.1325
5.7828
3.2546
-0.8046
1.4114
1.9828
3.2164
2.2379
3.5279
-1.2735
1.9575
3.8392
0.155
0.166
3.9651
-2.2579
3.1721
-0.7626
-0.8362
4.5264
4.5842
-2.4291
3.0813
2.9862
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3.4836
-1.5484
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1.6002
3.9861
-3.3679
4.4316
1.9462
0.2487
-3.9644
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4.4806
2.1215
0.3194
1.4227
2.6063
2.7471
1.6546
3.453
2.2914
4.8835
5.4664
-0.4891
3.5039
0.8461
1.0814
1.2663
2.2181
0.6754
0.637
0.5148
0.9221
4.0022
1.4462
6.3339
-0.0678
0.9518
-0.0539
0.6843
2.0939
5.0021
3.5004
7.3125
5.7873
7.0902
-1.7902
2.8882
-0.4636
-1.3535
-2.1062
-2.9147
3.5556
0.2577
5.5003
3.9986
-1.9219
-1.8955
-2.4189
5.9279
4.9985
5.3054
-1.4935
6.3024
-3.8665
5.2506
4.9492
-3.9213
-2.0618
-2.638
-3.1806
6.9264
6.8669
7.1279
-4.92
-3.0313
-1.6334
-4.1324
-5.4627
7.864
-6.4614
-4.874
-7.0041
0.2463
1.372
0.7682
-1.0765
-0.5462
-0.3107
-0.9679
2.3814
-0.1697
2.6665
3.4556
4.7711
4.2834
4.2834
4.7711
-0.6878
3.5727
3.9993
0.5825
0.4128
-0.2423
-1.3797
-1.8535
-1.1157
0.9171
4.2036
4.8998
3.8872
1.3642
5.4765
5.3869
4.5147
2.6318
-0.1807
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1.7594
5.7922
6.4027
5.7734
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1.6224
1.5319
3.75
-0.4302
1.6701
2.854
3.2114
3.1611
4.3584
-0.4477
3.4945
4.3687
4.4357
3.7487
2.6254
2.7891
-0.3494
-0.2254
4.9978
5.046
4.1705
2.0154
-1.4601
3.3816
-0.4059
-2.9194
4.0727
3.6766
2.8944
-1.1649
-2.0356
-1.9318
-1.7816
-1.5283
-0.6888
1.242
1.6457
5.3172
3.8824
4.5701
-3.4741
4.1043
2.3418
1.8541
2.9611
-4.4403
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4.6545
3.9097
2.7546
-0.3739
2.2952
1.9269
2.2505
3.5408
3.7332
5.2582
6.0054
2.838
1.0638
1.34
-0.8354
-0.0428
3.7507
2.9953
0.1588
1.3205
-0.1107
1.058
6.2209
0.2048
0.1537
0.6688
5.8885
2.0064
6.8216
1.4456
0.3992
2.1191
1.3166
1.5088
0.9956
-0.421
-0.6098
-0.811
2.5663
2.4954
1.6215
1.0858
0.2119
0.2827
5.3133
2.8804
7.44
7.9193
7.1851
-2.3688
-1.9138
-1.834
-1.5104
-3.5745
2.9802
3.8945
-2.4275
-2.3631
6.1203
3.6875
6.8574
-2.826
-2.9501
6.208
-3.3107
6.007
-0.2017
-0.9879
-1.0523
-1.0702
6.0969
8.0495
7.0428
4.6334
8.3393
4.0312
-4.4925
-2.5674
-2.503
-3.7868
6.8925
7.5455
6.9603
6.3021
7.0207
-2.9156
7.4779
7.6397
6.778
-4.782
-5.4913
1.0912
-2.1066
-2.4495
-1.1278
-1.1923
6.1167
-3.8426
-4.6219
-5.6007
-4.8914
7.9112
8.4822
7.8168
-6.3234
-7.0327
-1.9362
-2.8198
-7.1421
-6.4328
-6.2855
-5.9561
-8.3393
-8.2856
8
8
6
6
6
5
6
5
5
5
6
5
6
8
8
6
5
8
8
8
5
8
8
6
8
5
6
5
5
5
5
5
8
8
5
8
8
5
5
5
8
8
5
6
5
5
5
53
53
79
83
84
89
91
93
98
102
103
109
111
112
112
114
116
118
118
124
126
127
133
134
137
140
141
143
152
153
154
157
160
160
162
168
169
173
176
178
181
182
186
188
190
194
197
121
124
210
217
218
96
226
99
238
106
247
117
259
118
121
123
120
124
127
133
132
137
138
146
138
302
303
151
318
156
161
165
168
169
170
181
182
185
183
353
187
187
198
365
200
201
204
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6940
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
45
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
35
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C131H204N36O36S6/c1-16-64(9)100-125(198)140-52-96(174)145-87-57-205-204-56-86-107(180)139-51-95(173)144-79(40-41-97(175)176)110(183)152-84(54-169)116(189)156-90-60-208-206-58-88(155-117(190)85(55-170)153-118(87)191)119(192)148-76(31-22-24-42-132)109(182)150-82(49-94(134)172)113(186)146-77(32-23-25-43-133)111(184)160-99(63(7)8)127(200)159-89(120(193)149-80(47-71-36-38-73(171)39-37-71)112(185)147-78(33-26-44-137-131(135)136)108(181)142-70(15)106(179)164-102(66(11)18-3)129(202)166-45-27-34-92(166)123(196)157-86)59-207-209-61-91(122(195)163-101(65(10)17-2)128(201)154-83(53-168)115(188)143-68(13)104(177)141-69(14)105(178)162-100)158-124(197)93-35-28-46-167(93)130(203)103(67(12)19-4)165-114(187)81(151-126(199)98(62(5)6)161-121(90)194)48-72-50-138-75-30-21-20-29-74(72)75/h20-21,29-30,36-39,50,62-70,76-93,98-103,138,168-171H,16-19,22-28,31-35,40-49,51-61,132-133H2,1-15H3,(H2,134,172)(H,139,180)(H,140,198)(H,141,177)(H,142,181)(H,143,188)(H,144,173)(H,145,174)(H,146,186)(H,147,185)(H,148,192)(H,149,193)(H,150,182)(H,151,199)(H,152,183)(H,153,191)(H,154,201)(H,155,190)(H,156,189)(H,157,196)(H,158,197)(H,159,200)(H,160,184)(H,161,194)(H,162,178)(H,163,195)(H,164,179)(H,165,187)(H,175,176)(H4,135,136,137)/t64-,65-,66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,98-,99-,100-,101-,102-,103-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
GKMYQVYOZWLZEC-SOLBYISXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3050.359678
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C131H204N36O36S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3051.63106
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)C)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)C)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[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)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)C)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1270
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3049.356323
209
31
31
0
0
0
0
0
1
1000