16156042
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7
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1
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106
107
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108
108
109
110
35
73
36
74
6
8
9
10
5
7
11
15
7
12
16
8
17
18
23
35
24
36
13
19
14
20
13
21
14
22
14
27
31
28
32
25
33
26
34
25
29
26
30
27
29
28
30
58
111
112
59
113
114
37
38
41
42
39
40
32
43
44
34
45
46
115
116
39
49
40
50
47
48
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51
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51
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50
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55
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71
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72
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120
65
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121
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76
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81
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80
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127
128
85
89
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139
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110
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145
146
2
1
2
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4
5
7
11
15
3
1
5
4
7
12
16
3
1
8
3
6
24
36
3
1
1
5
255
1
2
3
4
5
6
7
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144
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146
7.1035
12.5551
10.8859
9.5271
8.6611
10.93
8.6608
11.7731
11.2871
9.5432
10.3932
8.6611
10.3932
9.5271
9.5432
7.7511
12.6849
10.1554
12.1932
8.6451
11.2871
7.7511
9.2518
12.7575
12.9293
9.1401
10.5312
7.1643
12.1932
7.7431
8.6451
7.7431
12.1276
10.1096
8.101
11.718
13.4928
8.1449
12.7291
6.7297
10.7094
6.2496
8.9224
6.7122
14.2804
9.2441
12.3772
5.9698
14.2046
8.3184
9.9267
6.0487
6.9437
11.2067
10.2583
10.1657
5.5434
10.1219
13.5341
10.8522
6.1816
9.1632
5.193
5.9902
5.1069
4.4542
8.1194
5.1654
4.3085
4.5862
11.1503
13.9949
6.5436
12.5
12.1942
14.0761
12.7939
13.1085
13.4214
13.7663
5.5548
13.3335
6.9831
11.6124
4.9888
13.2857
6.4431
11.5394
5.1238
14.2224
5.4522
12.3526
3.9919
14.1269
4.1269
15.0636
3.5609
15.0158
4.8693
12.2948
3.3892
14.0932
3.8308
13.171
2.5723
15.8507
2.4041
14.9472
2
15.8167
8.6436
9.6918
13.3215
12.43
8.3723
11.1648
9.6001
10.3714
14.1532
13.0365
10.7874
11.1747
14.5831
13.3965
12.3023
13.5129
12.9434
14.3147
7.602
11.0975
6.728
10.9795
5.4748
14.252
3.8597
15.6147
5.1386
11.7426
3.4779
13.1438
2.3093
16.3997
2.0371
14.9374
1.383
16.3448
-2.5682
2.1249
0.1181
-2.8258
-2.3258
1.1171
-3.3262
0.5794
-0.7911
0.2157
-2.3258
-1.3258
-1.3258
-0.8258
-3.8673
-2.8326
0.4587
1.828
-1.305
0.7435
-2.8604
-0.8189
-4.2008
0.1986
-0.5598
1.6481
-3.9744
-1.621
-2.3466
0.2227
-4.395
-3.8742
1.348
2.8426
-2.4976
1.5779
-2.5193
1.9554
-3.2275
0.4876
-5.0066
-2.0971
-5.4052
-3.8979
-0.707
3.3741
-4.1968
-0.2334
-1.7513
2.9561
-5.7027
-3.1085
-4.9134
3.1024
3.4758
-6.7455
-1.1693
-4.7982
-0.5162
-5.9001
1.7313
-6.4193
-3.6555
-5.2635
-5.8036
-2.8229
-6.5017
-4.6708
-4.8029
-3.8329
-5.0354
-1.4657
-1.7396
3.1233
-4.8796
-2.518
-4.0707
-4.3524
-3.2832
-3.527
-1.8157
3.6607
-0.8506
3.5656
-0.9913
4.6595
-0.0188
4.5546
-2.7181
3.2026
-0.0584
5.1224
-1.0692
5.2003
-2.796
3.7434
-1.9716
4.7422
0.8049
6.1624
-0.2197
6.2414
0.7237
6.7257
-2.0501
5.2775
-0.3346
6.7455
-1.2402
6.2686
-4.3212
-3.764
0.456
-0.3278
-1.9402
1.8578
-5.133
-4.2306
-0.4832
-0.8861
-5.5381
-4.4159
-1.6617
-1.6277
-3.6928
-4.8224
-2.8884
-3.8162
-0.8145
3.2201
0.5318
4.8209
-3.2292
2.5833
-3.3555
3.4594
1.3633
6.4443
1.2335
7.3451
-2.6116
4.9894
0.165
7.3654
-1.3007
6.5936
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
8
8
8
8
8
8
8
8
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
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
25
26
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
56
56
57
57
60
61
62
63
64
64
65
66
67
68
69
73
73
74
74
75
75
76
76
77
78
81
81
82
82
83
84
85
85
86
86
87
88
89
90
91
92
93
93
94
94
95
96
97
98
99
100
101
101
102
102
105
106
107
108
15
16
36
13
19
14
20
13
21
14
22
14
27
31
28
32
25
33
26
34
25
29
26
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
56
57
60
61
62
63
64
55
65
66
60
62
61
63
65
66
67
68
67
68
69
70
69
70
70
81
83
82
84
77
78
79
80
79
80
85
89
86
90
87
88
91
93
92
94
91
92
95
96
99
100
97
101
98
102
97
98
105
106
103
104
103
107
104
108
109
110
109
110
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5760
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F0000000000000000000000001830000183060C103060C1830608000000C15400001C00000000000E08C1180430C0C2000000A0023463440082000020020008880020648808202280919180200060800008C8071080C00FC8000240001200009000048000240001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C108H36N2/c1-7-33-15-17-37-21-25-41(39-23-19-35(9-1)43(33)45(37)39)109-29-103-27-3-5-31-11-13-32(14-12-31)6-4-28-104(30-110-42-26-22-38-18-16-34-8-2-10-36-20-24-40(42)46(38)44(34)36)106-97-83-75-64-56-49-47-48-50-55(49)68(75)76-65-57(50)54-59-52(48)61-60-51(47)58-53(56)62-69-77-66(58)71(60)81-82-72(61)67(59)78-70-63(54)74(65)86-90-80(70)92-88(78)96(82)105(103)95(81)87(77)91-79(69)89(85(97)73(62)64)99(106)93-94(102(92)108(103,105)101(91)93)100(90)107(104,106)98(86)84(76)83/h1-2,7-26,29-30H,3-6,27-28H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
PJLNPAHORNWQLJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
23.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1361.291204
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C108H36N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1361.45484
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=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=NC1=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)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=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=NC1=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
24.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1360.287849
110
3
0
3
0
0
0
0
1
1