16152608
1
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180
8
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6
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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
8
9
10
11
12
13
13
14
14
15
15
16
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17
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60
67
67
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103
104
104
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105
105
105
106
106
107
107
108
108
109
110
111
112
112
113
113
114
114
115
115
115
116
116
116
117
117
117
118
118
118
119
119
119
120
120
120
63
90
62
89
61
88
66
93
65
92
64
91
61
62
63
64
65
66
108
112
107
113
106
114
111
112
110
114
109
113
22
27
30
31
23
26
29
32
24
25
28
33
27
37
45
26
38
44
25
39
43
61
65
62
64
63
66
34
35
35
36
34
36
42
46
40
47
41
48
42
41
40
40
51
41
50
42
49
54
55
53
56
52
57
52
58
53
60
54
59
55
58
56
59
57
60
67
68
69
73
74
75
70
71
72
70
78
72
77
71
76
79
80
81
76
79
77
80
78
81
82
84
83
87
86
85
86
87
85
87
85
86
96
125
126
95
123
124
94
121
122
97
127
128
98
129
130
99
131
132
102
134
135
101
133
138
100
136
137
103
143
144
104
141
142
105
139
140
108
145
146
107
147
148
106
149
150
111
151
152
110
153
154
109
155
156
110
159
109
158
111
157
162
161
160
115
116
117
118
119
120
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
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
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
2
1
2
1
2
1
2
1
1
1
2
1
2
1
2
1
1
2
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
2
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
1
2
1
2
1
1
1
1
1
1
1
2
1
1
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
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
19
22
27
30
31
3
1
20
23
26
29
32
3
1
21
24
25
28
33
3
1
22
19
27
37
45
3
1
23
20
26
38
44
3
1
24
21
25
39
43
3
1
25
21
24
61
65
3
1
26
20
23
62
64
3
1
27
19
22
63
66
3
1
106
15
110
102
159
2
1
107
14
109
101
158
2
1
108
13
111
100
157
2
1
109
18
107
105
162
2
1
110
17
106
104
161
2
1
111
16
108
103
160
2
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
9.5
6.5
0.5
12.2143
18.4062
8.5
1.5
7.5
3.1667
9.5
2.5
14.9286
2.375
16.5
15.0417
11.875
15.3462
14.8438
2.375
3.3929
0.6786
7.125
4.75
4.75
0.6786
6.1071
9.5
0.7308
2.1923
1.3571
4.0714
6.5769
2.0357
0.7917
2.0357
2.375
6.7857
4.1562
3.6538
7.125
3.3929
3.9583
7.4643
5.3438
9.5
5.5417
8.8214
2.9688
6.1071
4.5
8.7083
10.2917
11.5357
8.9062
8.8214
5.5
11.875
5.1154
3.5
8.0385
0.5938
6.5312
4.75
7.7188
1.7812
11.875
9.5
12.8929
10.5
7.4643
3.5625
10.1786
10.0938
13.5
10.9615
11.5
12.4688
11.5357
10.1786
10.6875
12.8929
12.5
14.25
13.6562
15.6071
14.5
11.2812
1.1875
5.9375
14.25
8.3125
18.3214
13.4583
15.8333
17.8125
4.75
14.25
18.3214
12.4231
4.75
17.5
16.625
14.25
16.8077
14.25
17.6429
16.0312
4.75
16.9643
16.625
14.25
9.5
15.5
13.8846
4.75
14.25
13.0625
15.4375
15.6071
16.9643
15.9222
13.2151
4.1769
5.7539
-0.6026
0.7777
6.5529
7.8356
16.7557
20.1133
14.878
14.7875
17.8923
17.6243
14.3101
6.5163
5.3495
19.5948
10.8877
11.4015
20.0233
16.6128
16.0303
14.6614
6.3022
2.9577
19.2563
15.8494
14.846
18.2541
15.8022
12.4577
15.0774
18.4925
15.9509
13.0783
7.125
18.5
18.2083
16.625
18.2692
17.2188
4.0545
3.0981
5.4455
13.6149
15.926
14.8851
11.8769
11.7184
14.2481
13.6463
15.3753
17.2287
14.2954
16.8285
16.9189
15.9224
18.4227
18.0061
0
-19.8
-20.35
-8.35
-18
-20.35
-20.15
-20
-4.35
-20.15
-19.8
-8.15
-30.35
-20.35
-10.15
-29.8
-11.8
-18.35
-6.35
-13.8
-14.35
-6.15
-16
-14
-16.35
-16.35
-4.15
-12.35
-12.15
-8.35
-8.15
-12.35
-16.15
-10.35
-14.15
-10.15
-7.8
-18
-11.8
-10.35
-15.8
-9.8
-16.15
-18.35
-8
-10
-13.8
-17.8
-14.35
-20.35
-10.15
-9.8
-16.35
