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411
412
413
22.6385
27.1561
22.6344
27.6179
28.9439
30.5045
22.3456
21.9981
25.3551
25.7563
23.3369
19.84
23.6219
26.6791
24.3759
13.6554
12.2792
23.12
25.0667
26.7072
5.7764
21.7649
22.0936
26.3974
25.5267
22.9323
24.4823
2.6191
30.5315
25.9787
2.5954
29.063
24.0617
28.3598
27.317
32.9071
33.6622
18.5076
3.592
32.8985
15.9936
29.5407
8.4981
31.3107
32.6797
31.5195
31.2766
23.0735
24.6567
23.5063
22.7725
24.1263
25.6375
24.0198
17.6515
25.7511
22.2512
23.6037
24.5538
10.365
25.6813
23.1504
25.0452
23.5169
22.8198
5.1655
25.4364
25.9619
25.8718
31.1238
21.9464
3.4522
32.7872
28.0069
18.6904
5.686
11.2659
31.5263
29.8986
30.8549
22.9564
21.8533
22.9015
21.8039
25.4657
23.3503
23.2054
26.2747
24.9657
25.9657
22.6105
22.8556
24.3053
24.4829
24.2902
21.6579
25.5606
22.1456
25.1485
22.708
23.6713
23.934
20.9182
23.8433
25.6954
23.8789
25.1334
22.6632
20.2116
23.9481
26.515
23.4101
25.7334
23.7731
24.1987
24.3774
15.1056
23.8474
24.7487
22.4256
23.1274
14.6539
25.7483
12.6518
24.8084
24.2761
25.12
23.3683
15.2006
23.442
8.3148
24.7253
26.7431
23.2902
25.0494
25.7249
22.6508
7.4768
24.3293
24.8899
22.6875
22.6425
27.8999
6.5638
25.6181
6.5852
7.5305
27.0532
22.9136
22.7441
28.0017
23.0243
26.532
25.5361
25.3203
25.1894
4.1626
22.2692
22.2945
24.3248
25.1101
27.3405
29.74
25.9397
3.164
26.0432
21.3288
3.5856
26.9007
25.1313
32.1108
23.6829
2.7102
28.2544
26.6092
27.3211
21.1531
20.5641
31.6871
32.4559
3.7664
21.2341
32.671
28.2046
32.953
20.2127
19.6237
29.052
4.5187
7.2328
13.6291
19.448
2.8758
32.007
6.3427
16.1294
13.087
29.9355
28.6655
9.1119
5.503
29.2964
31.0142
12.0883
13.5438
29.9714
30.4714
29.9129
4.6129
5.5533
31.7096
30.903
22.2027
21.858
21.2335
22.8277
23.5156
21.1852
21.7531
24.7781
22.7216
26.5847
26.8411
25.0305
24.3593
26.5722
25.9009
23.101
24.5839
23.6813
21.9462
21.1674
23.2333
21.5967
21.8573
22.6945
22.1542
25.3694
25.7574
21.8773
24.0997
24.5133
23.7131
23.3546
20.501
20.4596
21.3354
26.2118
23.5526
25.9982
24.2941
23.2747
25.7533
25.124
24.5135
22.0802
23.2714
23.951
27.089
25.9012
17.6316
23.9386
23.94
24.2889
15.1522
25.3244
21.9954
26.3706
14.3738
21.6932
23.3694
26.1676
24.6972
25.2548
24.5443
25.3502
25.6957
23.7297
23.983
24.8225
22.9219
15.7197
15.5396
14.6815
10.0373
8.034
26.8058
27.36
26.6805
22.7513
25.6452
22.1733
23.2639
7.4435
24.4787
25.2545
13.3753
21.8406
26.2731
22.0234
23.1775
28.4463
27.2803
26.1901
23.022
8.1496
7.5638
6.3045
6.0324
6.8659
6.9114
27.6326
26.6759
22.5141
25.5412
28.7671
23.8906
26.1857
26.9784
22.2739
4.6183
25.9395
3.4499
22.8514
21.9146
25.0675
25.9308
27.6868
26.8942
26.2121
26.2931
2.5448
26.636
26.3567
26.4758
31.673
22.3418
21.3352
25.4963
24.6301
24.7664
26.7292
27.4965
27.0722
32.7302
3.2627
2.4289
2.1577
2.8326
27.6502
21.6272
20.6731
32.2991
31.1141
32.8277
3.1473
21.0279
21.1027
2
28.6199
27.8234
33.558
33.1916
26.0467
33.4066
20.1037
19.1496
28.6367
29.4332
28.4752
18.7145
6.8962
13.5986
2.5939
2.3236
3.1578
5.9208
6.7168
5.1608
29.6296
12.8039
30.1265
30.5495
10.9763
4.9823
29.8715
32.1462
31.5718
33.4293
12.9923
12.1188
11.469
12.0577
13.827
14.0954
29.7805
29.3574
30.4061
30.1051
29.3657
