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195
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22.5474
25.9881
22.5433
26.4499
28.8529
30.4134
22.2545
21.907
24.5778
25.492
23.2458
19.7489
23.5308
26.5172
24.1112
13.5643
12.1881
23.0289
26.6337
24.9756
5.6853
21.6738
22.0026
26.3815
2.6191
25.4356
22.8412
24.3912
30.4405
27.1047
2.5043
28.8833
23.9707
28.4657
27.4248
3.5009
18.4165
33.5711
15.9025
8.407
32.8074
29.4496
31.2196
32.5886
31.1855
22.9824
24.5656
23.4152
22.6814
24.0352
25.5464
23.9287
17.5604
25.66
23.5126
24.4627
10.2739
25.5902
23.0593
5.0744
23.4259
24.9542
22.7287
25.3453
25.8708
25.7808
21.8553
31.0327
3.3611
27.9158
18.5993
32.6961
5.5949
11.1748
31.4352
29.8075
30.7638
31.4284
22.8653
21.7622
22.8104
21.7128
25.3746
23.2592
26.1836
23.1143
24.8746
25.8746
22.5194
22.7645
24.2142
24.3918
24.0257
21.5668
25.4696
21.9078
24.7819
22.6169
23.5126
23.5802
20.8271
23.7522
25.6043
24.5934
22.5721
20.1205
23.857
23.6138
25.7061
25.6423
23.682
15.0145
23.3055
24.1076
24.2863
24.6576
14.5628
25.6572
12.5607
22.3275
23.9754
8.2237
24.0391
25.0289
15.1095
7.3857
23.3509
26.6194
23.1992
25.6338
22.0194
23.6672
22.5597
24.6342
7.4394
22.6891
22.5964
24.7988
6.4727
6.4941
22.5514
27.091
25.527
22.8225
22.653
27.9106
26.9621
22.9332
6.6015
26.5247
4.0715
25.4451
25.2292
22.1781
25.0983
22.2034
25.019
24.2337
3.0729
27.2187
25.9173
29.6489
3.4946
26.1449
21.2377
2.528
25.8118
26.915
23.5918
28.1892
3.6754
26.5181
27.23
20.473
21.062
32.0197
21.143
31.596
28.1135
32.3648
4.4276
7.1417
19.5326
20.1216
2.7847
32.5799
13.538
28.961
7.0914
19.3569
13.9948
16.0383
6.2012
9.0208
31.916
13.4527
29.8444
28.5745
29.2053
30.9231
6.1509
5.3615
29.8803
13.9095
12.4539
29.8218
30.3803
31.6186
30.8119
22.1116
21.7669
21.1424
22.7366
23.4245
21.0941
21.662
24.5293
22.6305
26.4936
26.75
24.9394
24.2682
26.4811
25.8098
22.975
24.9438
23.4464
21.8551
21.0763
23.1422
21.4173
21.5286
22.3984
22.0808
25.1
25.3613
21.7862
24.2221
24.0448
23.1945
22.9805
26.1208
20.4099
20.3685
21.2443
23.4615
25.8792
25.2023
24.4765
23.9845
21.9891
23.1803
24.0551
23.0095
23.8599
25.1597
26.3257
23.8475
23.8489
17.5405
15.4793
24.1978
26.2333
25.2333
14.2827
23.4887
26.0351
21.9123
24.5817
24.6061
8.2693
23.5519
23.6557
24.4532
25.2591
25.6046
24.5263
9.9462
15.6286
15.4485
14.5904
7.3524
26.7882
27.216
26.4506
22.7216
21.413
24.0825
22.0823
23.1728
13.2842
8.0434
7.6825
22.498
21.7495
25.1787
6.2134
5.9413
6.7748
26.2096
21.9323
23.0864
26.517
27.7048
26.0488
23.0382
22.423
28.4827
4.5272
27.5415
26.5848
6.9399
6.082
6.2631
23.7995
25.5072
26.3404
27.0582
3.6858
22.1152
25.8335
22.7603
21.8236
24.7674
25.8397
2.4538
27.4705
26.7045
26.0363
26.202
25.7433
26.4822
26.3847
2.0082
2.1902
3.0479
22.2507
21.2441
26.9576
27.5335
26.8724
25.1952
25.7463
26.4283
31.5819
2.7415
3.1551
2
27.5591
20.582
21.5361
32.424
31.4289
20.9368
21.0116
32.208
31.0231
28.5288
27.7323
32.7366
27.5529
6.5899
2.5028
2.2325
3.0667
19.0585
20.0126
13.2019
28.5456
29.3421
28.3841
18.6234
33.3155
7.2738
7.7066
5.0697
14.4496
14.4888
6.2325
29.485
10.8852
13.1167
30.0354
30.4585
29.8249
32.0551
31.5193
5.5317
6.1197
6.7701
5.6982
4.8409
5.0249
29.6894
