16151169
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128
75
96
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82
98
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89
103
88
102
83
82
84
85
102
103
18
23
28
29
23
26
27
20
25
32
44
25
31
45
22
24
30
46
24
33
47
74
75
82
83
84
85
37
43
36
42
35
41
34
40
35
55
36
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37
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34
54
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37
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86
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87
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53
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69
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88
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89
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81
80
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81
91
130
131
90
132
133
92
134
93
135
92
95
93
94
137
136
104
107
105
106
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
109
108
111
157
110
156
113
158
112
159
116
162
163
117
160
161
114
164
115
165
115
167
114
166
168
169
119
121
118
120
122
171
123
170
124
173
125
172
127
175
126
174
127
177
126
176
128
129
129
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
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2
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2
2
1
2
1
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1
2
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
2
2
2
2
1
1
1
1
2
2
2
2
1
1
1
1
1
1
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1
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2
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1
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2
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1
2
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
3
19
20
25
32
44
3
1
20
19
25
31
45
3
1
21
22
24
30
46
3
1
22
21
24
33
47
3
1
88
10
48
92
134
3
1
89
9
49
93
135
3
1
1
5
255
1
2
3
4
5
6
7
8
9
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12
13
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128
129
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172
173
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177
12.6005
11.3852
12.6845
11.0712
17.1918
16.8233
6.6934
9.4014
11.9282
3.2835
15.1734
15.9103
6.5354
7.8927
2
11.9475
10.3046
10.2604
8.9017
8.0357
14.5365
14.7609
11.1477
15.5419
8.0354
10.6617
8.9178
12.0594
9.53
13.655
8.0357
9.7677
12.0049
13.1743
13.0617
8.9017
9.7677
12.1037
6.1042
8.5146
12.3039
8.0197
11.5677
8.9178
7.1257
8.3373
3.8288
5.3444
11.7518
11.5677
7.1176
12.8674
7.5194
10.8376
13.5791
7.1257
10.6617
9.9058
6.5389
10.2268
5.5561
10.084
5.6242
9.5403
4.918
5.5031
7.4834
7.1176
8.0197
4.5675
8.5378
5.4233
9.3013
11.6854
11.609
4.54
8.297
7.494
6.0867
6.3183
6.6275
16.2147
15.8462
7.0354
8.5354
13.1584
5.9445
3.7658
12.43
4.4474
13.8557
3.2888
13.4891
14.8397
4.247
12.9837
12.0612
17.8646
17.4961
5.7086
10.3863
2.9753
11.2731
15.486
4.9954
3.2984
15.1774
10.4895
2.8528
4.795
16.47
16.1614
3.0981
3.8464
16.8077
9.6072
2.9208
3.1766
8.6407
3.6194
8.6594
3.6105
7.6432
4.0624
7.6822
6.7126
4.2062
5.7871
4.941
13.6918
12.9384
6.5637
6.07
3.1493
12.7801
13.8862
2.6887
13.5563
13.2212
12.411
12.5181
12.4803
11.6043
18.3233
18.2817
17.4059
17.9548
17.9132
17.0374
5.6009
5.098
5.8162
10.4939
10.9968
10.2786
5.5835
15.2767
2.8345
14.7767
2.3356
3.4726
10.4828
10.168
5.2589
16.8707
2.5099
16.3708
3.7221
17.4178
8.7023
2.5967
8.7554
4.1252
7.5106
3.0842
7.6578
4.6544
1.1022
3.6565
2.6584
0.1291
2.0006
0.3081
-2.9858
-3.4122
-4.59
0.4378
-0.219
3.1659
-1.1801
-3.6782
-0.2702
-6.0556
2.3972
1.3982
-1.5457
-1.0457
1.1526
2.1833
1.8595
1.4734
-2.0461
0.489
1.4958
1.7388
3.108
0.5731
-0.0457
