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368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
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
25.8135
16.2104
27.9402
17.8318
5.5014
9.8335
26.0458
11.4258
6.6149
19.3698
27.2513
32.6554
6.6354
25.4883
20.9494
30.3628
9.7958
26.3293
31.3608
25.4917
29.9124
24.1001
25.4726
27.0751
14.5303
2.3938
20.0534
14.8557
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
26.8663
6.962
19.0346
6.622
8.3482
31.1406
27.5114
9.3135
31.0611
22.0631
11.9306
27.9303
6.173
13.2965
28.1495
25.1126
23.4229
18.2673
4.5877
5.9846
8.7724
15.7783
23.1402
14.2932
14.2542
15.7929
15.158
27.3975
17.3593
16.33
28.2066
26.8975
27.8975
17.4668
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
24.4782
12.2346
20.6865
20.0553
31.4738
14.1234
30.2264
18.3154
20.3803
22.5644
13.5533
23.6083
13.4704
23.4033
15.0864
19.4028
21.0517
12.5659
14.292
24.1484
23.1982
29.2835
17.0436
14.9264
19.0966
20.7455
13.339
7.5217
25.6887
19.768
17.0653
26.7227
6.6155
28.8612
18.0355
32.3095
13.1131
26.6153
32.1218
28.1175
17.4277
6.5014
9.3436
10.522
20.0397
6.9749
27.2423
27.2608
27.0457
12.1565
8.3234
7.5348
8.7524
27.7971
31.7032
20.1658
7.6264
7.5538
6.3397
7.7583
21.0497
27.2234
26.2861
23.0789
20.6236
30.2073
6.6569
7.8989
30.1507
7.1671
5.3532
23.3081
10.4871
11.8228
26.5106
26.5484
29.1533
26.3481
29.1574
11.4645
31.1571
24.0958
4.718
5.0019
22.5796
23.5372
10.4768
26.1279
25.0368
27.1406
21.7362
10.1184
3.7316
4.0155
14.8812
16.5482
3.3803
21.6556
5.5818
25.7735
20.0072
16.5864
9.1307
22.4785
22.3979
15.7401
23.2208
14.0757
14.0923
13.6413
16.2921
16.2141
15.6697
14.8673
27.3975
17.0159
28.5166
28.773
26.9623
26.2911
28.504
27.8327
17.9673
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
20.2859
31.1699
9.8451
10.5819
25.0971
24.5141
23.8592
21.1762
20.0673
21.5108
32.0836
30.8945
12.9426
14.2864
18.5912
18.368
12.9551
14.1368
23.8016
12.961
22.7965
29.1859
16.4601
18.9865
21.6578
24.706
14.6455
14.8014
13.9386
12.8304
12.0051
12.3015
23.7349
24.6104
22.5914
24.5619
23.0711
23.8051
28.9301
29.8458
15.8918
16.5115
18.4905
21.1618
12.9157
6.9893
7.8207
19.5781
16.5218
27.5641
5.773
32.8258
31.69
13.7322
13.188
11.4994
27.8933
26.109
27.233
32.9419
27.8996
18.0056
17.6524
16.8498
26.2538
6.3642
8.7273
18.9296
19.4627
6.3549
26.6298
27.0412
6.0077
26.9361
16.2239
7.7269
9.3085
8.579
7.8169
19.5941
31.2932
27.0736
7.4575
6.8797
6.1334
7.2022
7.9318
27.8359
27.4245
26.5604
25.8083
8.8286
31.6206
22.7079
21.1749
20.9075
20.0724
22.0225
30.6202
11.3375
12.3836
6.8089
7.3023
6.0558
6.5049
8.0678
8.4954
7.7232
6.9937
23.9116
11.341
25.9697
27.1305
27.0183
19.448
29.5566
29.043
11.4536
12.0731
31.7768
31.246
28.3394
4.9358
5.3957
24.9173
5.9233
24.1407
23.6792
22.9337
23.0044
22.128
22.1548
10.4876
9.8682
13.0028
26.3323
28.5333
25.1369
22.0019
10.1076
10.727
3.3378
3.7976
16.259
23.6156
25.7866
21.0557
21.3973
26.3533
25.5538
25.1938
31.9496
18.2124
16.8206
17.1925
9.1415
8.5221
23.0784
22.7368
21.798
22.1396
4.2212
4.338
2
5.618
8.16
9.1625
23.8207
23.4791
15.2536
16.3267
23.6504
22.5801
-1.9366
4.1712
-1.4814
2.4537
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-7.4363
-5.1522
-4.3784
13.7345
10.9093
-5.5932
-1.4059
15.1302
6.9971
-5.6966
-0.2881
14.2814
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0.8302
4.094
0.5153
1.2642
11.3251
-2.247
13.2134
-4.2149
1.478
1.6063
-3.0106
6.7391
-1.6234
0.9954
0.4617
-8.8128
4.7261
-7.1311
3.2101
-7.8825
1.147
-11.2808
0.9722
-11.7868
4.8193
-12.6563
-12.4152
-3.9559
11.9682
-4.4907
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13.9277
8.8846
-4.6999
-1.9278
5.5933
13.8368
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-0.9473
11.7104
2.7384
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2.9984
7.8919
-0.7486
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0.0847
14.8703
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10.7148
-10.1314
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11.4125
12.4366
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11.9682
12.9192
12.9192
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13.4932
12.8361
14.4915
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10.214
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14.9405
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15.0409
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7.4162
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15.9388
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14.1315
5.8355
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6.5135
14.101
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0.2507
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0.6772
0.8208
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4.6566
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13.3437
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12.6306
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-8.5
0.3115
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3.7046
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0.7141
13.6047
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-1.016
1.7593
1.2435
1.2623
9.3194
10.5999
-0.1192
4.7025
2.2429
-1.244
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13.8961
-5.3741
-3.8228
10.1259
0.7683
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0.8728