6.1725
5.5846
4.9341
4.3303
4.061
4.8954
18.3987
31.9624
31.196
30.8772
31.3803
33.1108
32.1334
12.7435
3.0611
12.9225
-2.0839
8.3656
6.331
11.1515
11.5525
14.8906
14.5991
10.4571
13.9064
15.3546
13.4371
10.3255
13.7614
12.9984
15.1826
10.4634
12.3902
8.1141
13.6491
14.2676
11.5687
10.7281
16.6103
13.0272
2.2026
-11.1328
10.1028
0.6292
12.6009
-16.0607
11.018
10.6848
-7.5346
-3.6267
15.8859
-7.4423
2.9855
-17.0845
8.1736
-13.9286
5.7424
4.8036
8.3151
6.6001
11.7834
14.3581
11.469
12.2256
14.4272
13.4567
11.3193
13.1201
12.9339
8.3498
14.313
11.352
10.9108
12.4036
14.0289
11.5631
12.6722
13.6084
5.3484
11.928
-13.9603
10.692
-8.363
16.7776
-2.0705
-0.9328
8.4764
-16.2185
-9.3495
-14.5302
3.4389
6.0499
11.1138
11.9189
11.9067
10.6937
10.8046
13.7703
11.5569
11.6622
14.3581
15.3091
15.3091
10.884
12.0669
14.4246
14.4014
15.4245
11.1882
13.6184
9.9987
15.9375
12.3927
11.3995
16.3589
10.5153
11.3494
13.2872
10.35
16.9374
12.5661
12.978
14.4093
8.1869
9.4667
13.1122
14.371
11.3097
11.3206
12.8144
8.5739
10.3921
9.3285
7.88
13.7065
12.7549
12.0704
8.2974
9.5108
9.4635
6.9094
14.5439
14.2359
9.3708
11.4033
12.8559
14.1408
7.3268
12.5773
13.1008
9.9166
6.6329
11.474
13.2761
14.9027
-7.2419
7.4976
12.236
9.4639
10.9152
10.0975
13.7609
13.4461
-12.4066
13.9017
11.83
12.0768
11.7916
11.6695
2.9885
14.5256
15.8401
12.0396
11.3793
12.4185
-10.5217
11.9376
3.0411
11.1007
14.8657
0.4902
11.661
12.5263
-5.9965
-15.1353
3.9322
12.0125
9.9784
9.2396
15.8501
14.2213
4.0559
1.6098
-4.6153
-15.8958
-3.4943
9.7082
-6.5357
16.1901
14.5613
9.1774
-7.0665
-11.3945
-15.5252
15.5458
-5.07
2.5324
-11.8503
-16.0937
-16.3655
9.6459
7.6898
-13.1392
-11.3073
6.8806
4.328
-16.3163
-17.2551
10.6453
5.1986
7.6679
-11.7631
-10.3086
5.0466
7.5277
11.5259
12.5266
11.9229
10.0781
10.6085
10.8439
10.1867
13.2707
10.9849
13.8211
14.6103
15.9257
15.438
15.438
15.9257
10.5048
15.2276
15.3076
11.7371
11.5674
10.9123
10.287
9.4498
9.7104
12.1784
15.3582
16.0544
12.5725
15.0466
16.5797
16.9382
16.138
10.9739
10.0981
10.0567
13.6903
10.8017
14.0814
9.8896
10.489
16.9468
17.5573
16.928
12.777
12.6866
10.7031
7.9526
8.0992
13.7397
14.9686
13.7739
10.7069
13.6631
10.6223
9.775
12.9597
14.2597
8.0796
14.887
13.2116
10.7488
8.7276
9.2334
8.8879
9.6937
9.8038
8.9644
9.2178
6.4792
14.2049
15.063
14.8828
11.4371
9.9236
12.239
12.9185
13.4727
14.4473
7.1554
13.4964
13.0087
9.2975
6.0311
10.7062
14.3145
13.204
12.2185
14.9347
15.2161
-7.5349
-7.2649
12.4752
14.6355
10.8819
11.5343
10.0167
9.1832
8.9111
10.9485
10.3182
9.6055
14.235
11.1911
-12.7764
13.1669
11.3157
11.3997
13.9023
5.6398
11.8234
3.4516
14.7389
14.017
11.9978
11.5538
12.9327
12.8488
12.4946
-14.4844
3.0737
10.9191
11.6356
10.5519
-8.6508
17.2551
16.8814
13.0275
12.8912
12.0251
11.0652
11.4895
12.2568
-6.0249
4.2136
4.4847
3.6509
-2.0924
9.7651
16.2496
13.6109
3.9567
3.8191
0.8454
-4.5833
-16.4805
-15.2899
2.2352
10.1685
10.1971
-6.6713
-5.9634
9.4865
-0.9067
16.8005
14.1618
8.717
8.6884
8.8827
-16.8381
-11.9152
-16.1444
-4.5178
-5.352
-5.6222
-12.3046
-12.3447
-9.6789
12.3492
-15.814
9.0561
9.7316
-15.0784
-10.9707
7.1122
3.4274
4.5992
-7.869
-17.5383
-15.6971
-16.2858
-16.9355
-17.8067
-16.9719
