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101
108
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107
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234
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120
131
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128
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124
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129
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132
129
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2
2
2
2
2
2
2
1
1
2
2
2
2
2
2
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
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1
1
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1
2
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2
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46
20
48
64
135
1
1
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21
51
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134
1
1
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23
52
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139
1
1
53
25
56
61
144
1
1
55
22
65
70
147
1
1
60
24
66
78
154
1
1
71
27
72
89
173
1
1
75
29
96
77
181
2
1
80
30
85
99
187
1
1
82
28
102
92
188
2
1
91
37
98
100
202
1
1
104
32
116
114
221
2
1
117
40
120
131
241
1
1
1
5
255
1
2
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254
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269
17.7953
7.3356
10.0677
18.2639
6.8671
15.0632
9.5991
15.0632
12.7998
12.7998
15.5318
12.3312
15.5318
18.2639
2.5369
10.0677
20.8619
6.4696
7.3356
19.9959
9.0677
5.135
16.0632
7.8671
11.7998
17.2639
14.5318
10.5991
13.3312
17.2639
14.5318
11.7998
4.7376
19.5273
8.7331
13.9569
19.9959
9.2017
16.689
9.0677
10.4651
9.5991
6.4696
5.6036
7.3356
19.1299
8.2017
19.1299
19.9959
16.9292
8.2017
16.9292
10.9337
7.3356
6.001
10.9337
17.7953
17.7953
7.3357
8.7331
10.0677
10.0677
6.4696
18.2639
6.001
8.7331
19.9959
20.8619
17.7953
6.8671
13.6658
13.6658
10.0677
12.7998
14.1972
7.8671
15.0632
9.5991
5.6036
16.3978
5.135
11.4651
18.6613
16.3978
16.3978
9.2017
12.7998
7.8671
12.7998
15.5318
19.1299
12.3312
12.7998
11.9337
15.5318
14.1972
13.6658
19.1299
15.5318
18.2639
15.4288
11.4651
18.2639
10.9337
5.135
4.269
14.4502
14.624
18.1608
17.1823
17.3561
4.269
3.403
10.0677
16.0966
10.9337
8.2017
3.403
14.1396
8.2017
18.8286
15.7859
16.8716
14.8074
7.3356
20.8619
9.5991
18.518
17.5395
7.3356
7.3357
21.728
6.4696
8.7386
19.6668
18.9178
18.5193
19.459
16.3923
8.8123
8.4137
16.7172
16.3187
11.4707
7.7342
6.9371
5.4641
11.1458
11.5443
20.5328
9.6046
18.0073
18.4058
9.27
9.8556
9.4571
5.672
6.0711
6.8682
6.6116
6.2131
16.6001
8.9451
9.3437
20.5519
21.3989
21.1719
20.6159
19.9959
19.3759
17.5832
17.1847
14.2027
14.2764
13.8778
8.404
10.2798
10.6783
12.7998
12.3367
13.6603
7.655
7.2565
17.8008
6.0021
5.2051
16.9348
10.9282
19.0598
18.2628
15.9993
16.7964
16.6099
17.0084
15.0687
11.136
8.9896
8.5911
13.8681
7.2565
7.655
19.6668
11.6237
11.3968
12.2437
13.4198
12.7998
12.1798
13.5866
13.9851
14.0643
13.2673
19.7405
19.3419
17.8008
15.0687
12.0851
11.4651
10.8451
12.3367
11.4707
5.672
4.269
14.4962
4.2006
4.7376
20.0643
19.5273
8.7331
13.3406
19.9959
8.6647
9.7386
17.2282
4.269
2.866
16.7033
10.3137
10.9337
11.5537
8.7386
16.0726
13.5329
9.6046
8.8123
8.4137
15.0632
19.4353
16.2
16.265
14.6148
6.7251
7.1236
18.932
17.3469
7.9462
7.5477
21.418
22.2649
22.038
2
11.0021
10.4651
5.9327
10.136
5.9327
5.6036
5.0667
7.3356
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0.8849
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5.3849
7.8849
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2.8849
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6.8849
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9.3849
6.3849
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10.8849
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7.1949
8.4675
7.7772
8.6949
0.1949
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1.4675
0.7772
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0.1949
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0.8023
1.4925
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7.348
7.5749
8.4218
9.3849
10.0049
9.3849
2.9675
2.2772
7.1949
7.7772
8.4675
0.1949
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7.7649
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7.1949
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0.1949
3.3598
3.3598
5.9099
5.9099
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-8.5075
6.0749
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0.1949
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8.4218
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7.348
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0.8849
1.5049
0.8849
7.1949
6.0749
2.6949
0.2649
-8.1033
-5.8051
-6.7351
2.6949
1.7649
-4.2351
-9.3801
-8.2351
-11.9251
-11.9251
-6.6269
3.5049
1.0749
-10.7203
5.3849
4.7649
5.3849
7.1949
-5.3502
-11.3884
6.0749
7.7772
8.4675
-2.7351
-4.01
-12.2601
-3.3418
-12.5942
8.4926
7.8023
-2.4701
-2.136
9.2772
9.9675
-8.1521
-7.9251
-7.0782
2.5749
-3.3051
-4.2351
9.5749
-1.8051
6.5749
12.0049
11.0749
12.0049
8
8
8
8
6
6
5
5
5
5
6
6
5
8
8
5
6
8
8
8
8
8
8
5
8
8
8
8
8
8
8
8
8
6
8
8
8
8
8
36
36
39
39
46
47
50
53
55
60
71
75
80
81
81
82
91
95
95
101
101
103
103
104
105
106
107
109
109
110
112
113
115
117
119
121
122
123
128
107
108
110
111
20
21
23
25
22
24
27
29
30
105
106
28
37
101
108
107
115
109
111
32
112
113
119
110
121
123
118
118
122
40
124
128
124
129
129
0
Compound
Canonicalized
5
2012.11.26
0
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
3800
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
24
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
29
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
63
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFE00000000000000000000000000000162C000003060C000000000005801FE00001E00100800000D2CE19E063FCEF2C99200A80335F77C00828020B1222009D9A1BE6C988A76F6C299B394700866F613D8D80798D9E28EA0000000000200004000000000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C88H136N26O19/c1-48(2)38-66(76(122)100-46-73(119)106-67(39-49(3)4)82(128)103-50(5)74(120)110-65(86(132)133)28-19-37-97-88(94)95)111-80(126)63(26-14-17-35-91)109-85(131)71(47-115)114-75(121)51(6)102-78(124)64(27-18-36-96-87(92)93)108-83(129)68(40-53-29-31-56(117)32-30-53)112-81(127)62(25-13-16-34-90)107-79(125)61(24-12-15-33-89)105-72(118)45-101-77(123)69(41-54-43-98-59-22-10-8-20-57(54)59)113-84(130)70(104-52(7)116)42-55-44-99-60-23-11-9-21-58(55)60/h8-11,20-23,29-32,43-44,48-51,61-71,98-99,115,117H,12-19,24-28,33-42,45-47,89-91H2,1-7H3,(H,100,122)(H,101,123)(H,102,124)(H,103,128)(H,104,116)(H,105,118)(H,106,119)(H,107,125)(H,108,129)(H,109,131)(H,110,120)(H,111,126)(H,112,127)(H,113,130)(H,114,121)(H,132,133)(H4,92,93,96)(H4,94,95,97)/t50-,51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MOXHERJZICPFHJ-OESUGZEZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1861.047506
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C88H136N26O19
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1862.18424
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
748
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1861.047506
133
13
13
0
0
0
0
0
1
998