16157557
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8
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1
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109
109
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111
112
32
81
33
80
32
33
58
84
59
85
84
85
10
11
12
14
11
13
15
32
33
16
24
17
25
18
26
19
27
18
28
19
29
30
31
22
28
42
58
23
29
43
59
30
44
64
31
45
65
25
34
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27
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53
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63
56
70
57
71
72
73
78
114
79
115
66
67
68
69
76
116
117
77
118
119
67
70
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72
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82
79
83
120
121
87
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129
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113
113
1
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2
2
1
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2
1
1
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1
1
1
1
1
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1
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1
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1
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1
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2
1
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1
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3
9
10
11
12
14
3
1
10
9
11
13
15
3
1
20
22
28
42
58
3
1
21
23
29
43
59
3
1
22
20
30
44
64
3
1
23
21
31
45
65
3
1
58
5
20
78
114
1
1
59
6
21
79
115
1
1
1
5
255
1
2
3
4
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6
7
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113
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143
144
145
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147
148
149
150
151
152
153
8.1502
11.135
8.3082
9.5075
15.4507
8.0003
16.8659
7.9133
10.5165
9.6505
9.6502
11.3825
9.6505
10.5326
8.7405
12.2765
8.7405
11.5206
8.1537
13.7185
7.719
13.3666
6.9592
11.3825
10.5165
9.6345
8.7324
13.1825
8.7324
11.6988
7.239
8.6502
10.1502
12.2765
10.5326
9.9118
7.7015
13.1825
9.6345
10.9161
7.0381
14.4822
9.1342
11.1551
6.5328
11.8752
7.9331
13.9187
10.1294
10.1526
6.1823
12.68
8.2423
12.4982
8.1133
11.8416
7.1709
14.7732
7.5594
13.6742
11.1448
9.1088
6.1548
14.0448
5.3806
14.6765
14.4578
9.0982
7.1179
15.2698
13.3824
9.9521
5.4436
11.2202
13.0166
15.1039
4.9036
15.4705
6.0622
11.635
8.6502
15.7443
3.9357
15.9618
8.6176
7.8842
12.635
15.3994
16.7297
3.6696
3.234
16.2829
9.3829
16.0398
17.3701
2.7017
2.2662
17.0251
2
16.3994
10.2609
15.7969
16.3058
11.2159
11.2112
15.4908
16.0065
12.217
12.1902
15.5151
13.1528
14.8544
14.0547
15.6077
7.2488
13.5042
14.2513
4.7677
5.3802
16.0806
5.938
9.1682
9.0205
11.7427
11.0524
12.635
13.255
12.635
8.2827
7.4092
7.4856
14.7885
16.9435
4.1046
3.3991
16.7211
15.6788
9.3785
9.7156
15.8259
17.981
2.5367
1.8311
17.4222
1.3999
15.2464
16.9131
11.1305
11.1267
14.8771
16.5731
12.3382
12.2387
-0.9052
-2.8109
-2.7109
-3.4033
-0.7617
4.5063
-0.3535
5.9766
-1.2708
-0.7708
-1.7712
-0.7708
0.2292
-2.3123
-1.2776
-1.3054
0.7361
-2.4194
-0.066
-1.6725
2.0427
-2.6418
1.3217
0.2292
0.7292
-2.84
-2.3192
-0.7916
1.7777
-3.4516
-0.5421
-1.7712
-2.6372
0.7639
1.7707
-3.8502
-2.3429
0.2501
2.2985
-4.1477
-1.5535
-0.9643
3.5104
-5.1905
0.3857
1.6731
-3.3584
0.9952
3.2031
-4.8643
-2.1005
2.3436
-4.3588
-3.4763
3.7428
-4.3451
3.2863
-1.4689
3.6318
2.0138
3.383
-4.9467
-3.1158
-3.4746