-18
-15.8
-20.15
-10
-12
-20
-12.15
-18.35
-18.15
-2.35
-17.8
-18.15
-5.8
-11.8
-16.15
-19.8
-14.15
-22.15
-14
-18.35
-20.15
-12
-20
-17.8
-14.35
-16
-22.35
-14.15
-20.35
-15.8
-18
-16
-19.8
-18.15
-22.35
-21.8
-2.15
-22
-16.15
-10.35
-3.8
-22
-24.35
-24.15
-14.15
-12.35
-26.35
-20.15
-6
-26.15
-12
-13.8
-7.8
-18.15
-28.35
-16.35
-9.8
-28.15
-32.35
-20
-12.15
-34.35
-34.15
-22.15
-21.8
-14
-14.35
-1.5049
-3.6134
-21.4643
-23.5829
-22.44
-24.0948
-21.6593
-23.7277
-15.2777
-16.1089
-11.444
-9.1476
-23.7905
-3.8688
-4.7446
-24.6541
-22.6609
-21.8105
-11.4253
-13.8227
-14.7123
-14.6912
-24.3571
-22.4055
-27.2462
-26.35
-20.5077
-20.8486
-5.7823
-5.2528
-27.0462
-26.15
-11.5325
-11.3885
-13.2349
-15.1563
-30.15
-19.8
-10
-30
-12.35
-17.8
-32.6981
-35.0455
-36.0019
-35.826
-34.7851
-32.474
-20.8059
-23.3356
-23.4941
-21.7378
-23.5912
-21.8622
-15.2214
-15.3117
-12.7786
-15.8084
-15.3918
-12.8916
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
19
20
21
22
23
24
25
26
27
28
28
29
29
30
30
31
31
32
32
33
33
34
35
36
37
37
38
38
39
39
43
43
44
44
45
45
46
46
47
47
48
48
49
49
50
50
51
51
52
53
54
55
56
57
58
59
60
67
67
68
68
69
69
70
71
72
73
73
74
74
75
75
76
77
78
79
80
81
82
82
83
83
84
84
31
32
33
45
44
43
61
62
63
34
35
35
36
34
36
42
46
40
47
41
48
42
41
40
40
51
41
50
42
49
54
55
53
56
52
57
52
58
53
60
54
59
55
58
56
59
57
60
67
68
69
73
74
75
70
71
72
70
78
72
77
71
76
79
80
81
76
79
77
80
78
81
82
84
83
87
86
85
86
87
85
87
85
86
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
4700
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3E000000000000000000000018300001A3468C183060C183060C000000015400001A00000000000E14A098020208C0000400880200D00800020000200000008801000088192036881010A2200025A0000E8807C8E8FC8FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C102H60O18/c1-91(2)115-25-13-7-19-109-85(103)100-89(107)113-23-11-17-29-27(117-93(5,6)119-29)15-9-21-111-87(105)102-90(108)114-24-12-18-30-26(116-92(3,4)120-30)14-8-20-110-86(104)101(88(106)112-22-10-16-28(25)118-91)95-74-56-47-38-32-35-31-34-33-36(32)42-48-39(33)43-49-40(34)46-37(31)44-50(41(35)47)59(74)65-52(44)61-55(46)73-58(49)64-54(43)63-57(48)75-60-51(42)45(38)53-62(56)77(95)68-72-83-70-67(80(65)98(83,95)101)76(61)94(73,100)97(100)79(64)69-71(82(70)97)84(72)99(102,81(68)66(53)60)96(75,102)78(63)69/h25-30H,7-24H2,1-6H3/t25-,26-,27-,28-,29-,30-,94?,95?,96?,97?,98?,99?,100?,101?,102?/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
URBVBXXQRACHSY-GDLPDFLOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
14.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1573.38132
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C102H60O18
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1573.557
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(OC2CCCOC(=O)C34C(=O)OCCCC5C(CCCOC(=O)C67C(=O)OCCCC8C(CCCOC(=O)C9(C(=O)OCCCC2O1)C12C99C%10=C%11C%12=C%13C%14=C%15C66C%13=C%10C%10=C9C9=C%13C33C44C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%20C%18=C%18C(=C%15C%15=C%20C67C%10=C%13C%20=C4C%17=C%18%15)C%24=C%14C%23=C%12C4=C%11C1=C1C(=C%224)C%21=C4C%19=C%16C6=C3C9=C2C1=C46)OC(O8)(C)C)OC(O5)(C)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(O[C@@H]2CCCOC(=O)C34C(=O)OCCC[C@@H]5[C@@H](CCCOC(=O)C67C(=O)OCCC[C@@H]8[C@@H](CCCOC(=O)C9(C(=O)OCCC[C@H]2O1)C12C99C%10=C%11C%12=C%13C%14=C%15C66C%13=C%10C%10=C9C9=C%13C33C44C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%20C%18=C%18C(=C%15C%15=C%20C67C%10=C%13C%20=C4C%17=C%18%15)C%24=C%14C%23=C%12C4=C%11C1=C1C(=C%224)C%21=C4C%19=C%16C6=C3C9=C2C1=C46)OC(O8)(C)C)OC(O5)(C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
213
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1572.377965
120
15
6
9
0
0
0
0
1
1