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1
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1
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315
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319
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32
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328
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353
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374
14.2173
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12.71
6.1922
6.3142
7.2573
6.3718
13.3453
16.8296
16.3298
7.1921
12.9942
17.8283
16.5827
11.6087
6.0555
4.8225
7.0385
17.5813
10.996
6.259
7.911
13.6295
18.2829
18.3724
18.0349
16.437
8.0975
4.2947
11.2178
19.0335
6.554
19.2816
19.371
4.1714
9.0416
19.8256
3.7746
15.6234
7.3879
5.0439
9.7199
9.087
19.4871
3.4138
3.2859
6.7393
8.7574
7.9069
16.4613
3.5032
8.8483
14.9804
9.228
7.8849
3.6003
6.5581
17.353
5.2936
13.3194
6.153
5.0474
12.352
10.2904
6.5337
7.3516
10.2343
9.259
6.8028
9.3415
12.4875
14.0188
14.2752
14.0063
13.335
12.4646
11.7934
10.5268
10.7891
11.6424
11.9455
10.5861
14.2314
14.5416
8.4095
12.6058
13.3354
12.8492
12.014
11.2281
10.8393
8.0821
14.7206
13.5302
8.5476
8.0857
9.699
9.6943
8.8175
7.223
7.3798
13.2844
13.3179
6.6866
12.8972
13.7258
7.2259
6.256
6.2784
11.3807
10.724
14.506
13.4808
13.2988
6.7953
10.1113
14.8998
14.3175
6.2486
4.928
5.585
6.6358
14.0155
16.4845
15.9023
9.6275
8.8645
9.2966
4.8129
8.108
4.8192
3.4987
7.6103
16.9858
7.8595
11.7271
15.8807
16.1042
12.6261
6.6248
6.6374
5.9649
5.904
6.7787
7.2684
7.8772
13.8792
13.7485
16.3759
16.9589
12.4999
2.5828
7.7424
7.0412
4.8914
5.6382
12.4603
12.591
17.1619
17.025
5.464
6.657
4.2055
5.3143
17.506
18.1743
10.6457
5.6778
8.4763
17.9456
18.0905
18.1101
17.4419
7.7451
7.4775
7.9978
11.5538
11.7893
10.404
18.9582
19.6265
4.9452
19.5634
19.7084
9.3824
16.6844
3.5039
3.6061
9.6615
9.1412
20.4448
3.1589
16.2239
6.7684
6.4632
13.6722
12.6667
8.5446
19.5623
18.8941
2.9441
4.6912
6.5317
8.5568
16.8336
16.0377
3.141
2.9447
10.6218
8.9151
9.4669
8.2772
7.4802
2.9912
3.716
4.2094
20.7669
20.8236
5.9484
6.4458
7.1678
14.5765
2
6.7225
5.3537
4.7227
7.7399
13.8481
13.0394
10.2877
5.2157
5.6674
18.1574
18.7437
5.3434
10.7233
11.4054
7.5039
10.7878
8.0245
7.3211
6.4626
6.2845
9.6209
8.788
9.0622
11.0361
-1.981
-2.6222
-1.9091
-2.5505
1.3474
2.3473
2.653
1.0057
2.8599
-1.516
2.1365
-5.0677
0.2638
-6.6169
-5.3773
-4.0566
3.5344
-5.5975
0.3168
-5.2708
0.5947
-0.8869
-6.8785
3.4832
-7.694
2.7241
-7.8726
-2.5296
-4.7325
-2.1812
-7.3021
-3.0153
-5.9108
-1.4752
4.3842
-6.7076
-7.4512
-0.2626
5.9121
-0.5856
3.5034
5.3215
7.8191
6.2207
8.6541
7.9321
1.4471
1.9656
-0.1459
1.6056
-2.5984
0.4436
-4.5928
-4.4219
-0.1719
-5.052
-2.4436
-5.7451
-3.8234
2.3392
0.425
-6.3114
-4.3025
2.873
3.4892
-1.3152
-4.8783
-8.7943
-1.6925
-6.0004
3.4073
5.9243
3.8503
5.0479
4.7147
7.0753
6.6324
0.8593
1.4471
2.3981
2.3981
1.8887
1.7145
0.3874
2.8692
3.6203
-0.7279
1.9433
1.8223
4.5676
3.424
2.7264
-1.3445
-1.6958
3.4372
3.2956
1.2984
-3.4016
0.9079
-4.0704
1.6519
-4.0749
-4.2779
2.1225
-4.9358
-3.2527
-0.0834
-3.8574
-0.6606
-5.9039
-3.5345
-5.2288
3.1219
1.5938
-5.0909
-1.274
-3.2172
-3.742
-5.4363
-5.637
3.5925
2.0644
-4.8209
-4.6929
3.0638
-5.8207
-4.9325
0.828
-1.5603
-5.3772
1.3392
-4.4061
-6.8205
-6.5754
-6.1494
-2.0149
-0.5943
1.3523
-7.0857
-1.9632
1.4665
-6.0276
-3.183
-3.0949
2.8504
1.5193
-6.2179
-3.7913
2.3617
-7.858
-1.0725
-2.8023
2.4105
2.4984
1.3793
-2.2481
-7.193
2.4633
-4.361
-1.0209
-2.7506
-2.6924
1.0496
-1.8599
-0.3314
4.4086
-5.3309
-3.1811
-6.3058
-6.2013
3.3545
-3.3451
-1.2038
-6.092
3.8729
-5.708
4.9545
0.6311
-7.1724
5.2286
0.0671
4.3616
-4.3276
-7.0755
4.502
3.8278
6.4743
4.339
2.8585
6.8619
7.1079
5.493
6.1388
8.1063
6.9587
6.9747
8.5569
0.3963
0.9102
1.6993
2.5271
3.0148
3.0148
2.5271
