16155015
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
7
7
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
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
3
4
4
4
5
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
19
19
20
20
21
22
23
23
24
24
25
25
26
26
27
28
29
29
30
30
31
32
33
34
35
35
36
36
37
38
39
39
40
40
41
42
43
44
45
45
46
46
47
47
48
48
49
50
51
52
53
53
54
54
55
56
57
58
59
59
60
60
61
62
63
64
65
66
67
69
69
70
70
71
71
71
72
72
72
73
73
74
74
75
75
76
76
77
77
78
78
79
79
80
80
83
83
83
84
84
84
85
85
86
87
87
88
88
89
89
90
81
83
82
84
19
25
71
20
26
72
7
9
11
19
8
10
12
20
13
15
25
14
16
26
17
23
18
24
21
29
22
30
27
35
28
36
33
37
34
38
18
21
22
69
91
70
92
31
32
27
32
28
31
93
94
95
96
41
42
33
43
34
44
39
40
45
46
37
47
38
48
53
54
42
43
41
44
51
52
49
50
49
57
50
58
51
59
52
60
55
56
56
55
57
61
58
62
63
64
65
66
61
64
62
63
67
68
65
66
67
68
68
73
74
75
76
97
98
99
100
101
102
77
103
78
104
79
105
80
106
81
107
81
108
82
109
82
110
85
111
112
86
113
114
86
87
88
89
115
90
116
90
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
2
1
1
2
1
2
1
2
2
1
2
1
1
2
1
2
1
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
2
1
2
1
1
2
1
2
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
2
2
2
1
2
1
1
1
1
1
2
1
2
1
1
1
2
2
1
1
2
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
5
7
9
11
19
3
1
6
8
10
12
20
3
1
7
5
13
15
25
3
1
8
6
14
16
26
3
1
19
3
5
69
91
1
1
20
4
70
6
92
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
13.6152
9.7523
12.3833
7.7798
11.0386
7.0729
11.8243
6.2068
10.2749
7.9389
10.4751
7.0889
8.398
6.2068
11.8262
5.2968
9.7389
8.8328
11.384
8.3211
9.7389
8.077
9.9229
7.9389
12.6554
6.2997
7.7114
7.0729
10.2306
6.1909
8.8328
8.2552
11.2329
5.2888
6.5085
5.2968
11.3273
4.71
8.4316
7.4725
6.709
7.0889
9.2364
6.4681
11.0142
4.2579
5.6546
5.2888
7.7012
4.4894
5.6651
6.1909
11.4412
3.7953
6.6858
4.7986
9.9388
3.5945
3.6743
4.2754
2
3.5156
5.6906
2.7112
4.6696
2.7387
3.7273
3.0892
12.2852
8.011
13.0019
8.2798
12.3586
13.0273
8.7381
8.0169
12.8791
13.5279
9.072
8.338
13.7315
8.9387
13.1922
10.6882
12.5094
11.6426
13.3421
11.5485
13.271
12.3682
11.6777
9.0294
13.2311
12.9445
6.249
5.6797
12.5147
13.3854
13.489
8.8168
8.5898
7.7429
11.7683
13.4951
9.2573
7.4062
12.4409
14.1035
9.6887
7.7965
13.8116
12.6889
10.9973
10.7239
13.8987
10.9857
13.7832
12.3169
3.5097
5.3508
-0.1033
2.7145
0.7966
0.4901
1.4151
0.9901
0.0883
0.9901
2.756
-0.5514
-2.5843
1.9901
2.6089
0.4832
0.9693
0.4554
-0.1418
1.318
2.0109
-0.6586
-0.8809
1.9901
0.859
2.485
-3.4297
2.4901
3.7746
-1.0792
2.5247
-1.6908
3.4717
-0.5584
-4.8166
2.4969
-7.0286
1.6948
3.434
-2.3869
-3.1034
3.5316
4.1044
-2.0893
4.503
-0.5821
-4.2247
3.5385
5.1438
-1.5976
-3.1858
4.0593
-4.4039
1.2188
4.964
-2.598
4.6748
0.2074
-1.9995
3.8035
0.493
3.0825
5.2712
-1.355
5.5036
-0.3397
5.0472
2.1466
0.1897
2.2267
-0.889
3.5806
1.1852
0.7989
2.9107
3.1869
2.037
1.6183
3.8515
4.0918
2.5566
4.8408
4.3717
5.5651
5.0468
5.4598
5.6007
6.4556
6.5984
7.0286
-0.9395
1.7878
0.6289
1.4075
3.1029
2.4788
-1.2725
-1.3762
-0.5055
3.2706
4.1175
3.8906
1.375
0.392
2.5717
3.2939
2.4757
1.3877
3.7874
4.3936
4.3992
4.0096
6.1026
4.9461
5.3275
6.7158
6.9477
7.6465
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
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
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
7
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
19
20
21
22
23
23
24
24
27
28
29
29
30
30
31
32
33
34
35
35
36
36
37
38
39
39
40
40
41
42
43
44
45
45
46
46
47
47
48
48
49
50
51
52
53
53
54
54
55
56
57
58
59
59
60
60
61
62
63
64
65
66
67
69
69
70
70
73
74
75
76
77
78
79
80
85
85
86
87
88
89
11
12
25
26
17
23
18
24
21
29
22
30
27
35
28
36
33
37
34
38
18
21
22
91
92
31
32
27
32
28
31
41
42
33
43
34
44
39
40
45
46
37
47
38
48
53
54
42
43
41
44
51
52
49
50
49
57
50
58
51
59
52
60
55
56
56
55
57
61
58
62
63
64
65
66
61
64
62
63
67
68
65
66
67
68
68
73
74
75
76
77
78
79
80
81
81
82
82
86
87
88
89
90
90
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
3570
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
00000371E07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A807D0D0E30FE000020000100000C000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31-39-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25)37(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69-56-44-52(40)64-68(56)80(72(70)71)86(78)82(88(2)18-84(74,86)76(60)64)20-9-13-24(14-10-20)90-16-22-6-4-3-5-21(22)15-89-23-11-7-19(8-12-23)81(87)85(79,83)77(69)65(53(41)44)61(49)73/h3-14,81-82H,15-18H2,1-2H3/t81-,82+,83?,84?,85?,86?
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NQKOOPCSDXHEHE-NJFPBKJXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
18.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1120.215078
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C86H28N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1121.15472
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22C1C1=CC=C(C=C1)OCC1=CC=CC=C1COC1=CC=C(C=C1)C1C7%10C%14=C%15C%16=C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22[C@H]1C1=CC=C(C=C1)OCC1=CC=CC=C1COC1=CC=C(C=C1)[C@H]1C7%10C%14=C%15C%16=C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
24.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1120.215078
90
6
2
4
0
0
0
0
1
1