11.2351
10.5596
5.6937
8.2574
7.9596
-10.3398
-9.6894
-10.2774
-11.2112
-12.0456
-12.3149
16.4962
5.6127
5.3938
11.7334
10.7847
5.2492
8.2282
8
8
6
6
6
5
6
5
5
5
5
8
8
5
5
8
8
8
6
5
8
8
6
5
8
6
6
5
5
6
5
5
6
6
8
8
6
6
8
8
5
6
8
8
6
6
6
6
57
57
81
85
86
91
93
95
100
104
105
112
112
116
117
118
118
121
122
123
125
128
131
134
135
140
141
145
149
151
155
157
161
165
167
167
171
176
177
178
180
181
186
187
190
191
202
203
120
121
213
220
221
98
229
102
240
106
250
118
120
119
265
121
125
128
16
133
135
139
138
142
139
296
298
153
158
316
166
323
164
28
177
178
185
184
186
187
355
193
192
192
195
197
208
211
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7150
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
30
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D3CE5DE06BECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C132H201N33O41S6/c1-19-63(13)101-131(205)164-39-25-30-90(164)123(197)153-85-53-208-207-52-84-118(192)149-83(51-168)116(190)151-86-54-209-211-56-88(152-115(189)82(50-167)148-108(182)75(36-37-95(175)176)141-105(179)65(15)138-117(85)191)121(195)159-98(60(7)8)126(200)147-78(43-70-46-135-73-28-22-21-27-72(70)73)113(187)161-102(64(14)20-2)132(206)165-40-26-31-91(165)124(198)154-89(122(196)162-104(68(18)170)130(204)160-100(62(11)12)128(202)163-103(67(17)169)129(203)139-66(16)106(180)143-76(41-58(3)4)112(186)157-97(59(5)6)125(199)137-47-93(173)140-84)57-212-210-55-87(119(193)144-77(42-69-32-34-71(171)35-33-69)110(184)145-79(44-92(134)172)107(181)136-48-94(174)156-101)155-127(201)99(61(9)10)158-109(183)74(29-23-24-38-133)142-111(185)80(45-96(177)178)146-114(188)81(49-166)150-120(86)194/h21-22,27-28,32-35,46,58-68,74-91,97-104,135,166-171H,19-20,23-26,29-31,36-45,47-57,133H2,1-18H3,(H2,134,172)(H,136,181)(H,137,199)(H,138,191)(H,139,203)(H,140,173)(H,141,179)(H,142,185)(H,143,180)(H,144,193)(H,145,184)(H,146,188)(H,147,200)(H,148,182)(H,149,192)(H,150,194)(H,151,190)(H,152,189)(H,153,197)(H,154,198)(H,155,201)(H,156,174)(H,157,186)(H,158,183)(H,159,195)(H,160,204)(H,161,187)(H,162,196)(H,163,202)(H,175,176)(H,177,178)/t63-,64-,65-,66-,67+,68+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VOEHYNCOJOURDE-BTBSYRIQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3097.301554
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C132H201N33O41S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3098.59484
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)NCC(=O)N1)CC(=O)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CC(=O)O)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C(C)C)CC(C)C)C)C(C)O)C(C)C)C(C)O)C(C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C)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)NCC(=O)N1)CC(=O)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)CO)CC(=O)O)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)N[C@H](C(=O)NCC(=O)N4)C(C)C)CC(C)C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)CC8=CNC9=CC=CC=C98)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C)CCC(=O)O)CO)CO
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1290
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3096.298199
212
32
32
0
0
0
0
0
1
1000