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13.1783
21.6595
19.9288
8.7854
7.085
12.949
13.5817
13.0421
12.0501
12.0112
14.0929
12.2972
11.5408
14.8195
21.8268
22.1358
23.1358
23.4448
15.7883
10.6149
15.0254
16.0581
23.9398
15.1087
20.2702
16.1061
25.041
17.027
13.4432
16.9342
14.985
14.4139
16.6667
24.1326
17.726
14.4152
15.3298
16.8526
17.8337
14.6785
16.324
26.5353
13.9765
26.8925
7.9712
15.0733
12.8206
7.1436
16.9139
16.7283
16.3796
27.6819
13.5447
11.5858
12.1185
11.3458
6.0182
17.3688
9.9611
11.8938
4.4682
21.2976
20.3255
3.4688
14.504
26.7844
11.248
10.5125
12.8922
28.6082
19.3447
26.3218
2.9994
4.0807
2.9388
13.4403
15.4204
8.709
27.146
2
4.127
18.7808
7.3535
17.9767
10.2264
24.6345
23.4501
4.5597
13.599
18.55
5.1153
13.697
18.8865
23.6045
15.3733
20.5413
18.9258
12.8842
14.9867
7.0781
19.5158
19.8109
7.2686
16.3098
12.9822
24.5373
6.5136
8.0501
20.2232
19.7743
19.8502
15.449
6.7041
21.189
20.7402
21.4475
9.9697
12.7703
13.6782
12.2674
10.9149
20.7745
13.1607
7.84
12.5586
14.2745
12.8256
13.5989
11.4312
11.9517
11.8667
11.3969
11.1235
15.24
15.0812
21.3696
22.2006
21.5293
23.7422
23.071
23.7548
24.0112
16.4053
15.8353
10.1213
10.8495
12.1374
15.4412
16.0112
15.7349
15.8353
15.7416
25.8213
16.7714
17.5389
16.5028
17.2978
18.7672
13.816
17.1801
17.0143
16.1533
24.0387
23.9024
17.9816
17.2141
26.4756
14.9867
15.3449
14.9003
15.4251
17.2373
16.7782
18.1046
18.3915
17.5629
14.0589
14.5568
16.9405
15.4315
27.4668
7.4228
8.2968
19.1281
18.8621
13.4397
6.5284
13.9377
16.4133
17.2797
17.2954
16.979
16.1613
17.4146
27.2221
28.0117
13.0457
13.8204
13.1867
11.8718
11.9561
27.5959
8.0911
15.6451
17.0519
17.3711
11.3241
12.0357
4.0692
21.1044
21.1649
20.1893
3.7598
14.9048
14.1658
4.5614
11.8315
11.0386
10.6644
18.076
13.4619
12.7503
26.8814
3.5891
2.9131
2.413
2.6102
3.4646
20.1428
9.8424
12.8705
13.5822
7.8951
26.7115
27.5061
26.1449
3.3461
2.0217
1.3804
1.9783
3.289
6.751
7.7909
17.8635
29.9719
14.7179
23.9809
3.9555
5.1476
13.095
16.7934
16.1562
11.6754
17.9614
18.5678
13.9652
14.2941
19.4352
28.5595
22.4304
22.9846
23.4849
17.4902
18.3115
18.7369
17.2403
12.616
12.2871
6.1962
6.7267
20.4252
19.9998
7.5877
7.8474
13.2504
13.5793
6.1945
5.9347
20.0629
19.3358
19.2358
19.6612
16.2644
16.3249
15.4344
15.1486
14.8762
6.0842
6.6069
11.6046
21.6276
20.9004
9.1747
14.3291
21.2595
9.8265
9.7886
25.27
12.5328
8.1176
12.0708
13.5834
13.6808
22.5736
11.5154
10.8899
13.2391
21.6839
22.1838
19.9532
8.9035
9.2535
7.2032
12.5757
13.5644
8.5551
9.0037
7.7622
7.4714
-4.7028
-3.1894
5.2935
7.9623
2.4119
10.574
13.4718
6.264
-0.803
5.6886
5.5514
-3.8135
14.6026
5.8475
-6.1425
9.2325
13.082
2.6799
-0.2029
-7.4433
4.2844
5.9216
