16155884
1
2
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8
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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
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
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
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40
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41
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42
42
43
43
44
44
45
46
49
49
50
50
51
51
52
52
53
53
54
54
55
56
57
58
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60
61
61
62
62
63
63
64
64
65
66
67
67
68
68
69
70
71
72
73
74
75
75
76
76
77
78
79
80
81
82
83
84
85
86
87
88
89
89
90
90
91
103
103
103
104
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128
129
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131
132
132
133
133
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134
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135
136
136
136
137
138
139
139
139
140
140
140
141
142
143
143
144
144
145
145
146
146
147
147
148
148
95
103
96
104
97
105
98
106
99
107
100
108
101
109
102
110
95
96
97
98
99
100
101
102
127
145
147
128
146
148
129
143
147
130
144
148
23
29
33
35
24
30
34
36
29
37
43
30
38
44
27
31
39
41
28
32
40
42
31
49
51
32
50
52
95
97
96
98
99
101
100
102
45
57
46
58
53
55
54
56
47
63
48
64
46
61
45
62
48
67
47
68
59
65
60
66
47
48
69
75
70
76
73
79
74
80
56
57
55
58
59
60
71
72
77
78
69
72
70
71
65
81
66
82
85
86
73
82
74
81
83
84
78
77
89
90
79
87
80
88
83
84
91
92
93
94
85
86
87
88
93
94
92
94
91
93
92
111
149
150
112
151
152
113
153
154
114
155
156
115
157
158
116
159
160
117
161
162
118
163
164
165
166
167
168
169
170
119
121
120
122
171
172
173
174
175
176
123
125
124
126
131
135
132
136
127
177
128
178
133
139
134
140
129
179
130
180
137
138
141
142
137
181
138
182
141
183
142
184
185
186
187
188
189
190
143
144
191
192
193
194
195
196
145
146
197
198
199
200
201
202
203
204
205
206
207
208
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
2
1
1
2
1
2
2
1
1
2
2
1
2
1
1
2
1
2
1
1
2
1
2
1
2
1
2
1
1
2
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
2
2
1
1
2
2
2
1
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
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
2
2
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
1
1
1
1
1
1
1
1
1
1
1
21
23
29
33
35
3
1
22
24
30
34
36
3
1
23
21
29
37
43
3
1
24
22
30
38
44
3
1
25
27
31
39
41
3
1
26
28
32
40
42
3
1
27
25
31
49
51
3
1
28
26
32
50
52
3
1
29
21
95
23
97
2
1
30
22
96
24
98
2
1
31
25
99
27
101
2
1
32
26
100
28
102
2
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
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
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
139
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
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
9.5
4.75
14.25
7.4643
8.55
2.5
12.35
4.5
3.1667
6.1071
17.4167
8.8214
10.45
3.5
14.25
5.5
18.3667
17.1
16.9643
4.75
3.1667
5.7
9.5
6.9667
13.5
0.7308
14.5
0.6333
9.5
8.2333
14.25
1.9
1.5833
8.2333
4.75
5.1154
7.9167
7.5
13.3
