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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
9.2894
31.8862
8.3492
32.1665
26.4478
26.4129
16.0458
12.9024
25.423
29.3115
19.2529
11.7354
20.009
29.2548
22.4885
14.6851
14.4827
25.7172
16.1141
27.8438
17.7355
5.4051
9.7372
25.9495
6.5186
11.3295
27.155
32.559
6.539
25.392
20.8531
30.2665
9.6995
27.0945
31.2645
25.6111
29.8161
25.3763
24.0038
26.9788
14.434
2.5338
19.9571
14.7593
15.2112
26.4922
18.2979
12.1974
21.6873
29.7157
21.4235
13.0761
19.2886
29.6424
16.499
24.5538
15.9639
11.7656
26.7699
28.3761
6.8657
18.9383
6.5256
8.2519
27.4151
31.0443
9.2172
30.9648
11.8343
21.9668
27.834
6.0767
13.2001
28.0532
25.0163
23.3266
18.171
4.4914
5.8883
8.676
15.682
23.0439
14.1969
14.1579
15.6966
15.0617
17.263
16.2337
27.3012
17.3705
28.1102
26.8012
27.8012
13.1919
23.3724
24.9838
16.5632
23.4304
28.5928
18.2852
11.2147
24.3239
19.3371
16.6707
20.3794
22.5948
30.6496
20.9118
10.245
12.1383
24.3818
19.959
14.0271
20.4451
31.3775
13.9442
30.1301
22.4681
18.2191
23.512
20.8843
13.0397
23.307
19.4609
14.9901
20.1658
13.8613
21.8458
12.9568
24.0521
23.1019
20.4089
29.1872
16.9473
14.8301
25.5924
22.0889
7.4254
21.3706
13.2427
26.6264
6.5192
28.7649
16.969
17.9392
32.2132
13.0168
26.519
6.4051
32.0255
28.0212
9.2473
10.4257
6.8786
26.9494
27.1645
27.1459
8.2271
7.4385
12.0602
8.6561
27.7008
19.9434
7.5301
31.6068
7.4575
6.0175
7.662
27.1271
26.1898
20.0695
20.9533
6.5606
7.8026
30.111
30.0544
5.1466
7.0708
10.3908
11.7265
26.4143
26.4521
29.0569
26.6109
29.0611
11.3682
22.9826
31.0607
4.2856
5.1367
10.3805
26.0316
24.9405
23.9995
25.845
21.6399
27.0443
22.6943
10.0221
14.7849
3.4146
4.2658
16.4519
25.1922
21.5593
3.4048
5.4855
19.9109
16.4901
9.0344
22.3822
25.5218
24.2481
22.3016
15.6438
23.1245
13.9794
13.996
13.545
16.1957
16.1177
15.5734
14.771
16.9196
27.3012
17.871
28.4202
28.6766
26.866
26.1948
28.4077
27.7364
23.8394
16.2898
15.9677
22.8764
18.2241
18.0347
18.8524
18.5357
11.9973
10.9125
24.5019
24.9397
16.0543
16.7373
17.2871
21.8013
20.1896
22.9354
22.0767
22.2542
30.2152
31.0736
21.4015
21.3713
9.7488
10.4856
25.0008
24.4178
23.7629
21.7258
13.5425
12.8463
31.9873
30.7982
14.562
18.4949
18.2717
23.7053
12.4223
12.8767
22.7001
19.0296
14.4792
13.8099
13.2434
18.7313
29.0896
16.3638
24.6097
22.2913
13.5747
12.9054
12.3389
23.6386
24.5141
24.4656
22.4951
22.9748
23.7087
15.7955
19.9635
28.8338
29.7495
16.649
22.6851
6.893
7.7244
21.5213
12.8194
27.4678
5.6767
17.5771
17.1937
32.7295
31.5937
13.6359
13.0917
11.403
26.0127
27.1367
26.1574
27.797
32.8456
27.8033
6.2678
8.6799
18.8332
6.2586
26.8398
5.9114
26.5334
26.9449
7.6306
9.2122
8.4826
19.608
7.7206
16.1275
7.3612
26.9773
31.1969
6.4207
5.6237
7.1059
7.8355
27.7136
26.5314
26.4641
25.712
8.7323
20.6846
20.1477
19.4545
31.5243
6.7126
7.206
7.9715
8.3991
5.9595
6.4086
30.5239
11.2412
12.2873
7.6269
6.8974
11.2447
25.8734
27.0342
26.922
21.9262
29.4603
28.9467
11.3573
11.9768
23.1247
31.6805
31.1497
28.2431
24.821
4.2917
5.6706
5.827
12.9065
10.3913
9.7719
26.236
28.437
26.4569
25.2866
21.9056
23.288
22.5156
22.1007
25.0405
10.0113
10.6307
23.5193
2.8808
4.2597
16.1627
24.8432
20.9594
21.301
26.7744
18.1161
31.8533
16.7243
17.0962
9.0452
8.4258
22.9821
22.6405
26.1071
25.7261
24.4526
23.6628
24.0437
24.9364
21.7017
22.0433
4.1248
4.2417
2
5.5217
8.0637
9.0662
23.7244
23.3828
15.1573
16.2304
23.5541
22.4837
-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
-5.4611
0.8302
4.094
0.5153
1.2642
11.3251
-2.247
-4.2149
13.2134
1.6063
-3.0106
6.7391
-1.6234
0.9954
0.4617
-8.8128
4.9744
-7.1311
4.0804
-7.8825
-11.2808
1.147
0.9722
-11.7868
3.2453
-12.6563
-12.4152
-3.9559
11.9682
-4.4907
-3.1014
13.9277
8.8846
-4.6999
