16146229
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30
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1
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2
16
-1
17
-1
1
1
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103
16
17
22
23
46
52
47
53
48
55
49
54
56
60
57
61
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62
59
63
20
22
26
21
23
27
20
23
28
21
22
29
80
81
82
83
89
91
88
90
21
24
25
35
37
34
36
31
104
105
30
106
107
33
108
109
32
110
111
32
39
33
38
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112
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113
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114
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116
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118
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120
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121
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123
51
122
49
48
124
125
56
128
129
57
126
127
58
132
133
59
130
131
136
137
134
135
140
141
138
139
64
69
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85
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100
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103
155
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156
97
159
158
99
161
160
102
163
103
162
165
164
6
6
2
2
1
1
1
1
1
1
1
1
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1
1
1
1
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1
1
1
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2
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5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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19
20
21
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102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
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123
124
125
126
127
128
129
130
131
132
133
134
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142
143
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146
147
148
149
150
151
152
153
154
155
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160
161
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163
164
165
3.5
10.5
0.7778
5.8333
8.75
12.8333
1.75
5.25
8.75
1.75
12.25
3.5
8.1667
1.1667
10.5
3.5
10.5
12.5
5.5
1.75
8.75
7
0.6364
3.5
10.5
5.25
8.2727
1.9091
12.25
12.0909
5.8333
12.8333
5.7273
9.5454
3.1818
10.8182
4.4546
7
11.6667
5.4444
13.3636
8.5556
2.3333
3.8889
10.1111
7
10.5
13.2222
3.5
1.1667
8.1667
5.25
8.75
1.75
12.25
5.25
8.75
1.75
12.25
5.25
8.1667
1.1667
12.25
3.5
7.7
0.7
10.5
9.1
5.8333
12.8333
2.1
7.5833
3.5
10.5
0.5833
8.75
4.9
11.9
1.75
7.5
4.0833
11.0833
0.5
6.3
9.9167
2.9167
13.3
5.25
8.5
1.5
12.25
6.4167
9.5
2.5
13.4167
8.75
4.5
11.5
1.75
6.5
12.25
5.25
13.5
6.8882
3.8571
6.6333
8.205
0.3179
2.0654
13.8822
10.8202
8.0897
4.7626
12.4398
6.088
13.2106
8.5962
14.9898
6.9189
6.999
3.8323
11.4746
5.2768
0.1708
7.4307
10.1698
7.1105
3.9812
6.8774
11.0253
13.8704
3.1698
0.1105
10.1698
7.1105
6.6698
3.6105
13.6698
10.6105
3.1698
0.1105
7.4176
10.6138
3.5625
14.423
10.243
6.2237
10.6221
3.2062
7.9271
11.5548
4.5429
14.922
9.5886
6.9627
14.0599
2.681
3.2553
10.0588
1.13
12.8922
12.7047
8.1294
15.1372
5.7282
0
0
-12.35
-13.8
-15.8
-14.15
-16.35
-20.15
-21.8
-22.35
-20
-4.35
-8
-8.35
-4.15
-30
-29.8
-30.35
-30.15
-6.35
-5.8
-2.35
-10.35
-8.15
-8.35
-6.15
-9.8
-10.15
-6
-10.15
-7.8
-8.15
-10.35
-10
-9.8
-10.35
-10
-10.15
-12
-12
-9.8
-12.15
-12.15
-11.8
-11.8
-12.35
-14.35
-12.35
-14.15
-14.35
-14
-16.15
-17.8
-18.35
-16
-18.15
-19.8
-20.35
-18
-22.15
-24
-24.35
-22
-24.15
-26.15
-26.35
-24.35
-25.8
-23.8
-24.15
-26.15
-27.8
-25.8
-26
-28.35
-28
-26
-26.35
-28.15
-30
-28
-28.15
-30.35
-26.35
-28.35
-27.8
-26.15
-28.35
-30.35
-30.15
-27.8
-28.15
-30.15
-29.8
-28
-31.8
-30.35
-30
-32.35
-29.8
-32
-32.15
-30.15
-6.2155
-7.0147
-9.8144
-11.4381
-10.5451
-11.782
-6.1546
-6.8022
-9.2459
-10.2349
-10.5917
-9.8593
-12.5516
-9.7756
-9.5911
-12.7168
-11.6353
-12.8141
-12.7105
-12.6726
-15.6524
-15.465
-18.6197
-17.8
-15.1117
-16.349
-14.9101
-16.2494
-19.1697
-18.35
-20.6197
-19.8
-18.9697
-18.15
-18.8197
-18
-21.1697
-20.35
-23.3779
-25.1704
-25.409
-23.749
-27.3226
-25.0327
-27.3771
-27.3968
-26.1491
-28.2824
-27.5922
-25.9113
-31.7871
-29.6959
-29.5081
-31.4295
-31.4171
-32.7874
-33.8677
-30.8658
-33.5752
-29.6179
-30.2363
-33.7182
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
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
16
16
17
17
18
18
19
19
24
24
25
25
30
30
31
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
60
60
61
61
62
62
63
63
64
65
66
67
68
69
70
71
72
72
73
73
74
74
75
75
76
77
78
79
80
81
82
83
84
85
86
87
96
98
80
81
82
83
89
91
88
90
35
37
34
36
32
39
33
38
41
40
42
43
45
44
46
47
49
48
51
50
50
51
49
48
64
69
65
68
66
71
67
70
77
76
79
78
85
84
87
86
80
89
81
88
82
91
83
90
93
92
95
94
96
97
98
99
92
93
94
95
97
99
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
3120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
14
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFC00000000020000000000000000000162C588103060C183058B000000B1D400001E00000000000C0CE19E06318693081400A803246254008288202122200898203EEC988D66E2C4B19B96382AECC713CAE807B0D0F20EA0000100001840004000020000308000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C84H62N8O10.Zn/c93-81-89-47-51-43-73-74-44-52(51)48-90-82(94)92-50-53-45-75-76(46-54(53)49-91(81)84(92,56-17-5-2-6-18-56)83(89,90)55-15-3-1-4-16-55)102-42-38-98-72-26-14-10-22-60(72)80-64-30-29-63(86-64)79(59-21-9-13-25-71(59)97-37-41-101-75)67-33-31-65(87-67)77(57-19-7-11-23-69(57)95-35-39-99-73)61-27-28-62(85-61)78(66-32-34-68(80)88-66)58-20-8-12-24-70(58)96-36-40-100-74;/h1-34,43-46H,35-42,47-50H2;/q-2;+2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
KCDLDRLPKAQSHX-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1406.388032
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C84H62N8O10Zn
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1408.81868
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C2)C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C6=CC=CC=C6OCCO3)C3=CC=C2[N-]3)C=C5)C2=CC=CC=C2O1)[N-]4)C1=CC=CC=C1OCCO8.[Zn+2]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C2)C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C6=CC=CC=C6OCCO3)C3=CC=C2[N-]3)C=C5)C2=CC=CC=C2O1)[N-]4)C1=CC=CC=C1OCCO8.[Zn+2]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1406.388032
103
0
0
0
0
0
0
0
2
1