16154971
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19
25
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72
7
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11
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69
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90
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117
118
1
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1
1
5
7
9
11
19
3
1
6
8
10
12
20
3
1
7
5
13
15
25
3
1
8
6
14
16
26
3
1
19
3
69
5
91
2
1
20
4
70
6
92
2
1
1
5
255
1
2
3
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118
15.0909
8.9954
12.3833
7.7798
11.0386
7.0729
11.8243
6.2068
10.2749
7.9389
10.4751
7.0889
8.398
6.2068
11.8262
5.2968
9.7389
8.8328
11.384
8.3211
9.7389
8.077
9.9229
7.9389
12.6554
6.2997
7.7114
7.0729
10.2306
6.1909
8.8328
8.2552
11.2329
5.2888
6.5085
5.2968
11.3273
4.71
8.4316
7.4725
6.709
7.0889
9.2364
6.4681
11.0142
4.2579
5.6546
5.2888
7.7012
4.4894
5.6651
6.1909
11.4412
3.7953
6.6858
4.7986
9.9388
3.5945
3.6743
4.2754
2
3.5156
5.6906
2.7112
4.6696
2.7387
3.7273
3.0892
12.5521
7.7483
13.0019
8.2798
13.3166
13.5978
7.9324
7.5256
14.1105
14.4183
8.0768
7.6748
14.9329
8.1814
14.8769
10.0369
14.3119
11.2034
13.2587
13.4514
12.2221
12.3801
11.6777
9.0294
13.2311
12.9445
6.249
5.6797
12.5147
13.3854
13.489
8.8168
8.5898
7.7429
12.8612
13.973
8.546
6.9058
13.6701
14.9279
8.6931
7.0796
15.4795
14.2922
10.1804
10.2451
13.0018
13.8026
11.9456
12.5558
3.5341
6.4392
-0.3011
2.5167
0.5988
0.2923
1.2173
0.7923
-0.1095
0.7923
2.5582
-0.7492
-2.7821
1.7923
2.4111
0.2854
0.7715
0.2576
-0.3396
1.1201
1.8131
-0.8564
-1.0787
1.7923
0.6612
2.2872
-3.6275
2.2923
3.5768
-1.277
2.3269
-1.8886
3.2738
-0.7562
-5.0144
2.2991
-7.2265
1.497
3.2362
-2.5847
-3.3012
3.3338
3.9066
-2.2871
4.3052
-0.7799
-4.4225
3.3407
4.946
-1.7954
-3.3836
3.8615
-4.6017
1.021
4.7662
-2.7958
4.477
0.0095
-2.1973
3.6057
0.2952
2.8847
5.0734
-1.5528
5.3058
-0.5375
4.8494
1.9488
-0.13
2.1595
-1.0868
3.3828
0.7268
0.4311
3.2929
3.3251
1.5565
1.2885
4.4321
4.5024
2.3579
5.5756
4.7014
7.0081
5.745
7.2265
6.2025
6.5622
6.6966
7.0728
-1.1373
1.59
0.4311
1.2097
2.9051
2.281
-1.4703
-1.574
-0.7033
3.0728
3.9197
3.6928
1.1476
-0.0625
3.2042
3.3057
1.9929
0.9354
4.3649
4.6759
4.5556
4.4953
7.6112
6.4241
5.6383
7.0732
6.1416
7.6674
3
3
3
3
8
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8
8
8
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5
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73
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79
80
85
85
86
86
87
88
11
12
25
26
17
23
18
24
21
29
22
30
27
35
28
36
33
37
34
38
18
21
22
91
92
31
32
27
32
28
31
41
42
33
43
34
44
39
40
45
46
37
47
38
48
53
54
42
43
41
44
51
52
49
50
49
57
50
58
51
59
52
60
55
56
56
55
57
61
58
62
63
64
65
66
61
64
62
63
67
68
65
66
67
68
68
73
74
75
76
77
78
79
80
81
81
82
82
87
88
89
90
89
90
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
3560
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C86H28N2O2/c1-87-17-83-73-57-45-33-25-26-30-27-31-39-47(35(27)33)59(57)75(83)63-51(39)43-54-42(31)50-38(30)46-34(26)36-28-29(25)37(45)49-41-32(28)40-48(36)60-58(46)74-62(50)66(54)78-70-55(43)67(63)79-71-69-56-44-52(40)64-68(56)80(72(70)71)86(78)82(88(2)18-84(74,86)76(60)64)22-9-13-24(14-10-22)90-16-20-5-3-19(4-6-20)15-89-23-11-7-21(8-12-23)81(87)85(79,83)77(69)65(53(41)44)61(49)73/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ONFRPPAPJONSRK-HWOAXINESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
18.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1120.215078
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C86H28N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1121.15472
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22C1C1=CC=C(C=C1)OCC1=CC=C(COC7=CC=C(C=C7)C7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22[C@@H]1C1=CC=C(C=C1)OCC1=CC=C(COC7=CC=C(C=C7)[C@H]7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
24.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1120.215078
90
6
2
4
0
0
0
0
1
1