3.8706
-1.8741
-6.6415
4.9988
-9.0306
-5.4683
-0.7107
-10.4058
-9.128
3.2748
-8.5295
-6.9138
-0.1761
3.3579
1.8276
0.6371
0.2207
6.5359
4.1031
11.1096
7.5084
1.2975
13.1776
6.9443
-1.5508
6.9309
2.2024
-4.1068
13.4038
1.7519
11.2328
7.1251
6.8383
6.4092
-6.9308
-3.3662
1.9519
-7.6297
-5.0543
-8.8274
-7.3245
4.6585
-9.2834
0.4198
-8.4097
-9.359
-12.4079
1.0384
3.1694
-11.818
-2.353
1.9583
-13.9856
-13.8158
-13.2828
-13.3509
-3.6606
-3.9905
-0.3095
5.7853
4.9128
5.1745
6.1997
4.9708
7.2125
7.8063
3.1936
11.6974
12.6485
12.6485
11.6974
2.9458
8.1556
2.2542
1.9829
9.8967
0.336
12.5628
0.2645
8.4971
1.7351
7.2628
-0.2961
-0.6177
7.0701
1.0926
8.1044
2.4502
-2.4512
-2.8555
13.5272
0.1408
6.1057
-2.7484
5.2756
-3.307
3.5309
9.5001
13.6032
-4.8401
10.0427
-3.5558
-1.8338
6.8458
2.917
-5.5297
12.9337
-5.4973
-6.0696
8.6624
6.8149
12.2042
-6.906
5.4674
7.233
7.0477
5.5024
-5.2474
-0.0186
13.8749
-6.5496
-6.8496
3.2938
6.916
-1.7384
6.3854
3.7292
4.6544
-7.6861
-5.6477
-7.2084
-2.3047
6.4203
0.1783
5.7977
-6.0532
5.2139
-8.1405
-4.8631
-6.1931
-1.5492
-9.2526
4.3945
0.2818
-10.2477
-8.8884
-7.1812
-9.4058
-8.2302
-9.8876
-10.8302
-8.4661
0.592
4.1354
-10.3532
-0.3897
4.1322
-11.8254
-7.5415
-1.0455
0.7983
4.8422
3.1694
-11.3524
3.6356
-2.0272
4.5831
2.9102
3.6171
1.312
2.3302
2.7341
-13.4031
1.6187
-12.8172
1.4096
-3.3347
0.6111
6.2778
4.3318
4.6402
5.2121
4.5624
6.8026
6.1153
7.0658
3.6492
4.3377
10.9808
13.2651
12.7774
12.7774
13.2651
11.1605
11.9496
3.0069
3.564
7.7804
8.7295
8.0222
1.9218
1.3647
0.9108
0.8222
1.3244
8.8343
1.1702
1.3853
-0.7413
-0.7983
13.7743
6.906
0.745
1.606
1.4402
7.4916
8.68
3.0151
2.8
7.2052
-2.211
-1.7348
-3.3027
-2.2429
14.0134
12.9117
-0.4169
0.4116
0.6985
6.084
5.4978
-2.6819
6.3121
3.7644
9.2109
10.0277
2.6458
1.6054
-4.8072
10.6292
-4.48
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-4.0565
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2.5011
2.392
-5.8976
-6.085
14.0127
13.4838
-6.1786
1.7331
11.7247
5.0713
6.282
7.4349
-7.1506
-7.5096
6.2179
6.6439
7.8386
7.8867
4.9549
-4.7743
-4.7278
7.3957
14.0843
14.4585
13.6655
6.2862
-6.6051
-6.2461
-1.4714
6.5769
6.9993
4.983
4.1286
4.3258
6.1868
-7.5132
-7.9307
-8.2896
-7.4537
-2.747
-2.8094
-3.6608
1.9438
7.0399
6.442
5.8007
0.0362
-6.1995
-5.6139
4.6043
2.9135
-7.0761
-6.5136
-1.41
-1.3526
-9.6138
-5.3025
-4.4381
-9.4162
4.1997
3.7748
-10.8068
-10.0807
-9.1771
-2.2253
-7.8324
-7.169
-7.7895
4.1384
-9.8041
-10.4781
-9.8968
-10.2712
-10.9973
-0.1926
0.0812
-10.4368
-9.7627
-0.9212
-0.1677
-12.3844
-11.6584
-0.5139
-1.2675
5.4412
2.7311
-11.2689
-11.9429
-7.8562
-8.9283
3.0158
4.178
-9.8776
-2.0378
-2.6395
-12.1521
5.0214
2.3113
0.4394
2.5987
