16156082
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8
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90
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82
84
20
25
71
19
26
72
8
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10
19
7
11
15
20
12
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18
26
13
21
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28
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69
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86
113
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87
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115
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90
117
118
1
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2
2
1
1
1
1
2
1
1
5
8
9
10
19
3
1
6
7
11
15
20
3
1
7
6
12
16
25
3
1
8
5
17
18
26
3
1
19
4
69
5
91
2
1
20
3
70
6
92
2
1
1
5
255
1
2
3
4
5
6
7
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118
13.4166
11.3187
7.7798
9.6807
8.4316
7.0729
6.2068
8.0656
8.8328
7.0889
7.9389
6.2068
7.9389
7.0729
7.0889
5.2968
10.2306
7.7012
9.4298
8.3211
9.7389
6.1909
8.8328
5.2968
6.2997
8.8376
10.4751
8.077
6.6858
4.71
9.7389
5.2888
6.1909
5.2888
11.2329
11.3201
11.0386
5.6906
10.2749
4.2754
8.2552
3.7953
6.4681
4.2579
11.8262
10.2426
9.9229
3.5156
11.7503
8.7273
7.4725
3.5945
4.4894
7.7114
3.0892
12.5921
12.7649
8.398
3.7273
6.709
2.7387
4.7986
6.5085
2
5.6651
2.7112
5.6546
3.6743
10.2436
8.4653
8.2798
10.6113
10.9304
11.148
9.4584
8.8977
11.9116
12.0426
10.1961
9.5703
12.8279
10.4083
13.7434
12.2002
13.7719
12.9549
13.4989
14.6668
13.8668
14.7137
8.8895
9.1416
6.249
5.6797
9.2238
8.3956
8.8168
8.5898
7.7429
10.8382
11.1883
10.3844
10.6291
11.1682
9.7196
8.4083
11.9782
12.2653
10.7339
9.2332
14.319
13.1356
12.1078
11.9418
14.0514
15.1908
13.9069
15.2662
1.5722
-2.5462
1.6002
3.3482
2.3197
-0.6242
-0.1242
3.2503
1.4104
2.4173
-0.1242
0.8758
0.8758
1.3758
-1.6658
-0.6311
2.6603
4.0295
2.3802
0.2036
0.8966
2.945
-0.6589
1.3826
1.3707
3.8859
1.6417
-1.7729
3.8497
0.5805
-0.1451
2.4242
-2.1935
-1.6727
2.3574
4.5982
-0.3177
4.1569
-1.026
2.6892
-2.8051
0.1045
-3.2036
-1.6964
1.4946
5.6905
-1.9952
1.9682
0.4502
5.9309
-3.5012
-0.907
-2.7119
-4.544
1.0322
2.2082
3.2407
-3.6986
3.9329
-4.2177
-1.454
-3.7123
-5.9309
-0.6213
-4.3001
-2.4693
-5.339
-3.1138
2.7934
-0.6976
2.4662
3.7142
2.0649
2.9162
-0.8249
-1.5014
1.8661
2.735
-1.5017
-2.1184
2.2697
-2.4801
0.72
-2.3095
-0.1923
-1.7961
-1.0632
-0.6691
-2.2396
-1.682
3.0363
0.4256
1.9886
1.3645
4.3709
4.3207
2.1562
3.0032
2.7762
3.1372
3.9411
4.2912
1.5231
3.5359
-0.2626
-1.8821
1.2497
3.3136
-1.193
-2.6388
0.4896
0.5976
-2.9225
-1.7459
-1.3447
-0.3378
-2.8583
-1.9635
3
3
3
3
8
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8
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8
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6
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8
8
8
8
8
8
8
8
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8
8
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8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
6
7
8
9
9
10
10
11
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12
13
15
15
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18
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27
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65
66
67
69
69
70
70
73
74
75
76
77
78
79
80
85
85
86
86
88
89
10
15
25
26
13
21
14
22
13
23
14
24
14
28
33
30
34
27
35
29
36
91
92
27
31
29
32
28
31
30
32
37
41
38
42
39
40
34
43
44
36
45
46
39
49
40
50
47
48
47
51
48
52
51
53
52
53
49
56
50
57
54
55
58
59
60
61
62
58
60
59
61
57
63
64
63
64
65
66
65
66
67
68
67
68
68
73
74
75
76
77
78
79
80
81
81
82
82
87
88
87
89
90
90
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07F30000000000000000000000000000001E3C60C103060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790F0EB0FE000020000100000C000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C86H28N2O2/c1-87-17-83-73-59-49-38-29-25-26-28-33-27(25)34-31-36(29)43(49)53-47-40(31)51-42(34)52-45(33)56-46-35(28)32-37-30(26)39(38)50-44(37)54-48-41(32)55(46)67-70-58(48)69(64(54)74(83)60(50)59)79-72-71-76-65-57(47)68(63(53)73)78(71)86(79,83)82(87)22-8-12-24(13-9-22)90-16-20-5-3-4-19(14-20)15-89-23-10-6-21(7-11-23)81-85(80(70)72)77(67)66(56)62(52)75(61(51)65)84(76,85)18-88(81)2/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GVPPJNGZNQDATQ-HWOAXINESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
15.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1120.215078
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C86H28N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1121.15472
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%19C%13%13CN(C%17C%17=CC=C(C=C%17)OCC%17=CC(=CC=C%17)COC%17=CC=C(C1C2(C%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C%17)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%19C%13%13CN([C@H]%17C%17=CC=C(C=C%17)OCC%17=CC(=CC=C%17)COC%17=CC=C([C@H]1C2(C%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C%17)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
24.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1120.215078
90
6
2
4
0
0
0
0
1
1