16155916
1
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118
7
7
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1
1
1
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1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
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1
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1
1
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81
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83
84
84
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85
86
86
87
87
88
88
89
90
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
91
92
59
93
94
37
38
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42
39
40
32
43
44
34
45
46
95
96
39
49
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55
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61
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55
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66
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62
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63
71
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72
99
100
65
66
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68
69
70
69
70
70
75
101
102
76
103
104
81
82
83
84
77
78
79
80
79
105
80
106
107
108
85
109
86
110
87
111
88
112
89
113
89
114
90
115
90
116
117
118
2
1
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
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2
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2
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2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
2
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
2
1
1
1
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
2
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
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
8
9
10
11
12
13
14
15
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102
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108
109
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112
113
114
115
116
117
118
4.795
10.2467
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
6.9433
10.449
10.6209
6.8316
8.2228
4.8558
9.8847
5.4346
6.3367
5.4346
9.8192
7.8011
5.7925
9.4095
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
7.8572
3.235
7.8134
11.2256
8.5438
3.8731
6.8548
2.8845
3.6818
2.7984
2.1458
5.8109
2.8569
2
2.2777
8.8419
11.6865
4.2351
10.1915
9.8857
11.7676
10.4854
10.8001
11.113
11.4578
4.6728
3.2376
11.0286
9.2992
4.1129
2.6778
10.9735
9.2441
3.1154
10.0812
6.3351
7.3833
11.0131
10.1215
6.0639
8.8563
7.2916
8.0629
11.8447
10.7281
8.4789
8.8662
12.2747
11.088
9.9939
11.2044
10.6349
12.0062
5.2912
2.9663
11.5819
8.7802
4.3842
2.0593
11.4925
8.6909
2.7683
10.047
-1.7556
2.9375
0.9307
-2.0132
-1.5132
1.9298
-2.5136
1.392
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
-3.3881
1.0112
0.2528
2.4607
-3.1618
-0.8084
-1.534
1.0353
-3.5824
-3.0616
2.1607
3.6552
-1.685
2.3905
-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
-5.9329
-0.3567
-3.9855
0.2964
-5.0875
2.5439
-5.6067
-2.8429
-4.4509
-4.991
-2.0103
-5.6891
-3.8582
-3.9903
-3.0203
-4.2228
-0.6531
-0.927
3.936
-4.067
-1.7054
-3.2581
-3.5398
-2.4705
-2.7144
-0.0279
-0.9976
4.4829
4.3874
0.8007
-0.169
5.4814
5.3859
0.7301
5.9329
-3.5086
-2.9514
1.2686
0.4848
-1.1276
2.6704
-4.3204
-3.418
0.3294
-0.0735
-4.7255
-3.6033
-0.8491
-0.8151
-2.8802
-4.0098
-2.0758
-3.0036
0.0159
-1.5551
4.203
4.0483
1.3582
-0.2128
5.8206
5.6658
1.2439
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
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8
8
8
8
8
8
8
8
8
8
8
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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
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
82
83
84
85
86
87
88
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
82
83
84
77
78
79
80
79
80
85
86
87
88
89
89
90
90
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4880
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
00000371E07F0000000000000000000000001830000183060C103060C1830608000000015400001C00000000000E08C1180430C0C2000000A0023463440082000020020008880020648808202280919180200060800008C8071080C00FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C88H28N2/c1-3-11-25(12-4-1)89-21-83-19-7-9-23-15-17-24(18-16-23)10-8-20-84(22-90-26-13-5-2-6-14-26)86-77-63-55-44-36-29-27-28-30-35(29)48(55)56-45-37(30)34-39-32(28)41-40-31(27)38-33(36)42-49-57-46(38)51(40)61-62-52(41)47(39)58-50-43(34)54(45)66-70-60(50)72-68(58)76(62)85(83)75(61)67(57)71-59(49)69(65(77)53(42)44)79(86)73-74(82(72)88(83,85)81(71)73)80(70)87(84,86)78(66)64(56)63/h1-6,11-18,21-22H,7-10,19-20H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XPMDVDIVDWAOCZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
17.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1112.225249
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C88H28N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1113.17732
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=NC1=CC=CC=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=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
1112.225249
90
3
0
3
0
0
0
0
1
1