16156411
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8
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1
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74
7
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6
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27
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57
87
88
38
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89
90
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33
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35
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47
91
92
40
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80
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83
105
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85
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85
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110
111
2
1
1
2
1
1
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1
1
1
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1
1
1
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1
1
1
1
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1
5
6
9
12
16
3
1
6
5
9
13
17
3
1
8
4
7
24
36
3
1
1
5
255
1
2
3
4
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111
4.795
10.0261
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
10.8632
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
11.2024
11.3822
10.5241
-2.5283
6.1586
2.1647
0.158
-2.7859
-2.2859
1.157
0.6193
-3.2864
-0.7512
0.2556
-2.2859
-1.2859
-1.2859
-0.7859
-3.8274
-2.7928
0.4986
1.8678
-1.2651
0.7834
-2.8206
-0.7791
0.2385
-0.5199
1.688
-4.1609
-3.9346
-1.5811
-2.3067
0.2625
-4.3552
-3.8344
1.3879
2.8825
1.6177
-2.4578
-2.4794
1.9952
-3.1877
0.5275
-4.9668
-2.0572
-5.3653
-3.8581
-0.6671
3.414
-4.1569
-0.1935
-1.7114
2.996
-5.6628
-3.0686
-4.8736
3.1423
3.5156
-0.4763
-6.7056
-1.1294
-4.7583
-5.8602
1.7712
-6.3794
-3.6157
-5.2236
-5.7637
-2.783
-6.4618
-4.631
-4.763
-3.793
-1.4258
-4.9956
3.1632
-2.4782
-4.8398
-3.2433
-3.4871
-4.0308
-4.3125
3.7102
3.6147
4.7087
4.6132
5.1602
6.7056
0.4959
-0.2879
-4.2814
-3.7241
1.8977
-1.9003
-0.4433
-0.8462
-5.0931
-4.1907
-1.6218
-1.5879
-5.4982
-4.376
-2.8485
-3.7764
-3.653
-4.7825
3.4303
3.2756
5.0478
4.8931
6.1866
7.0448
7.2247
3
3
3
8
8
8
8
8
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8
8
8
8
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8
5
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53
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58
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61
62
63
64
65
65
66
67
68
69
70
74
74
75
75
76
76
77
78
81
82
83
84
16
17
36
14
20
15
21
14
22
15
23
15
28
32
29
33
25
34
26
35
25
30
26
31
28
30
29
31
38
39
42
43
40
41
33
44
45
35
46
47
40
50
41
51
48
49
48
52
49
53
52
54
53
54
50
55
51
56
58
59
61
62
63
64
65
56
66
67
61
63
62
64
66
67
68
69
68
69
70
71
70
71
71
81
82
77
78
79
80
79
80
83
84
85
85
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4760
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
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
00000371E07E3000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E0CE1980632C6C2000400A8023C73C400820800202200088801266C880C263284B19B80302064C01108E807B8C8C08FC0400200001000008080040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C83H25NO2/c1-86-21-12-10-20(11-13-21)84-16-78-14-2-4-18-6-8-19(9-7-18)5-3-15-79(17-85)82-72-58-50-39-31-24-22-23-25-30(24)43(50)51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52-41(33)46(35)56-57-47(36)42(34)53-45-38(29)49(40)63-67-55(45)65-61(53)71(57)80(78)70(56)60(52)64-54(44)66(62(72)48(37)39)76(82)68-69(75(65)81(78,80)74(64)68)77(67)83(79,82)73(63)59(51)58/h6-13,16-17H,2-5,14-15H2,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LKZYZDUWLILOJL-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
1067.188529
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C83H25NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1068.0921
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=O)C=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=O)C=C4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
38.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1067.188529
86
3
0
3
0
0
0
0
1
1