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6.3436
5.4748
10.0171
0.0004
3.2427
-1.0204
0.1336
1.7619
-5.839
-5.8461
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-0.5156
10.8236
5.3109
1.107
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-0.3172
3.7263
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-10.1393
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0.147
6.0833
4.3747
1.7921
2.0804
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0.0674
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-11.46
-11.2293
5.9194
4.2108
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4.9832
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11.5213
1.0025
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-12.3491
-11.3857
-13.0249
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10.5304
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11.4312
12.2204
13.5358
13.0481
13.0481
13.5358
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14.2035
14.2132
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14.3466
15.0126
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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
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14.6563
13.4833
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5.874
14.4419
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0.3114
1.1742
1.3302
1.238
0.9416
0.1164
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5.166
4.3953
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13.0836
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0.0132
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0.3709
0.7393
13.6378
14.2202
12.2134
2.9598
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2.3397
1.0188
1.8214
1.4682
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9.2519
0.3371
0.5049
4.7086
2.339
1.6564
3.0829
-0.7158
1.45
-5.5431
10.4
10.7211
8.2115
0.633
-0.1476
-0.6722
-5.4946
5.7795
6.0595
9.7429
9.4218
3.1466
3.8292
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-4.5896
0.6304
1.478
2.3131
2.0457
0.7034
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15.051
15.2936
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11.0977
11.4188
0.965
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2.0931
0.1537
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6.6638
3.8958
-1.3818
10.1473
1.9384
2.6839
2.2225
2.2438
2.2169
1.3405
-9.6758
-10.1774
-10.6774
0.6527
0.3331
0.7444
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-11.8492
-11.3476
6.3982
3.6303
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-11.6212
5.026
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-13.0204
1.2222
1.5822
0.7827
-7.3252
-12.238
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-12.2182
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-11.2674
-13.1814
-12.4613
-13.8652
-14.5853
11.9125
10.845
5.2981
12.9366
-12.4163
-12.8011
-14.7464
-14.0262
-14.2113
-14.1703
-15.9388
-15.8523
5
6
6
5
6
5
6
5
6
5
8
8
5
8
8
6
8
8
5
6
6
5
6
6
5
6
5
5
5
6
5
5
8
8
5
5
8
8
5
5
8
8
5
83
87
88
93
95
97
102
106
107
114
117
117
120
124
125
131
133
134
135
139
140
141
147
148
151
153
154
156
159
164
172
174
179
179
182
184
191
192
196
199
201
202
204
216
223
224
100
232
104
243
111
253
119
124
125
122
133
134
293
138
138
145
19
301
302
311
155
161
320
167
171
165
27
180
189
191
192
188
365
201
202
208
206
205
205
210
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7170
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
37
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/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-26-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157-87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145-95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18-20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88(121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174)129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-214-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82(50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48-72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-81(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,99-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,177)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191)(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204)(H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)(H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H,181,182)(H4,138,139,140)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
KERWJIKEFRTRJG-HQBYQADJSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-7.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3141.386621
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C133H209N37O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3142.69706
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[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](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)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](C(=O)NCC(=O)N4)C)C(C)C)[C@@H](C)O)[C@@H](C)O)CC(C)C)[C@@H](C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)CO)CO
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1350
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3140.383266
215
31
31
0
0
0
0
0
1
1001