16148609
1
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8
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6
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6
6
6
6
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
6
6
7
7
8
8
9
10
11
12
13
14
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58
59
60
61
61
62
62
63
63
64
64
65
66
67
68
69
69
70
70
71
72
89
89
89
90
90
90
91
91
91
92
92
92
93
93
94
94
95
96
97
97
97
98
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98
99
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99
100
100
100
101
101
101
102
102
102
103
103
103
104
104
104
105
105
105
106
106
106
107
107
107
108
108
108
109
109
110
110
111
111
111
112
112
112
113
113
113
114
114
114
115
115
115
116
116
116
117
117
118
118
119
119
120
120
121
121
122
122
123
124
125
126
82
99
81
100
83
101
84
102
85
103
86
104
87
105
88
106
81
82
84
83
85
86
88
87
18
25
29
30
25
31
32
20
27
34
38
27
33
37
22
26
36
40
26
35
39
24
28
41
42
28
43
44
81
82
85
86
83
84
87
88
50
60
49
59
51
57
52
58
50
61
49
62
52
64
51
63
53
65
54
66
56
68
55
67
53
72
54
71
55
70
56
69
47
73
75
90
48
74
76
89
78
80
92
77
79
91
50
52
54
56
60
75
59
76
74
73
65
73
66
74
67
75
68
76
80
79
78
77
71
77
72
78
79
80
94
129
130
93
127
128
95
131
132
96
133
134
96
98
95
97
136
135
107
139
140
108
137
138
109
141
142
110
143
144
111
145
146
112
147
148
113
149
150
114
151
152
116
155
156
115
153
154
117
157
158
118
159
160
120
122
119
121
163
164
165
166
167
168
169
170
171
161
162
172
173
174
175
176
177
178
123
125
124
126
124
179
123
180
126
181
125
182
184
183
186
185
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
2
1
2
1
2
1
2
2
1
2
1
2
1
2
1
1
2
1
2
1
2
1
2
2
1
2
1
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
2
1
2
1
2
1
2
1
1
1
1
1
2
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
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
1
1
1
1
1
1
2
1
2
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
2
1
2
1
1
1
1
1
19
20
27
34
38
3
1
20
19
27
33
37
3
1
21
22
26
36
40
3
1
22
21
26
35
39
3
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
9.5
10.6875
0.5
2.5
12.5
14.5
2.375
11.875
13.0625
3.1667
3.5
1.5
13.5
15.5
16.625
7.125
1.9
5.7
5.1154
0.7308
9.5
12.4231
7.9167
17.4167
9.5
10.6176
0.5588
9.5
1.1875
3.5625
5.9375
8.3125
0.95
4.75
12.35
8.55
1.6765
6.1471
13.9706
11.7353
4.5
9.5
16.5
17.5
3.6538
8.0385
3.9118
8.3824
4.75
0.95
8.55
12.35
2.7941
8.3824
15.0882
16.2059
10.45
14.25
6.65
2.85
2.1923
6.5769
10.9615
13.8846
2.7941
7.2647
12.8529
15.0882
11.5
6.5
10.5
5.5
2.85
6.65
10.45
14.25
10.6176
5.0294
9.5
3.9118
9.5
4.75
0.5588
1.6765
12.8529
13.9706
4.75
14.25
9.5
5.0294
11.7353
6.1471
7.2647
18.4412
18.4412
7.5
18.2692
8.5
14.25
16.15
1.5833
4.75
11.0833
14.25
4.75
14.25
18.05
18.5
15.8333
16.15
1.9
5.7
13.3
17.1
14.25
4.75
18.05
17.3235
15.3462
13.3
16.8077
17.1
15.4375
16.2059
17.8125
17.3235
3.0101
6.528
7.6151
9.8959
10.1649
12.3129
8.1578
4.6119
8.2353
19.8226
6.5642
8.879
20.1195
16.2393
16.1521
13.0729
18.1747
16.6227
3.5569
-0.3475
6.788
3.0715
9.5475
9.7301
12.2847
13.3807
16.2201
15.2631
6.7334
5.6671
16.2517
20.0862
18.964
20.3744
15.9289
18.7688
-0.1136
2.2188
3.9136
3.8585
6.5747
7.5415
11.9343
14.8136
14.6657
18.2711
12.2113
14.25
16.2887
2.7113
4.75
6.7887
13.31
11.2614
18.7455
18.9494
14.3597
16.776
19.346
19.7833
0
-8.35
-20.35
-19.8
-20.35
-19.8
-28.35
-27.8
-8.15
-4.35
-20
-20.15
-20.15
-20
-28
-28.15
-6.35
-6.15
-14
-14.35
-13.8
-14.35
-21.8
-22.15
-4.15
-16.15
-16.35
-23.8
-8.35
-8.15
-7.8
-8
-12.35
-11.8
-11.8
-12.35
-16.15
-16.15
-16.35
-15.8
-20.35
-20.15
-20.35
-20.15
-13.8
-14.15
-16
-16
-9.8
-10.35
-10.35
-9.8
-17.8
-18
-18.15
-17.8
-10.15
-10
-10
-10.15
-14.15
-14.35