-1.9278
-7.5168
5.5933
13.8368
-4.5812
-0.9473
11.7104
-3.2889
2.7384
-2.1796
-0.274
2.9984
7.8919
-0.2332
-0.7486
-6.8053
-4.3226
14.8703
0.0847
-8.4608
10.7148
-10.1314
-0.1539
0.1249
-11.0319
-11.6204
11.4125
12.4366
-12.3193
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11.3804
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11.9682
12.9192
12.9192
-3.4213
13.4932
12.8361
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14.4915
10.214
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-2.7471
14.9405
-4.5968
-6.927
-4.6665
15.0409
7.4162
-5.513
-2.3586
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15.9388
14.1315
-1.5675
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5.8355
-0.5709
6.5135
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14.101
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0.4257
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0.8521
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4.6566
-0.6883
13.3437
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-0.9938
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12.6306
-4.3204
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3.7046
0.3115
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0.7141
13.6047
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1.2623
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1.7593
9.3194
10.5999
4.7025
-2.263
-1.244
2.2429
-5.3741
-3.8228
13.8961
10.1259
0.7683
-0.1192
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-2.7051
6.3436
5.211
10.0171
3.2427
-1.0204
0.8728
0.0004
-5.8461
-7.0533
-5.839
-0.5156
4.7196
10.8236
-8.0902
-9.2057
-8.4777
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-0.3172
4.0992
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-10.1393
0.1336
-6.1521
5.2281
3.7196
-10.2957
0.0674
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0.147
1.0498
-11.46
-0.0256
1.0912
-11.2293
-10.8504
4.7367
3.2282
-11.3498
1.8073
-12.4568
3.7368
11.5213
-11.6574
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-13.0249
2.7514
2.137
-14.0217
-12.8818
-14.5898
-4.5279
-2.1367
-2.8292
-3.4817
-2.659
-2.0282
-1.8307
-5.1259
10.5304
-4.9766
11.4312
12.2204
13.5358
13.0481
13.0481
13.5358
14.2035
-5.3763
-6.1054
14.2132
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-6.3137
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-5.1794
-3.6882
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14.3466
15.0126
-6.9936
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14.5371
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15.5589
15.3815
14.5228
9.2518
8.1529
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-1.7872
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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-0.0877
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0.4771
1.0435
0.3743
-7.7883
5.874
14.4419
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0.9035
1.47
0.8008
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-6.4876
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-6.7418
-0.3506
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5.166
4.3953
-0.1447
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13.0836
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-0.5869
0.1906
0.8893
0.3709
0.7393
13.6378
14.2202
12.2134
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-3.1928
2.9598
-1.2395
2.3397
-2.3437
9.5691
0.3371
4.7086
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3.0829
2.339
1.6564
-5.5431
10.4
10.7211
0.4022
8.2115
1.45
-5.4946
-0.6722
-0.1476
5.682
5.6899
9.7429
9.4218
3.0417
3.071
-0.4644
-0.6253
-7.1916
0.7946
1.4879
0.951
-4.5896