2.391
3.4132
2.5943
3.0329
2.4888
0.1577
-0.5113
2.0594
2.816
3.3022
4.0319
4.7662
5.1549
4.369
2.3253
-1.5556
-1.4688
2.2022
3.8054
3.0012
3.878
3.8733
3.6485
2.7858
-3.2183
-3.3388
0.9171
-4.3617
-3.5179
1.8496
1.1638
0.6474
-5.1516
-5.2239
-3.7027
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-0.8872
-6.4382
-2.9449
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3.4498
0.9741
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-3.2811
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-6.2345
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4.2122
1.7366
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-5.8097
-6.4614
-2.8172
-2.1579
-5.9915
1.7833
-6.8315
-6.1076
-6.9823
-7.0433
-7.4404
-6.8095
-6.4646
-5.6784
-2.4374
-1.4085
-6.279
3.2066
1.6378
1.9537
-3.917
2.6421
-6.7705
-7.5568
0.3495
1.0321
-2.9974
-3.0323
-3.156
-2.7173
0.9039
1.3383
-6.7294
-3.5754
2.1071
-0.5523
-3.3545
3.0259
2.5915
-0.0172
1.3712
0.7674
-7.714
-6.9526
-6.9299
1.8479
2.2823
-4.7243
-0.4686
-3.2708
2.7733
3.7321
-1.7549
-2.4377
1.0576
1.6615
-1.8279
-0.2585
4.2542
-5.3562
-5.2825
-9.2731
-8.896
-6.5016
3.9699
3.5355
-3.7498
-1.3755
-5.5078
-6.6154
5.4503
5.4073
1.1343
0.3618
-8.4772
-7.7888
-7.2136
4.8417
4.8313
-4.4433
-4.9367
-4.212
3.9598
2.8874
-6.9631
-7.6852
-7.1878
6.4203
-3.42
3.3094
-6.3827
4.0696
-8.0533
6.7981
5.9211
-0.8718
2.2618
2.8666
5.667
4.7673
5.085
7.5517
7.6909
6.7398
7.8269
7.202
7.315
7.493
6.6345
9.1104
8.8362
8.0034
9.2731
3
3
3
3
3
3
8
8
8
8
3
3
3
3
8
8
8
8
8
8
8
8
3
3
3
3
8
8
3
3
3
3
8
8
8
8
3
3
3
3
3
3
3
3
3
3
3
78
82
87
89
98
99
103
103
104
104
105
108
109
110
111
112
113
114
118
119
121
122
123
129
130
131
140
140
141
147
148
149
151
152
160
161
162
165
166
167
170
172
174
186
191
193
194
79
85
93
92
100
101
111
112
113
114
115
106
116
14
118
119
121
122
124
124
125
125
126
136
135
138
151
152
146
157
143
155
160
161
164
164
168
178
177
176
179
32
33
189
195
196
45
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6490
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
39
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
29
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE007000000000000000000000000001600000003060C0000000000000015000001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C120H177N31O40S6/c1-54(2)37-73-120(191)151-36-20-26-83(151)113(184)143-81-52-196-194-50-79-108(179)132-69(38-62-21-14-12-15-22-62)102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88(164)145-92(58(8)155)116(187)127-57(7)96(167)140-77-48-192-193-49-78(129-87(163)43-126-114(185)90(55(3)4)147-119(190)95(61(11)158)148-104(175)70(133-110(81)181)39-63-23-16-13-17-24-63)111(182)149-94(60(10)157)118(189)144-82(112(183)150-93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(101(172)141-79)31-33-84(122)160)53-197-195-51-80(142-107(178)75(46-153)137-100(171)67(32-34-89(165)166)128-86(162)42-125-98(77)169)109(180)134-71(40-64-27-29-65(159)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-83,90-95,152-159H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,124,168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131,176)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,177)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,164)(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
HLXPUKTVQPHDNH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
-8.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2885.11269
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C120H177N31O40S6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2886.26308
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)CO)CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)CO)CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
1270
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2884.109336
197
29
0
29
0
0
0
0
1
1001