16155013
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
8
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
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
3
4
4
4
4
5
5
5
6
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
23
24
25
26
26
26
27
28
29
30
31
31
32
33
33
34
35
36
37
37
38
38
39
40
41
41
42
42
43
43
44
44
45
45
46
46
47
48
49
50
51
52
53
54
54
55
56
56
56
57
57
58
58
59
59
59
60
61
62
63
64
64
65
66
67
68
69
71
71
71
72
72
72
73
73
74
74
75
75
76
76
77
77
78
79
80
80
81
81
82
82
83
83
84
36
35
73
6
7
9
10
5
8
11
15
8
12
16
7
17
18
23
35
26
36
13
19
14
20
13
21
14
22
14
27
31
28
32
24
33
25
34
24
29
25
30
27
29
28
30
56
85
86
37
38
59
87
88
41
42
39
40
32
43
44
34
45
46
89
90
39
49
40
50
47
48
47
51
48
52
51
53
52
53
49
54
50
55
57
58
60
61
62
63
64
55
65
66
71
91
92
60
62
61
63
72
93
94
65
66
67
68
67
68
69
70
69
70
70
74
95
96
75
97
98
80
81
76
77
78
79
78
99
79
100
101
102
82
103
83
104
84
105
84
106
107
2
2
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
2
1
1
2
1
2
1
2
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
2
2
1
2
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
2
1
2
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
2
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
4
5
8
11
15
3
1
5
4
8
12
16
3
1
7
3
6
23
35
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
4.795
10.2467
8.5774
7.2187
6.3526
8.6215
9.4647
6.3524
8.9786
7.2347
8.0847
6.3526
8.0847
7.2187
7.2347
5.4426
10.3764
7.847
9.8847
6.3367
8.9786
5.4426
10.449
10.6209
6.8316
6.9433
8.2228
4.8558
9.8847
5.4346
6.3367
5.4346
9.8192
7.8011
9.4095
5.7925
11.1844
5.8364
10.4207
4.4212
8.401
3.9411
6.6139
4.4037
11.972
6.9356
10.0687
3.6613
11.8961
6.01
7.6182
3.7403
4.6352
8.8983
7.9498
11.2256
7.8572
3.235
7.8134
8.5438
3.8731
6.8548
2.8845
3.6818
2.7984
2.1458
5.8109
2.8569
2
2.2777
11.6865
8.8419
10.1915
11.7676
9.8857
11.113
11.4578
10.4854
10.8001
11.0286
9.2992
10.9735
9.2441
10.0812
11.0131
10.1215
6.3351
7.3833
8.8563
6.0639
11.8447
10.7281
7.2916
8.0629
12.2747
11.088
8.4789
8.8662
10.6349
12.0062
9.9939
11.2044
11.5819
8.7802
11.4925
8.6909
10.047
-1.7556
2.9375
0.9307
-2.0132
-1.5132
1.9298
1.392
-2.5136
0.0215
1.0283
-1.5132
-0.5132
-0.5132
-0.0132
-3.0547
-2.02
1.2714
2.6406
-0.4924
1.5561
-2.0478
-0.0063
1.0112
0.2528
2.4607
-3.3881
-3.1618
-0.8084
-1.534
1.0353
-3.5824
-3.0616
2.1607
3.6552
2.3905
-1.685
-1.7067
2.768
-2.4149
1.3002
-4.194
-1.2845
-4.5926
-3.0853
0.1056
4.1867
-3.3842
0.5793
-0.9387
3.7687
-4.8901
-2.2959
-4.1008
3.915
4.2884
0.2964
-5.9329
-0.3567
-3.9855
-5.0875
2.5439
-5.6067
-2.8429
-4.4509
-4.991
-2.0103
-5.6891
-3.8582
-3.9903
-3.0203
-0.6531
-4.2228
3.936
-1.7054
-4.067
-2.4705
-2.7144
-3.2581
-3.5398
4.4829
4.3874
5.4814
5.3859
5.9329
1.2686
0.4848
-3.5086
-2.9514
2.6704
-1.1276
0.3294
-0.0735
-4.3204
-3.418
-0.8491
-0.8151
-4.7255
-3.6033
-2.0758
-3.0036
-2.8802
-4.0098
4.203
4.0483
5.8206
5.6658
6.552
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
4
5
7
9
9
10
10
11
11
12
12
13
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
22
24
25
27
28
29
30
31
31
32
33
33
34
37
37
38
38
39
40
41
41
42
42
43
43
44
44
45
45
46
46
47
48
49
50
51
52
53
54
54
55
57
57
58
58
60
61
62
63
64
64
65
66
67
68
69
73
73
74
74
75
75
76
77
80
81
82
83
15
16
35
13
19
14
20
13
21
14
22
14
27
31
28
32
24
33
25
34
24
29
25
30
27
29
28
30
37
38
41
42
39
40
32
43
44
34
45
46
39
49
40
50
47
48
47
51
48
52
51
53
52
53
49
54
50
55
57
58
60
61
62
63
64
55
65
66
60
62
61
63
65
66
67
68
67
68
69
70
69
70
70
80
81
76
77
78
79
78
79
82
83
84
84
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4690
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07E2000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C40082000020020008880120648808203280919180200060800008C8071888C08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C82H23NO/c84-17-78-15-5-7-19-12-10-18(11-13-19)6-4-14-77(16-83-20-8-2-1-3-9-20)79-69-55-45-34-25-21-22-24-29-23(21)30-27-32(25)40(45)51-43-36(27)47-38(30)49-42(29)50-39-31(24)28-33-26(22)35(34)46-41(33)52-44-37(28)48(39)62-66-54(44)64(60(52)70(79)56(46)55)74-68-67-73(80(74,77)79)63(59(51)69)53(43)65-61(47)71-57(49)58(50)72(62)82(78,76(66)68)81(71,78)75(65)67/h1-3,8-13,16-17H,4-7,14-15H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
UTEUXIHQFYUKJC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
15.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1037.177964
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C82H23NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1038.06612
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=CC=C1)C=O)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=CC=CC=C1)C=O)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
29.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1037.177964
84
3
0
3
0
0
0
0
1
1