1.0556
11.5357
9.5
11.0833
6.9667
1.0556
10.7667
9.5
11.5
14.5667
0.6333
15.5
1.9
5.2778
7.3889
7.3889
5.2778
3.1667
8.0385
13.7222
6.5769
12.0333
2.1923
11.6111
10.5
15.8333
9.5
9.5
9.5
13.3
3.1667
3.1667
12.4231
15.6071
9.5
14.5667
0.5
13.7222
3.6538
15.8333
1.5
11.6111
10.1786
13.8846
4.4333
15.8333
5.7
15.3462
6.5
12.8929
10.7667
12.0333
12.5
10.9615
3.3929
4.75
8.5
15.8333
9.5
11.6111
3.1667
13.7222
4.4333
14.25
5.2778
17.9444
7.3889
11.6111
0.6786
13.7222
2.0357
15.8333
4.75
17.9444
6.65
17.4167
1.0556
15.8333
3.1667
16.8077
7.3889
18.2692
9.5
18.05
0.95
16.15
2.85
18.3667
14.25
15.8333
5.2778
15.8333
7.9167
17.9444
1.0556
17.1
11.0833
17.1
13.3
17.9444
3.1667
18.3214
1.5833
16.5
5.7
17.5
1.9
18.5
9.5
15.9269
13.2122
6.7607
3.4806
19.7173
18.5282
8.6754
5.6264
10.1099
12.3631
-0.4736
-0.9468
12.0461
13.9685
1.0326
0.5066
14.5365
17.0778
17.1302
3.0121
4.2914
6.4879
16.8312
19.116
18.0021
-0.7107
1.3885
2.8218
20.0549
8.5697
17.9467
1.2004
14.0468
6.5821
16.1498
-0.7202
15.319
17.3421
18.881
10.2277
12.664
11.939
16.1491
17.8583
19.7398
2.0336
4.562
4.2997
15.0425
18.2971
3.9841
5.9881
16.0469
16.0863
0.1125
1.994
19.6689
16.7532
8.248
9.8629
0
-22
-8.35
-22.15
-26.35
-19.8
-25.8
-20.35
-4.35
-22.35
-8.15
-21.8
-26.15
-20
-26
-20.15
-17.8
-32.35
-22.35
-30.15
-6.35
-16.35
-6.15
-18.15
-20.15
-14.35
-19.8
-16.35
-4.15
-17.8
-21.8
-16.15
-8.35
-15.8
-8.15
-14
-7.8
-20
-17.8
-12.35
-22.35
-12.35
-8
-16.15
-10.35
-18.35
-10.35
-20
-18
-18.35
-20
-18.15
-9.8
-12
-10
-11.8
-10.15
-14.15
-9.8
-14.35
-16.15
-14.15
-10.15
-19.8
-10
-18
-24.35
-13.8
-15.8
-15.8
-12.15
-14.35
-22
-16
-16
-20.35
-11.8
-13.8
-18.35
-20.15
-12.15
-22
-14.15
-16
-12
-18.35
-13.8
-19.8
-22.15
-16.35
-18.15
-20.35
-14
-21.8
-2.35
-20.35
-5.8
-20.15
-24.15
-17.8
-23.8
-18
-2.15
-23.8
-10.35
-24
-28.15
-22.35
-27.8
-22.15
-3.8
-25.8
-12.35
-26
-30.15
-24.35
-28
-24.15
-14
-28
-14.35
-28.35
-26.15
-26.35
-26.35
-26.15
-15.8
-30.35
-24
-27.8
-16.35
-29.8
-24.35
-28.35
-16.15
-30
-18.15
-32
-28.35
-28.15
-22.15
-30.35
-20.35
-32.15
-20.15
-32.35
-19.8
-31.8
-1.5031
-3.6175
-24.8157
-23.8245
-10.6459
-8.6501
-25.2552
-23.6477
-29.1384
-26.5175
-20.9704
-23.1173
-28.449
-29.5804
-20.6586
-23.0947
-5.0445
-5.0969
-2.5555
-25.3414
-27.5379
-26.2586
-31.8494
-30.7354
-28.4506
-24.6829
-26.1163
-24.0171
-14.1455
-29.8879
-26.4
-26.8638
-16.5475
-31.004
-24.2502
-28.6281
-16.3921
-17.931
-15.9079
-31.5806
-30.8557
-28.4194
-28.2639
-30.1453
-28.4361
-29.5453
-29.283
-26.7547
-19.2983
-20.3843
-32.685
-33.9241
-19.0922
-21.26
-32.5378
-34.1449
-21.1654
-19.3767
-33.0897
-30.0396
3
3
3
3
3
3
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
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
8
8
8
21
22
23
24
25
26
27
28
33
33
34
34
35
35
36
36
37
37
38
38
39
39
40
40
41
41
42
42
43
43
44
44
45
46
49
49
50
50
51
51
52
52
53
53
54
54
55
56
57
58
59
60
61
61
62
62
63
63
64
64
65
66
67
67
68
68
69
70
71
72
73
74
75
75
76
76
77
78
79
80
81
82
83
84
85
86
87
88
89
89
90
90
91
113
113
114
114
117
117
118
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
