16156544
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94
35
73
36
74
6
8
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10
5
7
11
15
7
12
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8
17
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23
35
24
36
13
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27
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56
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100
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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
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4.8524
10.0967
8.5774
7.2187
6.3526
8.6215
6.3524
9.4647
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
6.7126
10.3654
10.6209
6.8316
8.2228
4.8558
9.8847
5.4346
6.3367
5.4346
9.8192
7.8011
5.8524
9.3151
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
7.3018
11.1798
7.8572
3.235
8.5438
3.8731
6.8548
2.8845
3.6818
2.7984
2.1458
5.8109
2.8569
2
2.2777
8.0693
11.8376
4.3524
9.9472
8.9487
12.282
9.864
12.4745
4.8524
3.3524
10.7287
9.0161
10.7363
12.3986
4.3524
2.8524
10.5792
8.8666
3.3524
9.6481
11.4903
10.8145
12.0608
11.4402
6.0927
7.2406
10.8509
10.1664
6.1624
8.7379
6.705
7.7125
11.7564
10.8188
7.547
8.3273
12.4556
11.3457
8.546
9.0316
12.8879
11.7016
9.6157
9.7648
13.0161
11.8558
5.4724
3.0424
11.306
8.5316
4.6624
2.2324
11.0637
8.2894
3.0424
9.5554
11.9131
10.2377
12.5972
11.0899
-3.3986
2.9856
0.9117
-2.0322
-1.5322
1.9108
-2.5326
1.373
0.0025
1.0093
-1.5322
-0.5322
-0.5322
-0.0322
-3.0737
-2.039
1.2524
2.6216
-0.5113
1.5371
-2.0668
-0.0253
-3.3742
1.2098
0.2338
2.4417
-3.1808
-0.8274
-1.553
1.0163
-3.6014
-3.0806
2.1417
3.6362
-3.3986
2.3618
-1.7256
2.749
-2.4339
1.2813
-4.213
-1.3035
-4.6116
-3.1043
0.0866
4.1677
-3.4032
0.5603
-0.9577
3.7497
-4.9091
-2.3149
-4.1198
3.896
4.2694
-4.0748
0.7918
-5.9519
-0.3757
-5.1065
2.5249
-5.6257
-2.8619
-4.4699
-5.01
-2.0293
-5.7081
-3.8772
-4.0093
-3.0393
-4.5738
0.1551
-2.5326
3.9744
-4.8282
-0.6453
-4.8161
-1.5402
-1.6666
-2.5326
4.5982
4.3393
-4.5385
-2.4525
-0.8006
-1.6666
5.587
5.328
-0.8006
5.9519
-4.0193
-3.5374
-3.3034
-2.7522
-3.3612
-3.0491
1.5954
0.6226
-3.9356
2.588
-4.2425
-3.6103
1.0197
0.2877
-4.9078
-4.01
0.2056
-0.2222
-5.2997
-4.2138
-0.7766
-0.8633
-5.3842
-4.2041
-1.842
-1.5802
-1.6666
-3.0695
4.372
3.9525
-0.2636
-1.6666
5.9738
5.5543
-0.2636
6.5649
-4.4727
-3.3101
-3.6143
-2.2406
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
8
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8
8
8
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8
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8
8
8
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8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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
58
58
59
59
60
61
62
63
64
64
65
66
67
68
69
73
73
74
74
79
80
81
82
83
83
84
84
85
86
87
88
91
92
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
58
59
60
61
62
63
64
55
65
66
60
62
61
63
65
66
67
68
67
68
69
70
69
70
70
79
80
81
82
85
86
87
88
91
92
93
94
89
89
90
90
93
94
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4960
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
00000371F07F0000000000000000000000001830000183060C103060C1830608000000015400001C00000000000E08C1180430C0C2000000A0023463440082000020020008880020648808202280919180200060800008C8071080C00FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C92H36N2/c1-7-15-29(16-8-1)93-25-87-23-11-3-5-13-27-19-21-28(22-20-27)14-6-4-12-24-88(26-94-30-17-9-2-10-18-30)90-81-67-59-48-40-33-31-32-34-39(33)52(59)60-49-41(34)38-43-36(32)45-44-35(31)42-37(40)46-53-61-50(42)55(44)65-66-56(45)51(43)62-54-47(38)58(49)70-74-64(54)76-72(62)80(66)89(87)79(65)71(61)75-63(53)73(69(81)57(46)48)83(90)77-78(86(76)92(87,89)85(75)77)84(74)91(88,90)82(70)68(60)67/h1-2,7-10,15-22,25-26H,3-6,11-14,23-24H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WLKZQCIZYQNXNX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
19.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1168.287849
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C92H36N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1169.28364
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC2=CC=C(CCCCCC3(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(CC1)C=NC1=CC=CC=C1)C=NC1=CC=CC=C1)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CCC2=CC=C(CCCCCC3(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(CC1)C=NC1=CC=CC=C1)C=NC1=CC=CC=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
1168.287849
94
3
0
3
0
0
0
0
1
1