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27
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1
5
7
9
11
21
3
1
6
8
10
12
22
3
1
7
5
13
17
27
3
1
8
6
14
18
28
3
1
21
3
5
69
91
1
1
22
4
6
70
92
1
1
1
5
255
1
2
3
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118
9.1671
4.7285
8.0307
7.7798
10.4751
7.0729
10.2306
6.2068
9.7389
7.9389
11.0386
7.0889
9.2364
6.2068
8.8328
7.9389
11.2329
5.2968
9.7389
8.8328
9.2722
8.3211
8.4316
7.0729
10.2749
8.077
8.7016
6.2997
7.0889
7.7012
5.2968
11.7503
6.1909
11.0142
4.71
11.8262
5.2888
9.9229
8.2552
6.1909
6.6858
5.2888
8.398
6.4681
7.7114
7.4725
12.7312
4.2579
9.9388
3.7953
5.6906
4.2754
6.709
6.5085
4.4894
12.8168
3.5945
8.8581
3.5156
5.6651
5.6546
4.7986
3.7273
3.0892
2
2.7387
3.6743
2.7112
10.0682
7.177
7.0583
8.2798
10.0827
10.4859
6.4016
6.0997
10.0592
10.4612
5.6001
5.2552
9.9978
4.7734
8.0969
5.1274
6.952
5.9086
6.985
5.1509
6.1708
5.2785
9.289
9.0337
8.8836
8.1235
6.249
5.6797
6.9136
6.4554
7.203
8.8168
8.5898
7.7429
10.7027
11.0964
6.8284
5.7787
10.6787
11.0664
6.0109
4.7548
8.5225
7.9938
4.8699
5.6549
7.5368
4.5744
6.2217
4.7804
4.7698
2.7593
0.8574
0.864
0.9055
-1.3605
1.924
-0.8605
0.1603
-0.8605
-1.054
-2.402
2.2539
0.1395
0.6742
0.1395
1.6211
-1.3673
-0.8813
-1.3951
-0.1018
-0.5326
1.5834
0.6395
-1.7622
-2.5091
2.2756
0.6344
1.681
3.2932
0.6464
-0.286
-2.9297
2.6524
-0.1557
0.7583
-2.4089
-2.7315
-3.5413
2.2088
3.1134
1.688
-4.4348
-3.9399
-5.2802
-4.2374
1.2686
-2.4326
2.8243
-0.6318
3.4206
1.9529
-4.954
-6.6671
-3.4481
2.3041
-1.6432
2.9585
1.2319
-5.0364
-6.0753
-4.4485
3.1966
0.296
-1.3576
-2.1902
-3.8501
-3.2055
0.7219
-0.5876
0.624
1.73
1.809
1.7885
0.1743
-0.1983
2.8958
2.9337
0.9088
0.5756
3.9812
1.6148
5.1782
3.8331
5.1434
4.6707
6.1224
5.2916
6.6671
6.2629
-0.9516
-0.9959
2.8683
2.4998
1.2524
0.6283
1.2269
0.4793
0.0211
1.42
2.2669
2.04
1.8115
1.68
0.6241
-0.7287
2.92
3.0684
1.3731
0.2095
5.6291
4.5668
4.3971
3.5074
6.4053
5.0635
7.285
6.6322
3
3
3
3
8
8
8
8
8
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8
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5
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79
80
85
85
86
87
88
89
11
12
27
28
15
19
16
20
25
32
26
33
23
30
24
31
16
23
24
34
36
35
37
20
25
26
91
92
29
29
38
39
40
34
41
35
42
36
43
37
44
49
50
47
48
39
45
46
41
42
51
52
45
54
46
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53
53
54
56
55
57
56
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57
59
52
58
59
60
61
62
65
66
63
64
61
62
67
68
64
65
66
67
68
68
73
74
75
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77
78
79
80
81
81
82
82
86
87
88
89
90
90
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5950
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
00000371E07F3000000000000000000000000000000162C408103060C1020000000040015000001E00000000000E2CE198063206830004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A807D0D0E30FA0000000001000004000000000200000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C86H28N2O2/c1-87-17-83-73-57-46-35-28-29-33-26-25-30-27-31(26)42-51-40(33)47-36(29)38-37(35)48-45-49(38)60-58(47)74-62(51)66-53(42)44-34(27)43-52-41(30)50(39(46)32(25)28)61(73)65(52)77-67-54(43)55(44)68-72-71(67)79-69-63(75(83)59(48)57)56(45)64-70(69)80(72)86(78(66)68)82(88(2)18-84(74,86)76(60)64)20-9-13-24(14-10-20)90-16-22-6-4-3-5-21(22)15-89-23-11-7-19(8-12-23)81(87)85(77,79)83/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
GRABDMNOEVMVOS-XQFMIXJASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
17.8
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=C9C%10=C%11C%12=C%13C9=C9C7=C5C5=C7C9=C%13C9=C%13C7=C7C52C1C1=CC=C(C=C1)OCC1=CC=CC=C1COC1=CC=C(C=C1)C1C25C9=C%12C9=C%11C%11=C%12C%10=C8C8=C6C6=C4C4=C3C3=C7C(=C%132)C2=C3C3=C4C4=C6C8=C%12C6=C%11C7=C9C5(C2=C7C3=C46)CN1C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C9=C9C7=C5C5=C7C9=C%13C9=C%13C7=C7C52[C@H]1C1=CC=C(C=C1)OCC1=CC=CC=C1COC1=CC=C(C=C1)[C@@H]1C25C9=C%12C9=C%11C%11=C%12C%10=C8C8=C6C6=C4C4=C3C3=C7C(=C%132)C2=C3C3=C4C4=C6C8=C%12C6=C%11C7=C9C5(C2=C7C3=C46)CN1C
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