16155920
1
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8
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1
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94
36
35
73
6
7
9
10
5
8
11
15
8
12
16
7
17
18
23
35
26
36
13
19
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14
27
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34
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56
95
96
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99
100
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71
101
102
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104
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105
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108
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81
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79
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112
82
84
83
113
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121
2
2
1
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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
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121
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
11.025
9.3039
10.9773
9.231
11.9139
10.0441
11.8184
12.7551
12.7073
9.9864
11.7847
10.8625
13.5422
12.6388
13.5083
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
8.7891
8.671
11.9435
13.3062
9.4341
10.8353
14.0912
12.629
14.0363
-2.5682
2.1249
0.1181
-2.8258
-2.3258
1.1171
0.5794
-3.3262
-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
0.1986
-0.5598
1.6481
-4.2008
-3.9744
-1.621
-2.3466
0.2227
-4.395
-3.8742
1.348
2.8426
1.5779
-2.4976
-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
-0.5162
-6.7455
-1.1693
-4.7982
-5.9001
1.7313
-6.4193
-3.6555
-5.2635
-5.8036
-2.8229
-6.5017
-4.6708
-4.8029
-3.8329
-1.4657
-5.0354
3.1233
-2.518
-4.8796
-3.2832
-3.527
-4.0707
-4.3524
3.6607
3.5656
4.6595
4.5546
3.2026
5.1224
5.2003
3.7434
4.7422
6.1624
6.2414
6.7257
5.2775
6.7455
6.2686
0.456
-0.3278
-4.3212
-3.764
1.8578
-1.9402
-0.4832
-0.8861
-5.133
-4.2306
-1.6617
-1.6277
-5.5381
-4.4159
-2.8884
-3.8162
-3.6928
-4.8224
3.2201
4.8209
2.5833
3.4594
6.4443
7.3451
4.9894
7.3654
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
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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
8
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
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44
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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
80
81
82
82
83
84
85
86
86
87
88
89
90
90
92
93
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
84
83
85
86
85
87
89
88
90
88
92
91
91
93
94
94
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5130
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
00000371E07E2000000000000000000000001830000183060C103060C1830608000000C15400001E00000000000E08E1980630C0C2000000A8023C73C40082000020020008880120648808203280919180200060800008C8071888C08FC8000240001200009000048000240001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C92H27NO/c94-21-88-19-3-5-23-10-8-22(9-11-23)4-2-18-87(20-93-28-17-15-26-13-12-24-6-1-7-25-14-16-27(28)30(26)29(24)25)89-79-65-55-44-35-31-32-34-39-33(31)40-37-42(35)50(55)61-53-46(37)57-48(40)59-52(39)60-49-41(34)38-43-36(32)45(44)56-51(43)62-54-47(38)58(49)72-76-64(54)74(70(62)80(89)66(56)65)84-78-77-83(90(84,87)89)73(69(61)79)63(53)75-71(57)81-67(59)68(60)82(72)92(88,86(76)78)91(81,88)85(75)77/h1,6-17,20-21H,2-5,18-19H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WVGXJQHPUVVYLA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
18.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1161.209264
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C92H27NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1162.20488
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=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=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=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
1161.209264
94
3
0
3
0
0
0
0
1
1