35
36
43
44
41
42
49
50
45
57
46
58
53
55
54
56
47
63
48
64
46
61
45
62
48
67
47
68
59
65
60
66
47
48
69
75
70
76
73
79
74
80
56
57
55
58
59
60
71
72
77
78
69
72
70
71
65
81
66
82
85
86
73
82
74
81
83
84
78
77
89
90
79
87
80
88
83
84
91
92
93
94
85
86
87
88
93
94
92
94
91
93
92
119
121
120
122
123
125
124
126
131
132
127
128
133
134
129
130
137
138
141
142
137
138
141
142
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
6510
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
20
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FBE00000000000000000000001830000183060C183C78F1E3060C000000015400001E00000000000E08E1980633C8C3000400880224D24800820000210200008801086C88882636C8F1998630086DE003C8E827B8C8F08FC8000240001200009000048000240001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C128H60N4O16/c1-9-141-109(133)125-113(137)145-25-39-17-43-35(13-31(39)5)21-131-29-129(43)23-37-15-33(7)42(20-45(37)131)28-148-116(140)128(112(136)144-12-4)120-98-71-55-49-47-52-53-54-51-48-50-56-58-60-64-82-74(58)94-66(50)70(54)96-68(52)78-62(47)80(71)102(120)90-92-106(82)124(104(78)90)118(94,96)126(124,110(134)142-10-2)114(138)146-26-40-18-44-36(14-32(40)6)22-132-30-130(44)24-38-16-34(8)41(19-46(38)132)27-147-115(139)127(111(135)143-11-3)119-97-72(56)79-61(48)77-67(51)95-69(53)65(49)93-73-57(55)59-63-81(73)105-91(89(101(79)119)103(77)123(105,125)117(93,95)125)107-83(63)87-85(75(59)98)100-88(84(64)108(92)122(100,120)128)86(76(60)97)99(87)121(107,119)127/h13-20H,9-12,21-30H2,1-8H3/t117?,118?,119?,120?,121?,122?,123?,124?,125-,126-,127-,128-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WIWBAMKDWLKITK-ACGRAFOTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
21.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1909.403787
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C128H60N4O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1909.8632
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C12C(=O)OCC3=C(C=C4CN5CN(C4=C3)CC6=CC(=C(COC(=O)C7(C89C73C4=C7C%10=C%11C%12=C4C4=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C3%14)C3=C%10C7=C%10C%14=C3C%16=C3C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10=C%11C%12=C7C12C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11C2(C(=O)OCC2=C(C=C%12CN%14CN(C%12=C2)CC2=CC(=C(COC(=O)C%12(C33C%15%12C9=C9C%13=C(C7=C8C%11=C%104)C(=C%181)C9=C3%17)C(=O)OCC)C=C2%14)C)C)C(=O)OCC)C(=O)OCC)C=C65)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)[C@@]12C(=O)OCC3=C(C=C4CN5CN(C4=C3)CC6=CC(=C(COC(=O)[C@]7(C89C73C4=C7C%10=C%11C%12=C4C4=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C3%14)C3=C%10C7=C%10C%14=C3C%16=C3C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10=C%11C%12=C7C21C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11[C@@]2(C(=O)OCC2=C(C=C%12CN%14CN(C%12=C2)CC2=CC(=C(COC(=O)[C@@]%12(C33C%15%12C9=C9C%13=C(C7=C8C%11=C%104)C(=C%181)C9=C3%17)C(=O)OCC)C=C2%14)C)C)C(=O)OCC)C(=O)OCC)C=C65)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
223
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1908.400432
148
12
4
8
0
0
0
0
1
1