29.2663
12.4844
11.8346
12.4234
13.358
14.1927
14.4611
30.315
30.014
29.2747
18.3076
31.8713
31.1049
31.2892
30.7861
33.0198
32.0423
31.1967
13.1882
3.4092
13.3673
-1.7358
8.8104
6.7758
11.5963
11.9973
15.8288
15.063
10.9019
14.3512
15.7994
14.0412
10.7545
14.2062
13.4432
15.6274
13.0084
10.9082
8.5589
14.0938
14.7124
12.1708
4.377
11.1729
17.0551
13.472
-10.688
12.115
1.074
13.8105
-15.6159
12.1296
10.8449
-6.9975
16.3307
-3.1819
-16.6397
-13.4838
3.4303
8.6184
6.1872
5.2484
7.0449
12.2282
14.8029
11.9138
12.6704
14.872
13.9015
11.7641
13.5649
13.3787
14.7578
11.7968
11.3555
12.8484
14.4737
5.7931
13.117
12.0079
14.0532
12.3728
-13.5155
11.1368
17.2224
-7.9182
-1.6257
8.9212
-15.7738
-0.4881
-8.9047
-14.0854
3.8836
6.4947
11.5586
8.7599
12.3637
12.3514
11.1385
11.2494
14.2151
12.0017
14.8029
12.107
15.7539
15.7539
11.3288
12.5117
14.8694
14.8462
15.8514
11.633
14.0632
10.5377
16.5057
12.8375
16.7098
11.8443
10.9601
11.7941
13.732
17.4878
13.0109
13.4228
14.8541
10.8038
8.5673
13.5569
14.8158
13.2592
9.8525
11.7544
11.7654
10.8369
14.1513
13.1997
12.5152
9.6438
9.1099
9.8156
10.0511
9.9083
14.9886
10.3614
14.6807
13.4719
14.5856
13.0221
8.6924
8.1586
13.5456
11.8481
11.36
7.9498
13.7209
11.9188
7.9424
9.9087
15.3475
-6.8615
12.6808
14.2057
13.8909
-11.9618
10.5423
14.3465
11.9058
12.6118
3.4333
12.5216
12.2364
14.9704
12.1143
16.2849
11.8241
12.4844
3.4859
13.3318
11.3848
-10.0769
0.935
11.8344
15.3105
2.6474
10.3904
11.4535
-14.6905
13.0906
-4.1705
10.4232
9.6844
14.6661
16.2949
-5.5517
-15.451
4.5007
10.153
2.0546
-6.6217
-10.9497
15.0061
16.6349
-4.6252
-3.0495
-15.0804
9.6222
-11.9485
15.9906
-15.9699
-15.6489
-12.4042
-12.6944
2.9772
-16.8103
10.0907
8.1346
7.3254
4.7728
-13.4029
-11.8612
11.0901
-17.6999
-16.7611
8.1127
5.6434
5.4914
7.9725
11.9707
12.9714
12.3677
10.5229
11.0533
11.2887
10.6315
14.1263
11.4297
14.2659
15.055
16.3705
15.8828
15.8828
16.3705
10.9083
15.3055
15.6306
12.1819
12.0122
11.3571
10.9168
10.0471
10.1585
12.5165
15.9736
16.7266
13.0173
15.4631
17.0279
17.242
16.3917
14.135
11.4187
10.5429
10.5014
11.2465
14.5363
17.6047
18.0967
17.3709
13.2218
13.1313
10.3683
10.9428
11.1479
8.8603
8.5903
15.4133
14.2187
14.1845
13.9709
11.1517
13.6148
11.067
14.7045
15.3773
13.6912
10.1042
9.2394
11.1936
10.6644
10.4345
9.5639
9.6782
9.3326
10.1385
9.6676
11.8819
14.6497
15.5078
15.3276
9.7423
12.8753
13.6407
14.0685
14.981
8.563
7.6982
13.9412
13.4535
14.7593
11.2197
11.9304
7.36
13.6487
11.1584
10.4615
9.628
9.3558
12.8768
15.3795
15.6609
-6.6272
-6.7739
13.0157
15.0933
14.6798
-12.5904
6.0846
10.763
10.0503
12.4253
12.2442
11.3863
13.6117
11.7277
12.0199
12.2961
4.1908
14.1426
12.3753
15.1837
14.4618
12.3908
11.9986
3.5185
13.8984
13.678
11.9933
-14.0396
11.362
11.3142
10.9966
2.9852
2.1275
2.3096
17.6999
17.3262
10.835
11.4961
12.072
10.4558
9.7738
10.3249
-8.206
-1.6476
-3.8332
4.4096
10.2099
14.0557
16.6944
-6.0218
-5.3639
-16.0357
-14.8451
4.4014
4.2639
10.6133
10.6419
1.2902
11.6866
-11.2323
-4.073
-4.9072
-5.1774
14.6066
17.2453
-15.6014
9.1618
9.1332
9.3275
-16.3933
-0.4619
-12.541
-11.8717
-9.2341
-16.3913
-15.5952
-11.785
13.661
-14.6336
-17.3314
9.5008
10.1763
7.3464
3.8722
