16155075
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82
84
20
25
71
19
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72
8
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7
11
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18
26
13
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69
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90
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117
118
1
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2
1
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
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118
13.2448
11.0384
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
10.1886
8.4498
8.2798
10.6113
11.0221
11.0317
9.4463
8.8337
12.0086
11.8761
10.149
9.4352
12.6388
10.195
13.6344
11.8825
13.7694
12.6443
13.6365
12.8371
13.2487
12.384
8.8895
9.1424
6.249
5.6797
9.2238
8.3956
8.8168
8.5898
7.7429
10.8382
11.1883
10.3844
10.8899
11.0286
9.7005
8.3304
12.3167
12.0652
10.7167
9.0688
14.2336
13.0452
11.7209
11.692
14.2263
12.4226
13.7502
11.7674
1.7939
-2.5376
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
2.7726
-0.6409
2.4662
3.7142
3.3216
2.9108
-0.6957
-1.4041
3.17
2.781
-1.4045
-2.0109
2.3961
-2.4015
1.0336
-2.4057
0.19
-2.0189
-0.6539
-0.1661
-1.4152
-1.0554
3.0363
0.4225
1.9886
1.3645
4.3709
4.3207
2.1562
3.0032
2.7762
3.1372
3.9411
4.2912
3.9274
3.5308
-0.1302
-1.7662
3.7081
3.3715
-1.1553
-2.511
0.8742
0.8408
-3.0043
-1.8157
-0.8453
0.295
-1.7798
-0.9912
3
3
3
3
8
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8
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8
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8
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8
8
8
8
8
8
5
6
7
8
9
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11
11
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13
15
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66
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69
69
70
70
73
74
75
76
77
78
79
80
85
85
86
86
87
88
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
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65
66
65
66
67
68
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
3.396
Cactvs
xemistry.com
2012.02.08
5020
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
00000371E07F30000000000000000000000000000001E3C60C103060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000
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)22-9-13-24(14-10-22)90-16-20-5-3-19(4-6-20)15-89-23-11-7-21(8-12-23)81-85(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
TXTOFWZIAQAOSM-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=C(COC%20=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%20)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=C(COC%20=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%20)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