22835624
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84
19
25
71
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72
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11
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69
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113
114
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90
117
118
1
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2
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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
6
70
92
1
1
1
5
255
1
2
3
4
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118
13.7325
9.4747
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
12.246
8.0113
13.0019
8.2798
12.9726
12.257
7.9827
8.7788
13.4924
12.8248
8.2381
9.0577
13.7543
8.7523
13.4292
10.3344
12.8742
11.2467
12.122
13.2941
11.7005
12.7135
11.6777
9.0294
13.2311
12.9445
6.249
5.6797
12.5147
13.3854
13.489
8.8168
8.5898
7.7429
13.4205
11.6662
7.3677
9.297
14.0511
12.441
7.6774
9.6776
14.0472
12.884
10.5707
10.4485
12.3888
13.9116
11.3555
12.9802
3.4664
5.4956
0.1156
2.9334
1.0155
0.709
1.634
1.209
0.3072
1.209
2.9749
-0.3325
-2.3654
2.209
2.8278
0.7021
1.1882
0.6743
0.077
1.5368
2.2298
-0.4397
-0.662
2.209
1.0779
2.7039
-3.2108
2.709
3.9935
-0.8603
2.7436
-1.4719
3.6906
-0.3395
-4.5977
2.7158
-6.8098
1.9137
3.6528
-2.168
-2.8845
3.7505
4.3233
-1.8704
4.7219
-0.3632
-4.0058
3.7574
5.3627
-1.3787
-2.9669
4.2782
-4.1851
1.4377
5.1829
-2.3791
4.8937
0.4262
-1.7806
4.0224
0.7119
3.3014
5.4901
-1.1361
5.7225
-0.1208
5.2661
2.3655
0.3772
2.3954
-0.6701
3.7994
0.9295
1.374
3.3076
3.0318
1.6797
2.1935
4.1838
3.9889
2.554
4.9379
4.3272
5.8022
5.0517
5.8274
5.5687
5.9765
6.736
6.8098
-0.7206
2.0067
0.8478
1.6264
3.3218
2.6977
-1.0536
-1.1573
-0.2866
3.4894
4.3364
4.1094
0.5008
1.5623
3.3856
2.6914
1.4108
2.6805
4.4485
3.9975
4.2778
4.032
6.3754
5.1928
6.1284
6.0329
7.2511
7.3694
3
3
3
3
8
8
8
8
8
8
8
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8
5
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69
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70
73
74
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78
79
80
85
85
86
86
88
89
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
87
89
90
90
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
3570
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
00000371E07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790F0EB0FE000020000100000C000040000200001000008000000
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)22-8-12-24(13-9-22)90-16-20-5-3-4-19(14-20)15-89-23-10-6-21(7-11-23)81(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?
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FBOZZOHLBDPGLL-NJFPBKJXSA-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(=CC=C1)COC1=CC=C(C=C1)C1C7%10C%14=C%15C%16=C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C
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(=CC=C1)COC1=CC=C(C=C1)[C@@H]1C7%10C%14=C%15C%16=C%17C%18=C%19C%20=C%16C%16=C%21C%20=C3C5=C%19C3=C6C8=C5C(=C%183)C3=C6C5=C9C%11=C5C6=C(C%15=C3%17)C7(C5=C%12C3=C%10C(=C%16%14)C(=C2%21)C4=C%133)CN1C
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