-1.0457
3.2852
3.3227
1.4359
0.4543
-0.0457
-1.9474
1.7677
2.9282
0.7203
2.0236
-0.0249
-2.5872
-1.5525
-6.8523
-1.5428
1.0467
-2.9167
-1.0665
1.5028
-1.2392
3.2354
3.2068
-0.4712
0.4612
-1.5803
-2.6943
-0.3409
-4.62
3.0114
-3.7265
-0.817
-5.4654
0.1108
-4.0353
-6.2605
-2.5941
-3.1149
-2.3754
-5.1392
-1.8284
-4.4226
2.7026
0.9722
-3.3908
-4.1251
-5.2216
-2.6178
-3.6333
-4.6337
2.2133
0.5209
-2.0461
-2.9122
-1.7438
3.3569
1.2895
-3.7495
3.9132
-2.5608
2.8138
-3.5704
-2.3826
4.8929
2.0259
4.3934
2.7404
1.048
-3.1594
-3.2385
-0.4913
-5.3172
-3.1457
5.5562
5.2092
-1.4413
-5.9039
-1.4624
6.536
-2.9675
-1.2632
6.189
6.8523
-2.0262
-6.3277
-2.4389
-3.3838
-6.0737
-3.1534
-6.5726
-4.2612
-6.1316
-4.049
-6.6292
-6.4956
-5.0379
-6.1767
-5.6846
-1.4279
-1.1642
3.3248
3.964
1.3551
-4.2612
-4.0466
2.9697
1.7883
2.5986
2.2635
3.9743
4.8503
4.8125
2.3232
3.1991
3.1575
0.6308
1.5067
1.4651
-2.5488
-3.2671
-3.77
-3.8491
-3.1308
-2.6279
5.3601
-3.7293
4.7979
-0.9682
-1.1206
-1.4798
-6.5239
-5.3738
6.9472
-3.4406
6.3851
-0.6796
7.4598
-1.9158
-5.4568
-3.6032
-7.1851
-2.7948
-5.5259
-4.5888
-7.2488
-3.8647
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
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
19
20
21
22
26
26
27
27
28
28
29
29
30
30
31
31
32
32
33
33
34
36
40
40
41
41
42
43
44
44
45
45
46
46
47
47
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
66
67
68
68
69
70
70
71
71
72
73
76
77
78
79
80
88
89
94
94
95
95
104
105
106
107
110
111
112
113
116
116
117
117
118
119
120
121
122
123
124
125
25
25
24
24
37
43
36
42
35
41
34
40
35
55
36
56
37
57
34
54
35
37
42
53
43
52
51
50
58
69
59
68
60
67
61
66
57
56
55
54
61
60
59
58
62
63
64
65
73
72
71
70
67
76
78
69
79
77
72
76
73
78
79
77
81
80
81
80
81
92
93
104
107
105
106
111
110
113
112
114
115
115
114
119
121
118
120
122
123
124
125
127
126
127
126
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5420
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
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3E00000000000000000000001830000183060C183060C183060C000000815400001A00000000000E14A098023208C0000400C81220D2080802000020000008880100008808243688351082300025E00108A80788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C113H48O16/c1-122-95(116)111(96(117)123-2)105-83-55-47-45-46-49-53-51(47)79-67(83)63-75-59-61-77-65-69-81(53)103(79)41(29-39(31-101(75,77)103)37-13-9-7-10-14-37)128-43(114)27-35-23-19-33(20-24-35)17-18-34-21-25-36(26-22-34)28-44(115)129-42-30-40(38-15-11-8-12-16-38)32-102-76-60-62-78(102)66-70-82-54-50(46)58-57(49)85(69)107-93(65)73-74(94(66)108(107,86(58)70)112(107,97(118)124-3)98(119)125-4)90(62)110(89(61)73)109(113(110,99(120)126-5)100(121)127-6)87(59)71(91(63)105)72(88(60)109)92-64(76)68-80(104(42,82)102)52(54)48(45)56(55)84(68)106(92,105)111/h7-16,19-26,29-30,41-42H,27-28,31-32H2,1-6H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
IRKBCSKBRRTOIK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
15.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1661.29759
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C113H48O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1661.58062
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC=C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C(=O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OC)C(=O)OC)C(=C1%10)C6=C%129)C3=C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C1(C23C14C5=C6C7=C8C9=C1C%10=C7C7=C%11C%12=C%10C%10=C%13C%14=C%12C%12%15C%11=C(C2=C76)C2=C3C3=C6C7=C2C%122CC(=CC%15OC(=O)CC%11=CC=C(C=C%11)C#CC%11=CC=C(CC(=O)OC%12C=C(CC%15%16C%12%12C8=C5C5=C4C3=C3C64C6(C4(C(=O)OC)C(=O)OC)C4=C8C%17=C6C(=C%15C6=C%17C%15(C%13(C8=C%14C2=C74)C%15(C(=O)OC)C(=O)OC)C(=C1%10)C6=C%129)C3=C%165)C1=CC=CC=C1)C=C%11)C1=CC=CC=C1)C(=O)OC
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
1660.294235
129
6
0
6
0
0
0
0
1
1