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3.9771
17.8615
16.3628
5.8633
15.4342
5.8646
13.6081
14.0342
17.0824
14.4848
7.5074
11.4962
11.206
15.8502
6.206
11.8002
9.2421
13.9826
11.9992
18.7883
7.4788
6.0431
12.7616
10.1606
13.3799
10.124
12.7157
9.8394
12.9336
8.526
15.9688
16.6785
15.6742
16.8364
17.4318
16.4832
16.1742
15.9511
15.1742
15.9868
15.7933
15.9154
16.9505
14.6503
2.8479
2
2.2298
3.2204
14.4299
15.7247
17.4785
16.3906
4.55
4.8807
3.0334
18.47
14.2196
4.4472
17.1032
15.5907
18.708
4.1625
3.4501
17.3696
16.0775
15.7225
16.2189
3.5988
17.226
17.3169
19.1922
13.9886
14.9611
19.6682
13.7757
3.0166
2.8863
15.258
5.1063
16.8177
20.1523
17.062
14.9318
4.0323
2.6017
20.3903
6.1941
13.5733
17.9829
15.0652
15.0725
7.1767
6.8083
12.6015
18.7809
12.4338
13.079
13.5022
16.8778
7.5782
16.4594
6.9759
13.0124
13.1714
10.391
12.1187
8.4086
12.5585
8.4838
17.1359
11.3286
10.2234
10.803
14.2018
14.4237
12.5953
15.0836
13.8234
7.7385
10.1511
10.2393
13.0637
6.3736
18.1119
10.4818
12.9367
6.7885
7.3112
13.77
9.8299
13.5678
12.8354
8.4164
10.8939
12.8824
11.8315
8.5841
9.1864
10.7263
12.7166
11.9091
7.8141
11.7244
13.2095
9.5087
11.4962
12.7012
13.0599
11.3363
6.8765
12.7599
12.833
10.3441
11.9404
9.956
11.5523
10.5601
16.8058
16.2316
17.0968
14.9866
17.3431
16.492
17.8264
17.9198
16.7932
17.0496
16.7807
16.1094
16.4978
15.239
14.5678
16.4655
16.823
17.5259
2.1484
1.7338
1.4152
1.6148
2.2438
3.1046
3.814
14.62
16.3931
16.3135
16.5847
4.3686
13.8898
13.6453
4.3858
5.0441
16.501
14.1553
4.4472
3.6038
3.7996
17.4959
17.9766
15.4887
15.8834
16.6663
17.2433
17.8147
15.1573
16.4057
15.649
3.3301
6.2675
17.846
17.2933
17.4917
17.9261
19.0446
15.8434
19.8157
13.0258
2.4579
2.7479
3.5753
3.3984
2.5368
2.3742
14.788
20.6001
17.9056
4.591
4.301
3.4736
2.555
1.9834
2.6483
20.9856
13.6082
13.8649
18.5538
5.7496
15.0063
14.795
14.0855
7.7886
7.1842
14.1922
6.39
17.6996
14.1607
18.4073
19.2757
19.1545
13.2064
14.7065
13.4216
13.0649
13.6598
7.8915
7.1057
7.0454
17.0509
13.271
18.6767
12.9664
9.6729
11.0189
7.877
16.6133
17.3738
10.9379
16.2817
10.8433
10.3347
10.688
14.3126
5.6247
14.1266
14.3951
13.1588
12.3367
12.0318
11.9937
14.2935
14.2276
13.3532
9.0486
7.4456
8.2258
9.7583
9.6105
12.8521
13.5472
5.7536
6.2622
14.3667
11.9837
13.8451
10.8746
11.0224
12.1445
9.4371
9.2893
13.3727
11.5218
19.3935
18.6026
7.0015
7.9391
10.097
12.4574
6.1701
5.4541
8.8908
9.168
12.1643
10.7699
13.0155
10.2279
10.6223
12.1452
12.0514
11.3057
11.7668
7.5009
8.2866
11.7551
11.1199
11.8919
11.9736
11.1006
12.7453
12.4448
13.5448
9.6848
12.1012
9.4352
10.4487
12.1638
13.3578
12.4011
8.1218
9.9696
12.5555
5.5253
9.3408
11.9268
10.3194
1.7034
-1.1972
6.5507
-1.2518
1.5617
7.1888
0.6169
1.6342
-0.4407
2.9691
4.5348
5.5893
-1.3676
4.6384
2.9505
3.354
7.5642
4.5268
7.1678
0.8024
4.611
-2.3077
2.5499
0.9964
4.8963
4.9268
-1.5186
7.6612
0.5618
-3.9612
6.1456
-1.7415
-0.6746
0.8875
-0.3749
3.9409
-2.1105
1.4144