4.943
-13.3717
-14.0222
-13.4342
-11.3406
-11.5246
-12.3819
11.6799
11.0044
-16.1418
-16.7305
-17.3803
-17.9831
-18.2515
-17.4167
6.1385
8.7022
8.4044
16.941
6.0575
5.8386
11.2295
12.1782
5.694
8.6729
9.335
6
6
6
5
6
5
5
5
5
5
8
8
5
6
5
8
8
5
5
5
8
8
6
6
5
5
6
5
5
6
5
8
8
6
6
8
8
5
6
8
8
6
6
6
79
83
84
89
91
93
98
102
103
112
113
113
115
117
118
120
121
122
126
129
131
132
137
138
143
144
146
151
153
157
159
165
165
171
173
174
175
180
182
183
184
187
199
200
210
217
218
96
226
99
237
108
247
261
120
121
116
16
128
131
132
271
140
141
136
136
295
296
150
154
308
319
164
161
25
174
175
185
179
183
184
360
189
190
190
191
206
208
0
Compound
Canonicalized
5
2011.09.13
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6980
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
46
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
37
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C131H203N33O39S6/c1-19-64(12)100-127(199)162-103(69(17)167)128(200)139-68(16)106(178)144-77(44-61(6)7)112(184)145-76(43-60(4)5)107(179)135-49-94(172)140-84-54-204-206-56-86-118(190)138-67(15)105(177)142-75(38-39-97(175)176)110(182)150-83(53-166)117(189)152-88-58-208-205-55-85(141-95(173)50-137-109(84)181)119(191)151-82(52-165)116(188)148-81(48-93(134)171)114(186)143-74(31-25-26-40-132)111(183)157-99(63(10)11)126(198)155-87(120(192)146-78(46-72-34-36-73(169)37-35-72)113(185)147-80(47-92(133)170)108(180)136-51-96(174)156-101(65(13)20-2)130(202)163-41-27-32-90(163)123(195)153-86)57-207-209-59-89(122(194)161-104(70(18)168)129(201)159-100)154-124(196)91-33-28-42-164(91)131(203)102(66(14)21-3)160-115(187)79(45-71-29-23-22-24-30-71)149-125(197)98(62(8)9)158-121(88)193/h22-24,29-30,34-37,60-70,74-91,98-104,165-169H,19-21,25-28,31-33,38-59,132H2,1-18H3,(H2,133,170)(H2,134,171)(H,135,179)(H,136,180)(H,137,181)(H,138,190)(H,139,200)(H,140,172)(H,141,173)(H,142,177)(H,143,186)(H,144,178)(H,145,184)(H,146,192)(H,147,185)(H,148,188)(H,149,197)(H,150,182)(H,151,191)(H,152,189)(H,153,195)(H,154,196)(H,155,198)(H,156,174)(H,157,183)(H,158,193)(H,159,201)(H,160,187)(H,161,194)(H,162,199)(H,175,176)/t64-,65-,66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,98-,99-,100-,101-,102-,103-,104-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
MXEFWJATUFZLFN-YUOFNFQFSA-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
3055.327375
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C131H203N33O39S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3056.60122
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)NC(C(=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)N1)C(C)O)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)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)C(C)O
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)N[C@H](C(=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)N1)[C@@H](C)O)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)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CO)NC(=O)CNC2=O)CO)CCC(=O)O)C)CC(C)C)CC(C)C)C)[C@@H](C)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1260
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
3054.32402
209
32
32
0
0
0
0
0
1
1001