-11.4871
0.7087
1.9049
-8.7529
1.7575
-1.9464
1.3794
0.956
1.7471
2.759
-14.6026
-13.7297
-14.4328
-13.9023
-12.9519
-13.9704
-4.2693
-3.254
-4.5992
-0.8045
-0.3853
5
5
5
5
6
5
6
5
5
6
5
6
6
6
5
5
5
6
5
5
6
6
6
6
6
8
8
8
8
8
8
6
86
92
93
94
103
105
106
111
115
123
126
127
133
135
140
142
143
151
157
160
163
166
168
172
179
180
180
188
189
193
194
197
205
212
98
215
229
112
232
119
116
131
132
266
146
139
288
291
154
158
312
320
169
173
171
176
182
188
189
193
194
195
195
202
0
Compound
Canonicalized
5
2010.09.10
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6890
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
45
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
43
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C119H190N42O37S6/c1-8-56(5)90-112(195)150-67(38-55(3)4)101(184)143-62(29-30-82(121)165)92(175)61(18-12-32-131-116(123)124)94(177)153-75-50-200-201-51-76-108(191)144-63(20-13-33-132-117(125)126)95(178)135-44-86(169)141-69(40-83(122)166)96(179)136-45-85(168)140-68(39-59-25-27-60(164)28-26-59)102(185)154-74-49-199-203-53-78(156-104(187)71(42-89(173)174)149-106(189)73(48-163)151-103(186)70(41-88(171)172)148-99(182)66(22-15-35-134-119(129)130)145-98(181)65(146-107(75)190)21-14-34-133-118(127)128)114(197)160-36-16-23-80(160)110(193)138-43-84(167)139-58(7)93(176)152-77(109(192)159-91(57(6)9-2)113(196)155-76)52-202-204-54-79(157-105(188)72(47-162)142-87(170)46-137-97(74)180)115(198)161-37-17-24-81(161)111(194)147-64(100(183)158-90)19-10-11-31-120/h25-28,55-58,61-81,90-91,162-164H,8-24,29-54,120H2,1-7H3,(H2,121,165)(H2,122,166)(H,135,178)(H,136,179)(H,137,180)(H,138,193)(H,139,167)(H,140,168)(H,141,169)(H,142,170)(H,143,184)(H,144,191)(H,145,181)(H,146,190)(H,147,194)(H,148,182)(H,149,189)(H,150,195)(H,151,186)(H,152,176)(H,153,177)(H,154,185)(H,155,196)(H,156,187)(H,157,188)(H,158,183)(H,159,192)(H,171,172)(H,173,174)(H4,123,124,131)(H4,125,126,132)(H4,127,128,133)(H4,129,130,134)/t56-,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,90-,91-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
QUTMEAKIQRKXFQ-RBAHFHBHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-14.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2992.263486
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C119H190N42O37S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2993.4311
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[C@H](C)[C@H]1C(=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](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCCN)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1430
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2991.260131
204
26
26
0
0
0
0
0
1
1001