16154275
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17
-1
18
-1
21
1
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1
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80
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81
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108
95
109
89
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91
108
109
21
22
21
22
141
140
24
29
32
33
29
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35
26
30
36
50
30
37
51
28
31
39
52
31
38
53
80
81
88
89
90
91
40
46
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49
40
61
41
60
43
62
42
63
41
43
54
57
59
93
55
56
58
92
48
56
49
57
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64
73
65
72
66
74
67
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68
71
95
69
70
94
61
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65
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71
77
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73
82
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150
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110
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113
161
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114
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173
121
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123
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127
129
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133
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149
148
149
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
2
2
2
2
2
1
1
2
2
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
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1
1
1
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1
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2
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2
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2
2
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2
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1
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1
2
1
2
1
2
1
2
1
1
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1
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2
2
2
2
1
1
1
1
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
2
2
1
1
1
1
2
1
1
1
1
1
1
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1
1
1
2
1
2
1
1
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2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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2
1
2
1
1
1
1
1
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1
2
1
2
1
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1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
3
25
26
30
36
50
3
1
26
25
30
37
51
3
1
27
28
31
39
52
3
1
28
27
31
38
53
3
1
44
54
57
59
93
3
1
45
55
56
58
92
3
1
54
44
68
71
95
3
1
55
45
69
70
94
3
1
94
9
55
99
155
3
1
95
10
54
98
154
3
1
1
5
255
1
2
3
4
5
6
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207
11.3852
12.6005
17.1918
16.8233
6.1694
7.6694
11.0712
12.6845
3.2835
11.9282
15.1734
15.9103
6.6934
9.4014
2
11.9475
2.5353
3.6654
3.6486
4.7786
3.475
4.6051
10.3046
10.2604
14.7609
14.5365
8.0357
8.9017
11.1477
15.5419
8.0354
9.53
12.0594
8.9178
10.6617
12.0049
13.655
9.7677
8.0357
13.1743
13.0617
8.9017
9.7677
12.1037
6.1042
8.5146
12.3039
8.0197
11.5677
3.8288
8.3373
7.1257
8.9178
11.7518
5.3444
7.5194
12.8674
7.1176
11.5677
13.5791
10.8376
10.6617
7.1257
5.5561
10.2268
6.5389
9.9058
9.5403
4.918
5.6242
10.084
7.4834
5.5031
7.1176
8.0197
4.5675
8.5378
5.4233
9.3013
11.6854
11.609
7.494
4.54
8.297
6.0867
6.6275
6.3183
16.2147
15.8462
7.0354
8.5354
5.9445
13.1584
3.7658
12.43
4.4474
13.8557
13.4891
3.2888
4.247
14.8397
12.0612
12.9837
17.8646
17.4961
7.6695
6.1694
2.9753
11.2731
4.9954
15.486
3.2984
15.1774
18.4732
18.8417
6.9034
5.5266
10.4895
2.8528
4.795
16.47
3.0981
16.1614
3.8464
16.8077
5.8686
5.9637
4.5418
7.077
2.9208
9.6072
5.1976
5.2258
6.3109
3.899
8.6594
3.6194
8.6407
3.1766
5.3712
4.241
7.6822
4.0624
7.6432
3.6105
6.7126
4.2062
4.941
5.7871
6.5637
6.07
13.6918
12.9384
12.7801
3.1493
13.8862
2.6887
13.5563
13.2212
12.411
12.5181
12.4803
11.6043
17.7312
16.9719
18.0997
17.3404
6.7634
6.5101
7.9477
8.2728
15.2767
5.5835
14.7767
2.8345
18.3413
19.079
18.6051
18.7098
19.4475
18.9736
10.4828
10.168
2.3356
3.4726
5.2589
16.8707
2.5099
16.3708
3.7221
17.4178
5.8561
6.4792
7.6596
