16153098
1
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8
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1
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1
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70
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91
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107
107
108
108
112
113
114
64
93
65
92
66
91
67
94
68
95
69
96
66
65
64
69
68
67
102
108
101
107
100
106
109
148
110
149
111
150
111
110
109
25
30
33
34
27
28
32
35
26
29
31
36
30
40
46
29
41
47
28
42
48
64
67
65
68
66
69
38
39
37
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37
38
44
51
45
50
43
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43
45
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44
53
43
52
57
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55
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55
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63
70
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99
119
120
98
117
118
97
115
116
102
121
122
101
123
124
100
125
126
103
127
128
104
129
130
105
131
132
137
138
135
136
133
134
109
143
144
110
141
142
111
139
140
113
114
112
114
112
113
145
146
147
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
1
1
1
1
1
1
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1
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1
2
2
2
1
1
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1
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1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
22
25
30
33
34
3
1
23
27
28
32
35
3
1
24
26
29
31
36
3
1
25
22
30
40
46
3
1
26
24
29
41
47
3
1
27
23
28
42
48
3
1
28
23
27
64
67
3
1
29
24
26
65
68
3
1
30
22
25
66
69
3
1
1
5
255
1
2
3
4
5
6
7
8
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10
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12
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114
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150
10.8821
12.5667
6.0486
8.2682
9.193
4.4065
5.2065
12.2651
11.2052
4.268
10.7071
9.372
5.5074
6.4003
3.2329
11.3335
16.8072
2.7523
4.3799
15.4809
12.6098
7.0729
8.4316
10.2749
6.2068
9.9229
8.4758
9.3189
10.9388
6.2066
9.7389
8.8328
7.9389
7.0889
7.0889
11.0386
7.9389
8.8328
9.7389
6.2068
8.2552
10.2306
10.4751
8.077
7.0729
5.2968
9.4154
7.7012
11.2371
6.1909
6.1909
11.2329
7.4725
5.2968
10.4084
6.6858
5.2888
4.71
8.5212
11.3455
11.8262
6.4681
5.2888
10.2061
11.9235
5.7066
8.921
10.0782
5.2537
7.7358
5.6906
4.2579
4.2754
4.4894
8.9967
10.1761
5.6651
3.7953
6.7118
9.0088
3.5945
9.6428
4.7986
3.5156
3.6743
3.7273
2.7387
2
2.7112
3.0892
5.4059
13.5514
10.5819
7.4245
8.2842
3.7483
11.2579
14.1946
5.0639
3.3438
7.3529
6.4731
10.9577
15.1793
4.0792
3.4263
5.4276
4.6224
11.6337
15.8225
3.7371
5.7522
3.9052
4.4358
10.2047
10.0318
14.0882
13.3391
5.1276
5.9429
7.9244
7.2052
8.8475
7.9289
3.1283
4.2646
11.6351
11.808
13.6578
14.4069
5.064
5.6745
6.8348
6.4441
7.9068
7.0156
2.7523
3.941
4.0791
3.4686
15.7161
14.967
10.5805
10.4076
6.3428
3.4204
4.717
11.7526
17.206
2.5402
2.8512
-3.5352
-4.0584
3.259
-1.5316
-1.587
-3.9847
-1.8296
2.0701
-2.2314
-1.4448
3.4319
3.8308
0.3496
0.9765
7.1866
-4.5442
-7.0512
-7.6435
-5.6582
6.0158
-1.7522
1.1917
-2.154
-1.2522
-3.1232
2.1907
1.653
-2.9436
-2.2527
-1.273
0.2824
-1.2522
-2.7937
1.2893
-1.4457
-0.2522
-1.7869
-0.2314
-0.2522
-3.9331
1.5323
0.5138
-2.9009
0.2478
-1.7591
