22835058
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30
8
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1
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1
1
1
1
1
1
2
16
-1
19
-1
2
3
4
4
5
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7
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103
22
23
46
52
47
53
48
55
49
54
56
60
57
61
58
62
59
63
20
22
26
21
23
27
20
23
28
21
22
29
88
89
91
93
90
92
94
95
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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40
42
112
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113
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114
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115
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117
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116
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48
118
51
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
65
68
66
71
67
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73
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72
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79
74
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81
143
80
142
83
145
82
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88
91
89
90
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92
95
85
146
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86
152
87
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156
96
97
98
99
100
101
102
103
97
159
158
100
161
101
160
163
162
103
165
164
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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1
1
2
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2
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1
1
1
2
1
2
1
1
1
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1
1
1
1
1
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2
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1
2
1
1
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1
2
1
1
1
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2
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1
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1
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1
2
2
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1
1
2
1
2
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
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140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
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
5.5
12.5
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
6.3
9.9167
2.9167
13.3
6.4167
9.5
2.5
13.4167
7.5
4.0833
5.25
8.5
0.5
11.0833
12.25
1.5
8.75
4.5
6.5
12.25
1.75
11.5
13.5
5.25
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
13.3765
8.112
9.929
1.3289
5.0439
14.9956
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
-30.15
-30.35
-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
-26.35
-28.35
-27.8
-26.15
-28.15
-30.15
-29.8
-28
-30
-28
-28.35
-30.35
-30.35
-28.15
-27.8
-30.15
-31.8
-30.35
-29.8
-32
-32.35
-30
-30.15
-32.15
-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
-33.1912
-30.0989
-30.4691
-33.9345
-33.7765
-30.8216
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
88
89
94
95
96
102
88
89
91
93
90
92
94
95
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
81
80
83
82
88
91
89
90
93
94
92
95
85
84
87
86
84
85
86
87
96
97
102
103
97
103
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
2510
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
00000371F07FFC00000000020000000000000000000162C58B163060C183058B00000001FE00001E00000000000C0CE19E0631C6B3081400A803246254008288202122200898203EEC988D66E2C4F1DB963C2AECC713CAE807B0D0F20EA0000100001840004000020000308000000000000000
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
149
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