1.5645
1.7108
2.7421
-5.9856
-3.7604
0.848
2.914
-6.5774
-1.2679
-6.1503
-4.9718
-3.2955
3.0887
-2.2859
4.1881
-1.9448
-0.0392
-4.0635
3.3402
0.0738
5.2667
0.6036
-1.9448
-5.0021
-3.8929
4.3041
2.6277
0.9991
5.878
-5.7702
-4.661
4.5556
2.8792
-5.5996
3.8431
1.9716
6.312
2.7715
2.9465
6.0106
6.5488
3.7251
3.879
6.0399
6.5774
4.7263
6.3966
5.4493
6.0147
-1.3078
4.423
-3.7781
-4.0592
1.471
0.9445
-2.1754
4.7955
-0.3799
0.4582
-1.3343
-1.7328
-2.5648
-1.9448
-1.3248
1.0786
1.0022
0.1287
-5.1079
-3.311
4.7458
2.0301
0.5604
1.1384
6.498
5.3548
-6.3521
-4.5552
5.1532
2.4374
-6.0758
3.999
2.4863
3.0716
5.3965
7.163
3.6366
4.1308
5.4319
7.1955
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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
5
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
8
9
10
12
12
13
13
14
14
15
15
16
16
17
17
18
19
20
21
22
23
24
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25
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27
28
29
30
31
34
34
35
35
36
36
37
37
38
39
40
41
42
42
43
43
44
44
45
45
46
47
48
49
50
51
52
52
53
53
54
54
55
55
56
57
58
59
60
61
62
63
66
66
67
68
68
69
70
71
72
73
74
82
82
83
83
88
89
90
91
94
95
96
97
100
100
101
101
102
103
104
105
106
107
108
109
11
11
16
24
17
25
18
26
19
27
18
28
19
29
30
31
42
43
64
65
25
34
35
27
36
37
38
39
40
41
38
46
39
46
40
47
41
47
48
49
50
51
48
54
49
55
50
56
51
57
52
53
60
61
62
63
60
61
62
63
56
70
57
71
72
73
114
115
66
67
68
69
67
70
71
69
72
73
74
75
74
75
75
88
89
90
91
94
95
96
97
98
98
99
99
102
103
104
105
106
107
108
109
110
110
111
111
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4720
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3C00000000000000000000001800000183060C183060C183060C000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243688351082300025E00108A80788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C105H40O8/c1-3-110-97(108)105(98(109)111-4-2)103-93-77-61-51-49-53-43-44-54(49)66-70-62(51)78(77)94-82-84-92-76-64-52-50-59-47-48-58-46-45-55(43)67-71(57(45)47)89-73(59)75-63(52)79(80(64)96(84)104(94,103)105)95(103)83-81(93)87-69(61)65(53)85(67)99(87)29-37(35-11-7-5-8-12-35)27-39(101(89,99)91(75)83)112-41(106)25-33-21-17-31(18-22-33)15-16-32-19-23-34(24-20-32)26-42(107)113-40-28-38(36-13-9-6-10-14-36)30-100(88(70)82)86(66)68(56(44)46)72(58)90(102(40,92)100)74(76)60(48)50/h5-14,17-24,27-28,39-40H,3-4,25-26,29-30H2,1-2H3/t39-,40-,99?,100?,101?,102?,103?,104?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
IIZUGYYKMNYFNX-JCPWBDTFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
20.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1429.275673
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C105H40O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1429.4363
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%15C(=C%101)C1=C9C9%10C8=C5C5=C8C99C(C=C(C%10)C%10=CC=CC=C%10)OC(=O)CC%10=CC=C(C=C%10)C#CC%10=CC=C(CC(=O)OC%16C=C(CC%17%18C%12=C%13C%12=C%13C%16%17C%16=C(C2=C2C%17=C%16C%13=C%13C%16=C%17C(=C8C8=C%16C(=C%15C1=C98)C%13=C%14%12)C2=C45)C(=C%18%11)C3=C76)C1=CC=CC=C1)C=C%10)C(=O)OCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%15C(=C%101)C1=C9C9%10C8=C5C5=C8C99[C@@H](C=C(C%10)C%10=CC=CC=C%10)OC(=O)CC%10=CC=C(C=C%10)C#CC%10=CC=C(CC(=O)O[C@@H]%16C=C(CC%17%18C%12=C%13C%12=C%13C%16%17C%16=C(C2=C2C%17=C%16C%13=C%13C%16=C%17C(=C8C8=C%16C(=C%15C1=C98)C%13=C%14%12)C2=C45)C(=C%18%11)C3=C76)C1=CC=CC=C1)C=C%10)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1428.272318
113
8
2
6
0
0
0
0
1
3