4.3298
4.615
5.4379
6.4185
3.2884
4.1252
8.7554
2.5967
8.7023
7.6578
4.6544
7.5106
3.0842
4.2143
1.6601
2.5584
0.866
-0.9883
-2.8544
0.687
3.2163
0.9956
-4.0321
0.3389
3.7237
-2.428
-2.8543
0.2876
-5.4978
2.6106
-6.0832
3.9374
-7.4102
2.9526
-6.4253
2.9551
1.956
2.7411
1.7104
-0.4878
-0.9878
2.4173
2.0313
-1.4883
3.6659
2.2967
2.0537
1.0468
3.843
1.131
-0.4878
0.5122
3.8805
1.9937
1.0122
0.5122
-1.3896
2.3256
3.4861
1.2781
2.5814
0.533
-0.9849
-6.2945
-0.9947
-2.0294
-2.3589
1.6046
3.7933
-0.6813
2.0606
-0.5087
0.0866
3.7647
-1.0225
1.019
3.5692
-4.0622
0.2169
-2.1365
-4.9076
0.6686
-0.2591
-3.1687
-5.7027
-3.4774
-2.0363
-2.5571
-1.8176
-4.5813
-1.2706
-3.8648
3.2604
1.5301
-4.6638
-2.8329
-3.5672
-2.06
-4.0759
-3.0755
2.7711
1.0787
-1.4883
-2.3543
3.9147
-1.186
1.8474
-3.1917
4.471
-2.0029
-3.0126
3.3716
5.4507
-1.8248
4.9512
2.5837
3.2982
1.6058
-3.8544
0.0117
0.0666
-4.7594
6.1141
-2.5878
5.7671
-0.8835
1.3931
3.0855
-4.4971
0.7778
-5.3461
-0.9046
7.0938
-2.4097
6.7468
-0.7053
7.4102
-1.4684
1.7174
-4.1549
0.6041
-5.482
-1.8811
-5.7698
-4.7977
2.4835
-6.1247
1.3702
-6.0147
-2.5955
-5.5159
-2.8259
-5.7826
2.3098
-6.0714
-3.4912
-5.5738
-3.7033
-5.9378
-4.48
-5.1267
-5.6188
3.8826
4.5219
-0.8701
-0.6063
-3.7034
1.913
-3.4887
3.5275
2.3462
3.1564
2.8213
4.5321
5.4081
5.3703
2.1795
1.937
3.8719
3.6294
-0.1661
0.5297
-4.4084
-3.7114
-3.1714
5.9179
-0.4104
5.3558
0.7873
1.2612
1.9989
2.4797
2.9536
3.6913
-5.966
-4.816
-0.5627
-0.9219
7.5051
-2.8828
6.9429
-0.1217
8.0176
-1.3579
-3.5443
1.8251
-5.6941
0.0215
-4.5856
3.0661
-6.7353
1.2625
-2.2369
-6.6272
-3.0454
-4.899
-6.6909
-3.3069
-4.9681
-4.0309
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
25
26
27
28
32
32
33
33
34
34
35
35
36
36
37
37
38
38
39
39
40
42
44
45
46
46
47
47
48
49
50
50
51
51
52
52
53
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
72
73
74
74
75
76
76
77
77
78
79
82
83
84
85
86
94
95
100
100
101
101
110
111
112
113
116
116
117
117
120
121
122
123
126
127
128
129
130
130
131
131
132
133
134
135
136
137
138
139
142
143
144
145
30
30
31
31
40
46
41
47
42
48
43
49
40
61
41
60
43
62
42
63
41
43
93
92
48
56
49
57
58
59
64
73
65
72
66
74
67
75
68
69
61
60
63
62
65
64
67
66
69
68
70
71
77
76
78
79
73
82
83
75
85
84
78
83
79
82
85
84
86
86
87
87
87
99
98
110
112
111
113
120
121
122
123
127
129
126
128
124
125
124
125
133
132
135
134
137
139
136
138
140
141
140
141
142
143
144
145
146
147
146
147
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6350
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
20
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
20
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F3E00000000000000000000001830000183060C183060C183060C000000815400001E00040000000E1CA1980232C8C0104400C91224D24B08820000200200288801006C8A08263688B59982300065E00108E80798D8F18FC8000200001000009000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C127H58N2O20/c1-5-144-111(134)126(112(135)145-6-2)119-97-69-61-59-60-63-67-65(61)93-81(97)77-89-73-75-91-79-83-95(67)117(93)55(37-51(39-115(89,91)117)49-13-9-7-10-14-49)148-57(130)35-45-23-19-43(20-24-45)17-18-44-21-25-46(26-22-44)36-58(131)149-56-38-52(50-15-11-8-12-16-50)40-116-90-74-76-92(116)80-84-96-68-64(60)72-71(63)99(83)121-107(79)87-88(108(80)122(121,100(72)84)127(121,113(136)146-41-47-27-31-53(32-28-47)128(138)139)114(137)147-42-48-29-33-54(34-30-48)129(140)141)104(76)124(103(75)87)123(125(124,109(132)142-3)110(133)143-4)101(73)85(105(77)119)86(102(74)123)106-78(90)82-94(118(56,96)116)66(68)62(59)70(69)98(82)120(106,119)126/h7-16,19-34,37-38,55-56H,5-6,35-36,39-42H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
HFYQCIHJVNGNJI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
18.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1931.361647
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C127H58N2O20
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1931.82082
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC=C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C(=O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=C1%10)C6=C%129)C3=C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC=C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C(=O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=C1%10)C6=C%129)C3=C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
302
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1930.358292
149
10
0
10
0
0
0
0
1
1