-14
-14.15
-15.8
-15.8
-16
-16.15
-20
-19.8
-19.8
-20.15
-12.15
-12
-12.15
-12
-18.15
-18.35
-18.35
-18
-5.8
-2.35
-18.35
-18.15
-18
-18.35
-26.35
-26.15
-16.35
-16.35
-17.8
-18.15
-17.8
-16.35
-18.35
-20
-14.35
-20.35
-2.15
-10.35
-22.35
-22.15
-22
-22.35
-30.35
-30.15
-12.15
-19.8
-3.8
-12.35
-24.35
-24.15
-24
-24.35
-32.15
-32.35
-10.15
-18
-13.8
-6
-14
-6.35
-7.8
-15.8
-8
-16
-16.6304
-14.9678
-17.1268
-18.3499
-19.1
-15.8449
-17.8139
-19.4914
-21.9015
-19.8493
-20.9895
-22.3531
-15.206
-14.5384
-1.4162
-3.8145
-10.588
-8.3669
-22.8612
-23.0043
-22.0958
-23.3071
-20.6593
-23.5248
-21.808
-24.1941
-30.6742
-28.3809
-30.8213
-28.5292
-11.1897
-12.0488
-21.7852
-18.9981
-26.0188
-25.5211
-24.6688
-26.3636
-24.0312
-25.0247
-25.9915
-23.2753
-25.5136
-25.3657
-22.4864
-22.6812
-32.15
-34.1887
-32.15
-32.35
-34.3887
-32.35
-13.6979
-6.0155
-13.3667
-5.4921
-16.6647
-6.2622
-15.7434
-7.4782
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
19
20
21
22
29
29
30
30
31
31
32
32
33
33
34
34
35
35
36
36
37
37
38
38
39
39
40
40
41
41
42
42
43
43
44
44
49
51
53
55
57
57
58
58
59
60
61
61
62
62
63
63
64
64
65
66
67
68
69
69
70
70
71
72
109
109
110
110
117
117
118
118
119
120
121
122
27
27
26
26
50
60
49
59
51
57
52
58
50
61
49
62
52
64
51
63
53
65
54
66
56
68
55
67
53
72
54
71
55
70
56
69
50
52
54
56
60
75
59
76
74
73
65
73
66
74
67
75
68
76
80
79
78
77
71
77
72
78
79
80
120
122
119
121
123
125
124
126
124
123
126
125
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5290
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
16
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
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3E00000000000000000000001830000183060C183060C183060C000000815400001A00000000000E00A09802320880000400880220D2080002000020000008880100088808263688311882300025E00108A80788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C110H60O16/c1-7-119-87(111)107(88(112)120-8-2)99-71-39-41-65-45-49-69-53-51-67-47-43-63(39)95(65)27-25-35(29-97(67,69)95)19-13-33-15-21-37(22-16-33)31-125-93(117)110-94(118)126-32-38-23-17-34(18-24-38)14-20-36-26-28-96-64-40-42-66(96)46-50-70-54-52-68(98(70,96)30-36)48-44(64)76-56(72(40)99)55(71)75(43)101-79(47)59-60(80(48)102(76,101)108(101,89(113)121-9-3)90(114)122-10-4)84(52)105(110,83(51)59)106(110)85(53)61-62(86(54)106)82(50)104-78(46)58-57(73(41)100(99,107)74(42)58)77(45)103(104,81(49)61)109(104,91(115)123-11-5)92(116)124-12-6/h15-18,21-26H,7-14,19-20,27-32H2,1-6H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
CBXATZVUTMZZBP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
13.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1637.391491
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C110H60O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1637.6438
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1(C23C14C5=C6C7=C4C8=C9C1=C7C47C%10=C1C1=C%11C%12=C%13C11C99CC=C(C1)CCC1=CC=C(COC(=O)C%14%15C(=O)OCC%16=CC=C(CCC%17=CCC%18%19C%20=C%21C5=C%18C5=C6C4(C7(C(=O)OCC)C(=O)OCC)C4=C5C5=C6C7=C(C%195C%17)C5=C%17C%18=C7C%14(C%12=C%18C7=C%13C%12=C%13C77C%17(C7(C(=O)OCC)C(=O)OCC)C(=C5%20)C(=C%212)C%13=C3C8=C9%12)C%152C6=C4C%10=C2%11)C=C%16)C=C1)C(=O)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1(C23C14C5=C6C7=C4C8=C9C1=C7C47C%10=C1C1=C%11C%12=C%13C11C99CC=C(C1)CCC1=CC=C(COC(=O)C%14%15C(=O)OCC%16=CC=C(CCC%17=CCC%18%19C%20=C%21C5=C%18C5=C6C4(C7(C(=O)OCC)C(=O)OCC)C4=C5C5=C6C7=C(C%195C%17)C5=C%17C%18=C7C%14(C%12=C%18C7=C%13C%12=C%13C77C%17(C7(C(=O)OCC)C(=O)OCC)C(=C5%20)C(=C%212)C%13=C3C8=C9%12)C%152C6=C4C%10=C2%11)C=C%16)C=C1)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
210
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1636.388136
126
4
0
4
0
0
0
0
1
1