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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
9.3858
8.4455
31.9826
32.2628
26.5441
26.5092
16.1421
12.9987
19.3492
11.8318
25.5193
29.4078
22.5848
14.7814
20.1053
29.3511
25.8135
16.2104
17.8318
5.5014
6.6149
14.579
26.0458
27.9402
25.4883
6.6354
27.2513
20.9494
9.8335
9.7958
32.6554
11.4258
30.3628
27.1908
24.1001
29.9124
25.4726
31.3608
25.7074
14.5303
27.0751
2.3938
20.0534
14.8557
15.3076
18.3942
12.2937
26.5885
21.5198
13.1724
29.812
21.7836
24.6501
16.0602
29.7388
16.5953
6.962
26.8663
19.0346
6.622
28.4724
9.3135
11.8619
27.5114
8.3482
22.0631
31.1406
31.0611
13.2965
27.9303
25.1126
11.9306
23.4229
28.1495
6.173
18.2673
8.7724
4.5877
15.7783
5.9846
23.1402
14.2932
14.2542
15.7929
15.158
17.3593
16.33
17.4668
13.2882
16.6595
18.3815
11.3111
19.4334
16.767
27.3975
20.4757
28.2066
27.8975
26.8975
10.3413
12.2346
20.6865
25.0801
28.6891
14.1234
23.4688
14.0405
20.3803
22.5644
23.6083
23.5267
13.136
23.4033
15.0864
30.7459
13.9576
19.4028
21.0517
24.4202
13.0531
31.4738
24.1484
23.1982
20.0553
30.2264
17.0436
19.0966
20.7455
7.5217
25.6887
25.2558
24.4782
19.768
18.3154
26.7227
6.6155
17.0653
18.0355
26.1494
25.3717
26.6153
26.2073
29.2835
6.5014
8.3234
7.5348
14.9264
20.0397
27.0457
13.339
28.8612
6.9749
7.6264
27.2608
32.3095
28.1175
6.3397
32.1218
9.3436
13.1131
7.5538
20.1658
27.7971
21.0497
27.2423
26.2861
6.6569
7.8989
10.522
8.7524
10.4871
11.8228
5.3532
31.7032
27.2234
7.7583
11.4645
26.5106
12.1565
23.0789
26.5484
30.2073
10.4768
7.1671
4.718
5.0019
30.1507
26.1279
24.0958
25.9413
29.1574
25.0368
22.7907
26.7072
10.1184
29.1533
14.8812
16.5482
21.7362
31.1571
3.7316
4.0155
27.1406
24.9972
21.6556
3.3803
20.0072
9.1307
26.2709
16.5864
22.4785
24.8106
22.3979
5.5818
15.7401
23.2208
14.0757
14.0923
13.6413
16.2921
16.2141
15.6697
14.8673
17.0159
17.5334
16.3861
16.0641
18.3205
18.1311
18.9487
18.632
12.0936
11.0088
16.1506
16.8337
17.3834
27.3975
20.2859
28.5166
28.773
28.504
27.8327
26.9623
26.2911
9.8451
10.5819
21.1762
20.0673
21.5108
13.6388
12.9426
23.8093
14.6584
23.8016
23.3487
22.9109
30.3115
12.5186
12.973
22.7965
31.1699
14.5755
13.9062
13.3397
21.8976
18.9865
21.6578
24.706
13.671
13.0017
12.4352
15.8918
32.0836
30.8945
22.5914
23.7349
23.0711
23.8051
24.6104
24.5619
16.7454
18.4905
21.1618
6.9893
7.8207
25.2199
23.9601
19.5781
18.5912
18.368
27.5641
5.773
29.1859
17.6734
17.29
26.6674
25.4076
26.109
27.233
26.7613
28.9301
29.8458
16.4601
6.3642
26.2538
18.9296
7.7269
6.0077
19.7043
12.9157
6.3549
16.2239
7.4575
26.9361
32.8258
31.69
27.8996
27.8933
6.8797
6.1334
32.9419
8.7762
13.7322
13.188
8.8286
11.4994
27.0736
20.7809
20.244
19.5508
26.6298
27.0412
26.5604
25.8083
7.3023
8.0678
8.4954
6.8089
6.0558
6.5049
7.8169
9.3085
8.579
11.341
22.0225
31.2932
27.8099
26.6277
7.2022
7.9318
11.4536
12.0731
25.9697
27.1305
23.221
27.0183
31.6206
30.6202
10.4876
9.8682
13.0028
7.7232
6.9937
4.9358
5.3957
24.9173
26.4081
28.3394
26.5596
23.3843
22.6119
22.197
10.1076
10.727
29.5566
29.043
25.1369
16.259
22.0019
11.3375
12.3836
31.7768
31.246
23.6156
3.3378
3.7976
24.3772
24.8976
28.5333
21.0557
21.3973
5.9233
18.2124
9.1415
8.5221
26.8563
26.4753
25.6856
16.8206
17.1925
23.0784
22.7368
25.4197
24.6949
24.2015
26.8708
21.798
22.1396
31.9496
8.16
9.1625
2
23.8207
23.4791
4.2212
4.338
15.2536
16.3267
5.618
23.6504
22.5801
-2.1611
-1.706
3.9468
2.2292
-6.6199
-7.6608
-5.3767
-4.6029
-5.8177
-1.6304
13.51
10.6848
-5.921
-0.5126
14.9058
6.7726
-5.6856
0.6057
0.2908
1.0397
-4.4394
14.0569
-2.4715
3.8696
-1.8478
6.5146
1.3818
0.7709
11.1006
-9.0374
-3.2351
12.9889
0.2372
4.75
0.9225
-8.107
-11.5053
-7.3556
3.8559
-12.0113
0.7477
4.5948
-12.8808
-12.6397
-4.1804
-4.7152