-2.7681
3.188
4.2313
3.5932
-1.5446
0.3727
0.0549
1.6788
-0.6698
0.3009
1.9307
0.9541
3.3028
-0.3415
2.0082
5.2682
3.1217
5.0126
2.5044
-0.8693
5.9296
2.8975
6.6401
2.2643
-2.8332
0.4315
4.5216
6.3713
-0.2956
4.6364
-2.3266
-1.651
-1.2377
1.5641
-0.8031
2.317
-2.0204
0.8096
-5.8058
-0.9643
2.2596
0.1493
-7.5078
-0.4756
-6.3787
0.0802
-0.6213
1.343
0.8339
0.0331
1.9307
2.8818
0.7418
2.8818
0.5228
1.1557
-0.1352
0.7092
1.9861
3.9548
3.4359
2.4688
2.3867
2.0121
-0.5349
1.5585
-1.2809
3.6336
2.6898
4.9374
1.6293
2.9898
1.7887
2.479
-0.7119
2.6005
6.2508
1.7135
-1.0772
-2.2306
5.7341
6.6356
7.0768
6.4236
5.3985
0.9375
1.9746
3.6607
2.8801
1.9117
0.8123
2.5394
-1.0042
6.5815
4.1619
1.217
3.2287
6.2867
7.978
7.0016
2.1883
1.5607
1.8207
3.6185
-1.1142
-1.9868
1.3752
6.2604
3.188
3.0159
4.1739
6.7748
-2.6478
1.3216
6.8984
0.4524
5.2745
4.9895
-1.704
5.8552
6.6836
-0.0019
-2.9785
-0.9991
-0.2841
5.5075
6.8411
-2.4018
-1.2723
-1.277
5.8984
-0.8812
-0.9458
-1.6658
-3.1601
-1.5758
1.3984
3.6505
-0.0666
-4.1038
1.2164
-1.3537
3.3028
-1.174
-4.8621
-1.0823
1.0189
1.9692
2.8977
-1.8105
2.5499
0.9834
2.6073
3.8835
0.5922
-1.5809
0.3453
0.4675
-0.822
-6.5641
4.5216
0.3708
-0.6581
-0.4541
0.693
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-0.2778
-0.5788
-1.251
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-2.1726
-2.2973
-0.0682
-1.051
-1.0789
0.8433
1.1912
1.3495
-0.445
0.4156
1.3938
2.1829
3.0107
3.4984
1.0341
3.4984
3.0107
1.1749
0.1025
0.4783
4.4376
3.9959
3.23
2.3897
1.8489
1.7776
2.2074
2.6022
-0.6086
-0.729
-0.6921
2.3403
3.5148
2.7561
1.1717
1.621
2.6266
2.626
4.864
6.5196
1.2014
-1.6842
-0.9509
-2.0365
-2.8194
-2.4247
-0.4702
3.7399
5.0992
7.2268
6.8797
6.518
2.9745
6.4173
7.04
4.8036
5.5138
0.3353
-1.3351
3.4822
2.3118
1.081
0.2536
0.5435
2.8889
3.0515
2.1899
-0.2959
0.7882
3.1243
7.7092
8.5367
8.2467
7.6198
6.9549
6.3833
2.3616
2.4397
1.2736
3.8602
5.3204
-1.7314
-0.5561
3.2931
1.4756
1.9952
7.2396
7.0003
2.2047
4.8285
2.5211
2.6423
3.5107
4.5284
-3.4122
7.2916
6.155
-1.8125
7.4335
7.2999
0.0182
0.2666
4.426
4.8526
-1.1189
5.4004
4.126
-1.126
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-0.8567
6.9304
-0.7408
6.8373
7.451
-3.011
-2.115
4.852
-1.8211
-0.6576
6.157
6.4619
5.6398
-1.7376
-1.35
-0.4756
-0.5416
-2.2401
-2.2123
-2.0491
-2.6804
-3.4636
1.9812
1.0103
3.6543
3.0406
5.402
-0.9335
-1.8423
-4.5835
-3.8003
0.9083
-4.3824
-5.1656
-1.9096
1.1685
-0.6682
-1.3946
1.9213
1.5736
3.1933
-2.2619
-2.6273
-1.8269
0.4445
1.1919
0.9759
-5.9208
-1.4659
1.6484
4.4948
0.8328
-0.9775
-1.4386
-2.1844
-0.1898
-0.0562
1.0868
0.6053
4.0443
4.9173
4.999
-3.2196
-0.7364
-0.2718
4.8425
0.0671
-7.978
-7.6228
0.1021
0.096
-0.7932
-6.8488
-0.0847
-1.1737
0.2705
-1.5777
-2.6667
-2.8687
8
8
6
6
5
6
5
5
8
8
5
8
8
8
5
5
8
8
5
5
8
5
6
6
6
5
6
5
6
5
5
5
5
6
5
6
6
6
6
6
8
8
8
8
8
8
55
55
84
86
91
98
102
103
104
104
107
109
109
114
115
119
124
127
128
131
134
135
142
146
149
151
154
156
157
