16156495
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27
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1
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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
69
5
91
2
1
22
4
70
6
92
2
1
1
5
255
1
2
3
4
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118
13.9792
7.9305
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
10.6377
7.3222
7.0583
8.2798
11.9561
11.6476
7.2817
6.737
13.0445
12.6861
7.1955
6.6467
13.7516
7.0638
13.6957
9.1264
12.9404
10.4852
11.8182
12.1837
10.4982
11.1896
9.5081
7.511
8.8836
8.1235
6.249
5.6797
6.9136
6.4554
7.203
8.8168
8.5898
7.7429
12.2352
11.2618
7.901
6.1368
13.5069
12.3174
7.8134
6.0313
14.0401
13.1236
8.6366
9.324
12.074
12.3844
9.9249
10.9338
-1.7668
-4.5066
2.8027
2.8093
2.8508
0.5848
3.8693
1.0848
2.1056
1.0848
0.8913
-0.4567
4.1992
2.0848
2.6195
2.0848
3.5664
0.578
1.064
0.5502
1.8435
1.4127
3.5287
2.5848
0.1831
-0.5638
4.2209
2.5797
3.6263
5.2386
2.5917
1.6593
-0.9844
4.5977
1.7896
2.7036
-0.4636
-0.7862
-1.596
4.1541
5.0587
3.6333
-2.4895
-1.9946
-3.3349
-2.2921
3.2139
-0.4873
4.7696
1.3135
5.366
3.8982
-3.0087
-4.7218
-1.5028
4.2494
0.3021
4.9038
3.1772
-3.0911
-4.13
-2.5032
5.1419
2.2413
0.5877
-0.2449
-1.9048
-1.2603
1.9743
0.4726
2.5693
3.6753
1.596
1.1421
-0.8355
-0.768
0.7612
0.3456
-2.1413
-2.1367
-0.4141
-3.4434
-3.1089
-5.1785
-4.2539
-5.366
-5.0428
-3.6074
-4.3708
-3.655
2.6601
1.6701
4.8136
4.445
3.1977
2.5736
3.1722
2.4246
1.9664
3.3653
4.2122
3.9853
2.1497
0.6568
-0.8655
-0.6126
1.1743
-0.1529
-2.1929
-2.2119
-3.6244
-2.8699
-5.5588
-4.5909
-5.6075
-3.0208
-4.1348
-3.0902
3
3
3
3
8
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5
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73
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79
80
85
85
86
86
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
55
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
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
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
00000371E07F3000000000000000000000000000000162C408103060C1020000000040015000001E00000000000E2CE198063206830004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790F0EB0FA0000200000000004000040000000000000000000000
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)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(77,79)83/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
VKBULZRMDAXUCW-HWOAXINESA-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=C1)COC1=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=C1)COC1=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