-3.3259
11.7437
-4.9244
-2.1524
8.6601
13.7032
-4.8057
-1.1718
5.3688
13.6123
-2.404
-3.5134
-0.4985
2.7739
2.5139
-7.0298
11.4859
-0.4577
7.6674
-0.1398
-0.9731
-4.5471
-10.3559
-8.6853
-0.0996
14.6458
-11.2564
-0.3784
10.4903
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-12.5438
11.188
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12.2121
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11.1559
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11.7437
12.6947
12.6947
-2.5831
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12.6116
9.9896
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13.2687
-0.7954
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-4.8817
14.267
-0.3689
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-1.465
7.1917
0.2012
-7.0313
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14.716
0.6276
5.611
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-6.8392
13.907
6.289
-0.9128
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14.1667
15.7144
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13.8765
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0.087
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14.6157
16.1633
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15.614
4.4321
1.0378
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13.1192
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12.4061
3.4801
4.478
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0.4896
1.5348
5.2503
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9.0949
13.3802
6.1191
0.6483
0.5439
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2.0184
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10.3755
9.9014
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5.0864
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3.0182
9.7926
-10.3638
-8.7022
13.6716
-0.0909
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-6.0635
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10.5991
5.8588
4.1502
-0.7401
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0.8253
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0.8667
3.8747
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5.6949
3.9863
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1.1549
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4.7587
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1.7694
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2.1373
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11.2968
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10.3059
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11.2068
11.9959
12.8236
13.3113
13.3113
12.8236
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13.7868
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14.861
14.1949
9.0273
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7.9284
0.2526
0.819
0.1498
14.3126
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0.679
1.2455
0.5763
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5.4988
5.3902
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13.5477
16.0549
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14.4318
13.2588
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5.6495
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0.6648
14.2751
16.7823
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15.8924
4.9416
4.1708
14.2174
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0.1126
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2.8584
0.1777
12.8591
4.4841
1.2255
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-0.9403
0.1464
0.5148
2.1152
2.7353
5.555
5.835
-1.464
9.3446
13.4133
13.9957
-7.4161
11.9889
