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35
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33
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1
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1
2
2
2
2
2
2
2
2
1
1
1
1
1
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2
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2
1
2
1
2
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1
2
1
2
1
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1
1
2
1
1
2
1
1
1
1
1
1
2
2
1
2
1
2
2
2
1
1
1
2
2
2
2
1
1
1
1
1
1
1
1
2
1
1
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1
1
2
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1
1
1
29
35
39
41
47
3
1
30
36
40
42
48
3
1
31
33
37
45
49
3
1
32
34
38
46
50
3
1
33
31
37
43
53
3
1
34
32
38
44
54
3
1
35
29
39
51
59
3
1
36
30
40
52
60
3
1
37
31
33
103
105
3
1
38
32
34
104
106
3
1
39
29
35
107
109
3
1
40
30
36
108
110
3
1
1
5
255
1
2
3
4
5
6
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234
9
8.1
13.5
11.7
2.5
5.7857
4.5
8.3571
3
9.9
16.5
13.5
3.5
7.0714
5.5
9.6429
16.2
14.625
1.125
5.625
17.5
16.875
3.375
10.5
15
2.25
13.5
17.1
0.6923
6.6
3
13.5
9
15.5
0.6429
5.7857
9
14.7857
1.9286
7.8
9
12.6
7.5
14.5
1.5
5
1
7.5
4.5
12.2143
0.6
4.8462
10.5
15
9
13.5
1
4.5
1.8
7.0714
5
12.5
0.5
5
9
12.2143
11
13.8
13
11.4
3
10.9286
9.6429
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7
3.2143
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6.2308
15
14.7857
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11
13.5
13
10.9286
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11.5
7
6.5
15
14.5385
10.3846
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4.5
8.3571
3.4615
10.2
7.6154
5.4
4.5
11
15
13
3
8.5
4.2
9.5
13.5
10.125
0.6429
7
17
12.375
1.9286
9
15
10.125
1
4.5
17
12.375
3
6.3
15.9231
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17.3077
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0.9
5.625
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7.875
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15.75
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3
3
3
3
3
3
3
3
3
3
3
3
8
8
8
8
8
8
8
8
8
8
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8
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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
29
30
31
32
33
34
35
36
37
38
39
40
41
41
42
42
43
43
44
44
45
45
46
46
47
47
48
48
49
49
50
50
51
51
52
52
53
53
54
54
55
56
59
59
60
60
61
61
62
62
63
64
65
65
66
66
67
67
68
68
69
70
71
71
72
72
73
74
75
75
76
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
93
94
97
97
98
98
99
100
123
123
124
124
125
125
126
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
47
48
49
50
53
54
59
60
103
104
107
108
55
65
56
66
55
67
56
68
57
71
58
72
57
75
58
76
61
77
62
78
63
73
64
74
69
81
70
82
57
58
79
83
80
84
64
69
63
70
79
80
73
85
74
86
81
85
82
86
87
88
77
89
78
90
88
87
83
89
84
90
91
92
92
91
93
94
97
98
95
96
96
95
99
100
101
102
94
96
95
99
102
100
101
101
102
127
129
128
130
131
133
132
134
135
136
139
140
137
138
141
142
143
144
145
146
143
144
145
146
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
7260
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
28
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000000000E04A09802320EC0000400880220D208000208002020000888010688880D26368C311A823822A5E0110AA807C8E8FC8FE000030000104000C000060000208001000008000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C134H72O28/c1-5-147-115(135)131-119(139)159-37-41-9-13-47-49(33-41)155-29-21-144-20-28-154-48-14-10-42(34-50(48)156-30-22-145-19-27-153-47)38-160-120(140)132(116(136)148-6-2)124-100-72-60-54-55-59-53-56(60)66-80(72)112-98-96-108-82-70-58-62-61-57-67-77-85-69(57)81-73(62)102-90-68(58)78(86(70)114(96)130(112,124)132)104(124)92-88(100)64(54)76-83-65(55)79-71(59)99-87-63(53)75-84(66)110(98)128-105(75)93-89(67)101(74(61)82)126(108,128)134(128,118(138)150-8-4)122(142)162-40-44-12-16-46-52(36-44)158-32-24-146-23-31-157-51-35-43(11-15-45(51)151-25-17-143-18-26-152-46)39-161-121(141)133(117(137)149-7-3)125(102)107(81)95-97(109(83)127(125,133)106(76)94(90)92)111(79)129(131,113(85)95)123(99,131)103(77)91(87)93/h9-16,33-36H,5-8,17-32,37-40H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FBWUYTZTYALVAB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
10.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2129.424366
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C134H72O28
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2129.98868
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C12C(=O)OCC3=CC4=C(C=C3)OCCOCCOC5=C(C=CC(=C5)COC(=O)C6(C78C69C3=C5C6=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%16C%17=C%18C%19=C%20C11C22C%18=C%18C%16=C%16C%21=C%22C%18=C2C2=C%18C%22=C%22C%23=C%24C3=C%22C%21=C5C%163C%11%10C3(C(=O)OCC3=CC5=C(C=C3)OCCOCCOC3=C(C=C(COC(=O)C%10(C%11%16C%10%10C%21=C%22C%25=C%11C%14=C(C%19=C%15%17)C%16=C%20C%11=C1C2=C1C%18=C%23C(=C%21C1=C%10%11)C(=C%247)C%22=C8C(=C%13%25)C%12=C96)C(=O)OCC)C=C3)OCCOCCO5)C(=O)OCC)C(=O)OCC)OCCOCCO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C12C(=O)OCC3=CC4=C(C=C3)OCCOCCOC5=C(C=CC(=C5)COC(=O)C6(C78C69C3=C5C6=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%16C%17=C%18C%19=C%20C11C22C%18=C%18C%16=C%16C%21=C%22C%18=C2C2=C%18C%22=C%22C%23=C%24C3=C%22C%21=C5C%163C%11%10C3(C(=O)OCC3=CC5=C(C=C3)OCCOCCOC3=C(C=C(COC(=O)C%10(C%11%16C%10%10C%21=C%22C%25=C%11C%14=C(C%19=C%15%17)C%16=C%20C%11=C1C2=C1C%18=C%23C(=C%21C1=C%10%11)C(=C%247)C%22=C8C(=C%13%25)C%12=C96)C(=O)OCC)C=C3)OCCOCCO5)C(=O)OCC)C(=O)OCC)OCCOCCO4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
321
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2128.421012
162
12
0
12
0
0
0
0
1
1