158
162
166
167
179
184
186
187
188
192
193
202
202
206
207
208
209
112
114
211
214
96
229
110
105
109
112
111
114
124
127
121
257
134
139
269
276
139
278
21
296
302
306
163
25
27
314
172
173
324
349
352
190
358
39
41
196
206
207
208
209
210
210
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7300
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
27
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C58B1630600000000000005801F400001E04100800000D3CE5DE06BFC8F3C99200A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BF9FC28E80000000000200000000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C127H186N36O41S6/c1-56(2)38-73-123(201)161-35-20-29-84(161)115(193)154-95(57(3)4)117(195)148-76-50-205-206-51-77-111(189)157-100(62(10)167)122(200)152-80-54-209-207-52-78(151-121(199)99(61(9)166)156-106(184)69(31-32-93(176)177)139-89(172)47-137-104(76)182)108(186)143-70(39-64-22-13-12-14-23-64)102(180)135-45-88(171)134-46-92(175)153-97(59(7)164)119(197)150-79(109(187)145-72(42-87(129)170)107(185)159-101(63(11)168)126(204)163-37-18-27-82(163)113(191)138-49-91(174)141-77)53-208-210-55-81(112(190)158-98(60(8)165)120(198)142-68(26-17-33-132-127(130)131)105(183)144-71(41-86(128)169)103(181)136-48-90(173)140-73)149-118(196)96(58(5)6)155-116(194)85-30-21-36-162(85)124(202)74(40-65-44-133-67-25-16-15-24-66(65)67)147-114(192)83-28-19-34-160(83)125(203)75(43-94(178)179)146-110(80)188/h12-16,22-25,44,56-63,68-85,95-101,133,164-168H,17-21,26-43,45-55H2,1-11H3,(H2,128,169)(H2,129,170)(H,134,171)(H,135,180)(H,136,181)(H,137,182)(H,138,191)(H,139,172)(H,140,173)(H,141,174)(H,142,198)(H,143,186)(H,144,183)(H,145,187)(H,146,188)(H,147,192)(H,148,195)(H,149,196)(H,150,197)(H,151,199)(H,152,200)(H,153,175)(H,154,193)(H,155,194)(H,156,184)(H,157,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t59-,60-,61-,62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+,101+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FGHWTXMNNRWBCE-PEYIALSASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-8.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3064.1934
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C127H186N36O41S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3065.44234
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)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C7CCCN7C(=O)C(NC5=O)CC(=O)O)CC8=CNC9=CC=CC=C98)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)CC1=CC=CC=C1)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)C(C)O)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)CC6=CC=CC=C6)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)N7CCC[C@H]7C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)C(C)C)CC9=CNC1=CC=CC=C19)CC(=O)O)[C@@H](C)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=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)O
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
3063.190046
210
30
30
0
0
0
0
0
1
1000