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-7.2223
-7.6499
-6.8844
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-6.3015
15.051
15.2936
11.0977
11.4188
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-8.1747
-8.466
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0.7034
0.1537
-0.9274
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-10.2576
0.7371
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-8.9266
-1.3818
5.8481
3.4043
10.1473
-10.6774
-9.6758
-10.1774
0.6527
0.3331
0.9502
0.7804
-12.0202
1.2699
1.6848
0.9124
0.7444
-11.8492
-11.3476
-11.6212
5.052
2.6082
-11.8982
1.2948
-12.3002
-13.0204
5.5055
-12.238
-7.3252
-12.9232
-12.2182
-10.7658
-11.2674
-13.1814
-12.4613
2.5471
3.3368
2.7224
2.3415
1.5517
2.9558
-13.8652
-14.5853
11.9125
10.845
3.5606
12.9366
-12.4163
-12.8011
-14.7464
-14.0262
-14.2113
-14.1703
-15.9388
-15.8523
8
8
5
6
6
5
6
5
6
5
6
6
8
8
6
5
8
8
8
8
8
5
8
5
6
5
6
6
5
5
6
5
5
5
8
8
5
5
5
8
8
5
5
8
8
5
53
53
83
87
89
90
95
98
101
105
107
113
114
114
116
120
121
121
126
128
132
134
137
140
141
142
150
151
152
154
156
158
163
175
177
177
180
182
187
189
190
192
196
201
202
203
124
126
217
224
225
100
233
106
242
108
254
263
121
124
127
123
126
128
132
137
139
144
139
147
302
303
315
157
161
167
170
164
171
188
189
190
186
361
198
201
202
195
205
206
206
209
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7240
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
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
00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C134H208N38O38S6/c1-15-66(10)104-131(208)160-85(54-173)119(196)147-69(13)107(184)146-70(14)108(185)153-80(45-63(4)5)109(186)143-52-99(180)149-89-58-212-211-57-88-111(188)145-51-98(179)148-79(38-39-101(182)183)114(191)158-86(55-174)120(197)162-92-61-215-213-59-90(161-121(198)87(56-175)159-122(89)199)123(200)152-76(29-20-22-40-135)112(189)156-84(49-97(138)178)117(194)150-77(30-21-23-41-136)115(192)167-103(65(8)9)130(207)165-91(60-214-216-62-93(126(203)169-104)164-128(205)95-33-26-44-172(95)133(210)106(68(12)17-3)170-118(195)82(157-129(206)102(64(6)7)168-125(92)202)47-72-50-142-75-28-19-18-27-74(72)75)124(201)154-81(46-71-34-36-73(176)37-35-71)116(193)151-78(31-24-42-141-134(139)140)113(190)155-83(48-96(137)177)110(187)144-53-100(181)166-105(67(11)16-2)132(209)171-43-25-32-94(171)127(204)163-88/h18-19,27-28,34-37,50,63-70,76-95,102-106,142,173-176H,15-17,20-26,29-33,38-49,51-62,135-136H2,1-14H3,(H2,137,177)(H2,138,178)(H,143,186)(H,144,187)(H,145,188)(H,146,184)(H,147,196)(H,148,179)(H,149,180)(H,150,194)(H,151,193)(H,152,200)(H,153,185)(H,154,201)(H,155,190)(H,156,189)(H,157,206)(H,158,191)(H,159,199)(H,160,208)(H,161,198)(H,162,197)(H,163,204)(H,164,205)(H,165,207)(H,166,181)(H,167,192)(H,168,202)(H,169,203)(H,170,195)(H,182,183)(H4,139,140,141)/t66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
OEDKDVKQFDPTHK-UBIDWWFKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-7.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3150.386955
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C134H208N38O38S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3151.70712
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=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)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)CC(C)C)C)C)CO
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=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)NCC(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)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)CC(C)C)C)C)CO
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1340
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3149.3836
216
30
30
0
0
0
0
0
1
1000