16152566
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
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
2
2
3
3
4
4
5
5
6
6
7
7
7
7
8
8
8
8
9
9
9
10
10
10
11
11
12
12
13
13
14
14
15
17
17
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25
26
27
28
29
30
31
31
32
33
33
34
35
35
35
36
36
36
37
37
37
38
38
38
39
39
40
40
41
42
43
43
44
44
45
45
46
46
47
47
48
48
49
50
51
52
53
54
55
56
56
57
57
58
58
59
60
61
62
63
64
64
65
66
67
68
69
71
71
72
72
73
74
75
75
76
76
77
77
78
78
79
80
83
83
83
84
84
84
85
85
85
86
86
86
87
87
88
88
89
89
90
90
79
83
80
84
81
85
82
86
87
88
89
90
10
11
12
35
9
13
17
36
14
18
37
19
20
38
15
21
16
22
15
23
16
24
16
27
31
28
32
25
33
26
34
25
29
26
30
27
29
28
30
39
40
43
44
41
42
32
45
46
34
47
48
71
91
92
72
93
94
73
95
96
74
97
98
41
51
42
52
49
50
49
53
50
54
53
55
54
55
51
58
52
59
56
57
60
61
62
63
64
60
62
61
63
59
65
66
65
66
67
68
67
68
69
70
69
70
70
74
75
73
76
77
78
79
99
80
100
81
101
82
102
82
81
87
103
104
88
105
106
89
107
108
90
109
110
111
112
113
114
115
116
117
118
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
2
1
2
1
1
1
2
2
1
1
2
1
2
1
1
1
1
2
1
1
2
2
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
2
2
1
1
2
2
2
1
1
2
1
1
1
1
2
1
2
1
2
2
2
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
10
11
12
35
3
1
8
9
13
17
36
3
1
9
8
14
18
37
3
1
10
7
19
20
38
3
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
8.7467
14.0671
8.97
3.142
14.2938
3.2554
16.3049
14.9462
14.0802
16.35
16.7062
14.9623
15.8122
14.0802
15.8122
14.9462
14.9623
13.1702
18.1039
15.5745
17.6122
14.0642
16.7062
13.1702
18.3484
14.5591
15.9503
12.5834
17.6122
13.1621
14.0642
13.1621
17.5066
15.5287
3.9842
15.152
12.6689
2
18.9119
13.5639
18.1482
12.1487
16.6207
11.6687
14.8094
12.1312
19.6995
14.6632
17.7963
11.3889
19.6236
13.7375
16.0594
11.4678
11.824
16.3274
10.9625
16.6191
15.6784
17.3153
11.6006
15.5931
10.4909
10.8592
10.0226
9.8206
14.4338
10.1947
9.0098
9.7979
4.5428
13.8862
12.5657
2.5124
6.564
13.9107
11.1782
2.5305
6.5279
12.5414
11.1659
4.5787
10.9586
14.9227
6.7393
2.397
12.8878
15.0016
4.7519
2.4364
3.75
3.3782
15.4158
15.7466
12.5238
12.0511
1.3802
2.2943
7.1045
14.4511
10.6448
1.9972
10.8238
10.738
15.5007
14.3166
6.9057
6.9291
1.8316
3.009
12.9717
12.4796
15.4656
14.3878
4.7003
5.135
1.9946
3.0446
-9.669
0.1324
3.0752
-6.4331
-6.3354
0.0376
9.4845
6.5406
7.0406
10.5147
8.5753
9.5821
7.0406
8.0406
8.0406
8.5406
5.4991
6.5338
9.8251
11.1943
8.0614
10.1099
6.5059
8.5474
8.8066
11.0145
5.3919
7.7454
7.0198
9.589
4.9713
5.4922
10.6623
12.209
1.7261
5.0298
6.4635
-12.5007
6.8471
11.3217
6.1388
9.854
4.5872
7.2693
4.2352
5.4684
8.6594
12.7405
5.1696
9.133
7.6151
12.3225
4.0363
6.2579
4.4732
3.1362
8.1971
12.4324
12.8231
3.4239
11.0977
2.8607
6.5688
4.82
4.1005
7.2758
3.1552
5.8571
5.5649
6.5112
-12.8231
4.1798
4.9422