-0.8967
0.5701
1.2634
0.7265
2.1145
1.4319
-0.6889
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7.987
10.1755
10.4966
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0.4789
-0.3721
2.8172
2.8465
9.5184
9.1973
-10.9837
-10.4821
-8.3992
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0.5126
-10.4513
-4.8141
-6.526
-9.9003
-10.4019
-10.9019
10.8733
11.1943
6.4393
3.6713
-1.6063
0.6454
-9.1511
0.7794
1.0454
1.4604
0.6879
-12.0737
-11.5721
-0.0708
-1.1519
0.52
-12.1227
-12.2447
14.8265
15.0691
-6.3576
-5.763
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6.1737
3.4058
1.1467
0.543
0.1086
-12.5247
-13.2449
9.9228
-12.4625
-10.9903
-11.4919
1.5651
2.3548
1.9738
-13.1477
-12.4427
-13.4059
-12.6858
2.253
2.7464
2.0216
5.281
-14.0896
-14.8098
-7.5497
-12.6408
-13.0256
5.0736
-14.9708
-14.2507
11.688
10.6205
-14.4358
-14.3948
12.7121
-16.1633
-16.0768
5
6
5
6
6
5
6
5
6
8
8
5
6
8
8
8
8
5
8
8
8
8
6
5
8
8
5
5
5
5
6
6
6
5
5
8
8
5
5
5
8
8
6
6
5
5
8
8
82
86
88
92
95
96
105
106
107
108
108
110
115
117
118
119
119
126
127
128
131
132
135
136
139
140
145
148
150
152
154
156
158
159
172
173
173
180
181
182
185
186
188
190
198
199
201
202
217
224
91
233
237
102
250
111
116
117
118
113
261
127
128
131
132
137
133
133
139
140
291
292
142
142
153
162
160
157
166
165
321
170
177
185
186
193
356
200
201
202
367
209
210
205
206
206
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7190
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
47
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
40
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
00000371F07FFE00700000000000000000000000000162C000003060C0000000000000015000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C135H205N37O38S6/c1-13-68(8)105-129(205)145-56-101(181)150-90-61-212-211-60-89-111(187)144-54-99(179)148-80(42-43-102(182)183)114(190)158-87(58-174)120(196)162-93-64-215-213-62-91(161-121(197)88(59-175)159-122(90)198)123(199)153-77(33-22-24-44-136)112(188)156-84(53-98(139)178)117(193)151-78(34-23-25-45-137)115(191)166-104(67(6)7)131(207)165-92(124(200)154-81(50-75-38-40-76(176)41-39-75)116(192)152-79(35-26-46-142-135(140)141)113(189)155-83(52-97(138)177)110(186)143-55-100(180)149-85(51-74-31-20-17-21-32-74)133(209)171-47-27-36-95(171)127(203)163-89)63-214-216-65-94(126(202)169-106(69(9)14-2)132(208)160-86(57-173)119(195)147-71(11)108(184)146-72(12)109(185)168-105)164-128(204)96-37-28-48-172(96)134(210)107(70(10)15-3)170-118(194)82(49-73-29-18-16-19-30-73)157-130(206)103(66(4)5)167-125(93)201/h16-21,29-32,38-41,66-72,77-96,103-107,173-176H,13-15,22-28,33-37,42-65,136-137H2,1-12H3,(H2,138,177)(H2,139,178)(H,143,186)(H,144,187)(H,145,205)(H,146,184)(H,147,195)(H,148,179)(H,149,180)(H,150,181)(H,151,193)(H,152,192)(H,153,199)(H,154,200)(H,155,189)(H,156,188)(H,157,206)(H,158,190)(H,159,198)(H,160,208)(H,161,197)(H,162,196)(H,163,203)(H,164,204)(H,165,207)(H,166,191)(H,167,201)(H,168,185)(H,169,202)(H,170,194)(H,182,183)(H4,140,141,142)/t68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
WGVRHEXYCJCYCS-CMYGWODQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-7.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3145.360406
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C135H205N37O38S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3146.6873
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=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)CC8=CC=CC=C8)CC(=O)N)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=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)CC8=CC=CC=C8)CC(=O)N)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
1330
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3144.357051
216
30
30
0
0
0
0
0
1
1001