-4.0418
2.9015
-3.7316
1.817
-3.3215
1.2294
-4.6292
0.2546
-4.3696
2.7217
-2.8007
-0.5475
-4.5912
3.1162
0.3666
-4.3316
1.2962
2.1142
-2.7694
-3.1187
2.5394
-2.2223
-2.0627
-5.2638
3.0289
-2.8244
1.5612
-3.8399
-5.4492
3.0786
-5.4281
-1.0235
-5.4892
3.0003
-2.0349
-3.8099
-4.8402
0.8402
-4.2418
2.8049
-2.582
-1.7493
-3.5973
-0.0957
-4.8244
-3.361
3.805
3.7411
-0.8721
-0.8723
4.5419
-4.1268
-5.7641
0.0112
-0.2448
3.9381
5.4958
-3.9526
-5.9379
1.9287
0.9105
3.4296
6.2327
-4.7184
-6.8775
2.4025
2.7741
1.437
4.2971
3.519
-3.0508
-2.7785
-4.2704
-5.1344
4.1079
3.1612
-0.613
-1.3802
-0.8789
-0.529
4.0499
4.8279
-4.437
-4.7093
-6.3841
-5.8717
4.4417
3.3188
0.0338
-0.765
0.1969
0.1777
-5.3179
-5.8302
-3.6424
-3.3701
5.9879
5.2098
2.5912
3.1605
1.9896
7.6435
-5.019
-7.6338
3
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
22
23
24
25
26
27
28
29
30
31
31
32
32
33
33
34
34
35
35
36
36
37
38
39
40
40
41
41
42
42
46
46
47
47
48
48
49
49
50
50
51
51
52
52
53
53
54
54
55
56
57
58
59
60
61
62
63
70
70
71
71
72
72
73
74
75
76
76
77
77
78
78
79
80
81
82
83
84
85
85
86
86
87
87
106
106
107
107
108
108
34
35
36
46
47
48
64
65
66
38
39
37
39
37
38
44
51
45
50
43
49
45
44
43
45
54
44
53
43
52
57
58
55
59
56
60
55
61
56
63
57
62
60
61
59
62
58
63
70
71
72
78
77
76
75
74
73
75
79
73
80
74
81
84
83
82
80
82
79
83
81
84
85
86
87
88
89
90
88
89
88
90
89
90
113
114
112
114
112
113
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
4590
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
21
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000800000E04A09802300EC0000600880220D208000208002020000088010608880D27368C311A827820A5E0150AA807CAE8FC8FC0000208001000008000041000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C93H36O21/c94-22(95)4-1-7-109-79(100)91-82(103)112-13-10-106-19-16-20-18-21(17-19)108-12-15-114-84(105)93(81(102)111-9-3-6-24(98)99)87-69-51-42-33-27-29-25-28-26-30(27)36-41-32(26)37-43-34(28)40-31(25)38-44(35(29)42)53(69)59-46(38)55-49(40)67-52(43)58-47(37)56-50(41)68-54-45(36)39(33)48-57(51)72(87)63-66-77-64-61(74(59)89(77,87)93)70(55)85(67,91)88(91)73(58)62-65(76(64)88)78(66)90(75(63)60(48)54)86(68,71(56)62)92(90,83(104)113-14-11-107-20)80(101)110-8-2-5-23(96)97/h16-18H,1-15H2,(H,94,95)(H,96,97)(H,98,99)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JRWAWRADOSSEEG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
10.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1489.178263
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C93H36O21
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1489.26834
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COC(=O)C2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%15C%12=C2C%19=C8C2=C7C3=C3C(=C%182)C%17=C2C7=C8C%12=C%15C(=C4C3=C2%12)C2=C5C3=C4C5=C2C%152C%12%15C8=C(C%14=C%167)C7=C%13C%11=C(C5=C7%12)C44C%10(C9=C36)C4(C(=O)OCCOC3=CC(=CC(=C3)O1)OCCOC(=O)C%152C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COC(=O)C2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%15C%12=C2C%19=C8C2=C7C3=C3C(=C%182)C%17=C2C7=C8C%12=C%15C(=C4C3=C2%12)C2=C5C3=C4C5=C2C%152C%12%15C8=C(C%14=C%167)C7=C%13C%11=C(C5=C7%12)C44C%10(C9=C36)C4(C(=O)OCCOC3=CC(=CC(=C3)O1)OCCOC(=O)C%152C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O)C(=O)OCCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
297
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1488.174908
114
9
0
9
0
0
0
0
1
1