-11.6509
-11.6353
2.5918
4.1694
-9.3065
-9.2911
1.7871
2.5812
-8.1657
-9.2523
-1.9494
2.7752
-4.3092
-8.0929
-4.1988
1.7188
-2.0588
2.3002
1.5951
4.4687
5.2055
7.0662
6.4113
-12.4858
-13.0463
-11.9391
2.288
4.4856
-8.9903
-9.8575
-8.6728
-2.1738
-2.0802
3.3725
2.185
-4.0548
-4.2105
-8.7072
-7.6262
-4.61
-4.1108
2.3367
1.2313
-1.6238
-2.1789
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
8
8
8
8
8
8
8
8
8
8
8
7
8
9
10
11
11
12
12
13
13
14
14
15
17
17
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25
26
27
28
29
30
31
31
32
33
33
34
39
39
40
40
41
42
43
43
44
44
45
45
46
46
47
47
48
48
49
50
51
52
53
54
55
56
56
57
57
58
58
59
60
61
62
63
64
64
65
66
67
68
69
71
71
72
72
73
74
75
76
77
78
79
80
35
36
37
38
15
21
16
22
15
23
16
24
16
27
31
28
32
25
33
26
34
25
29
26
30
27
29
28
30
39
40
43
44
41
42
32
45
46
34
47
48
41
51
42
52
49
50
49
53
50
54
53
55
54
55
51
58
52
59
56
57
60
61
62
63
64
60
62
61
63
59
65
66
65
66
67
68
67
68
69
70
69
70
70
74
75
73
76
77
78
79
80
81
82
82
81
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C3800000000000000000000000000000183060C103060C1830000000000C15400001A00000000000E04A098023006C00004008002204200000208002020000088000688880D262284311A823822A4C0110AA80780C0F00FE000030000104000C000060000208001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C84H28O6/c1-5-87-21-9-17-13-81-73-59-49-38-29-25-26-28-33-27(25)34-31-36(29)44(49)55-47-40(31)51-42(34)53-46(33)54-43-35(28)32-37-30(26)39(38)50-45(37)56-48-41(32)52(43)64-68-58(48)70(66(56)74(81)60(50)59)80-72-71-77-67-57(47)69(65(55)73)79(71)84(80,81)16-20(17)12-24(21)90-8-4-86-3-7-89-23-11-19-15-83(78(68)72)76(64)62(54)61(53)75(63(51)67)82(77,83)14-18(19)10-22(23)88-6-2-85-1/h9-12H,1-8,13-16H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KVBVWXXUVJCAMK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
15.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1132.188589
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C84H28O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1133.11752
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C3C=C4CC56C7=C8C9=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C9C9=C7C7=C%13C%19=C%20C%21=C%22C(=C%17C%17=C%22C%19=C%19C%13%13C9(C%11=C%18C%19=C%17%14)CC9=CC(=C(C=C9C%13)OCCO1)OCCOCCO3)C1=C%16C3=C9C%15=C%12C%11=C9C9=C(C8=C%11%10)C5(CC4=C2)C2=C9C3=C1C%21=C2C%20=C67
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C3C=C4CC56C7=C8C9=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C9C9=C7C7=C%13C%19=C%20C%21=C%22C(=C%17C%17=C%22C%19=C%19C%13%13C9(C%11=C%18C%19=C%17%14)CC9=CC(=C(C=C9C%13)OCCO1)OCCOCCO3)C1=C%16C3=C9C%15=C%12C%11=C9C9=C(C8=C%11%10)C5(CC4=C2)C2=C9C3=C1C%21=C2C%20=C67
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
55.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1132.188589
90
4
0
4
0
0
0
0
1
1