16146230
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20
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28
83
84
157
85
86
158
91
94
92
93
20
23
24
34
36
33
35
30
103
104
29
105
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32
109
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31
107
108
32
37
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5
255
1
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7
0.7778
8.75
5.8333
12.8333
1.75
8.75
5.25
12.25
1.75
8.1667
3.5
1.1667
10.5
3.5
10.5
5.5
12.5
1.75
8.75
0.6364
7
3.5
10.5
8.2727
5.25
1.9091
12.25
5.8333
12.0909
12.8333
5.7273
9.5454
3.1818
10.8182
4.4546
7
11.6667
5.4444
13.3636
2.3333
8.5556
3.8889
10.1111
7
10.5
13.2222
3.5
1.1667
8.1667
5.25
8.75
1.75
12.25
5.25
8.75
1.75
12.25
5.25
8.1667
12.25
1.1667
3.5
7.7
0.7
10.5
5.8333
9.1
2.1
12.8333
7.5833
3.5
10.5
0.5833
8.75
4.9
11.9
1.75
6.3
9.9167
2.9167
13.3
4.0833
7.5
11.0833
0.5
6.4167
9.5
2.5
13.4167
5.25
8.5
12.25
1.5
8.1667
4.5
11.5
1.1667
6.5
10.5
13.5
3.5
6.5534
8.2017
6.968
3.7892
13.9617
10.7505
0.2404
2.0731
4.8396
8.0188
6.1676
12.5188
13.2858
8.6739
15.069
6.9908
3.9053
6.9231
5.3445
11.541
0.1223
7.3949
3.9194
6.9567
10.239
7.0306
3.239
0.0306
10.9656
13.9494
10.239
7.0306
6.739
3.5306
13.739
10.5306
3.239
0.0306
7.4947
10.6875
3.6337
14.5005
10.3158
6.2882
10.5599
3.2772
8.0064
11.6346
4.6222
15.0011
6.9893
9.5929
2.6898
14.0912
5.8333
12.8333
3.1435
9.3195
0.3232
12.9542
8.2112
10.3689
3.3961
15.1762
0
-12.35
-15.8
-13.8
-14.15
-16.35
-21.8
-20.15
-20
-22.35
-8
-4.35
-8.35
-4.15
-30
-29.8
-30.15
-30.35
-6.35
-5.8
-10.35
-2.35
-8.15
-8.35
-9.8
-6.15
-10.15
-6
-7.8
-10.15
-8.15
-10.35
-10
-9.8
-10.35
-10
-10.15
-12
-12
-9.8
-12.15
-12.15
-11.8
-11.8
-12.35
-14.35
-12.35
-14.15
-14.35
-14
-16.15
-17.8
-18.35
-16
-18.15
-19.8
-20.35
-18
-22.15
-24
-22
-24.35
-24.15
-26.15
-26.35
-24.35
-23.8
-25.8
-26.15
-24.15
-27.8
-25.8
-26
-28.35
-28
-26
-26.35
-28.15
-26.35
-28.35
-27.8
-26.15
-28
-30
-28.15
-30.35
-28.15
-30.15
-29.8
-28
-28.35
-30.35
-27.8
-30.15
-32
-30.35
-30
-32.35
-29.8
-32.35
-30.15
-32.15
-9.8151
-11.5179
-6.2187
-7.0568
-6.1621
-6.8413
-10.5643
-11.8615
-10.2561
-9.2091
-9.8524
-10.6035
-12.5784
-9.7574
-9.5809
-12.7517
-12.8464
-11.6102
-12.7152
-12.7548
-15.7158
-15.5364
-15.0611
-16.3587
-18.6597
-17.8
-19.2097
-18.35
-14.857
-16.2616
-20.6597
-19.8
-19.0097
-18.15
-18.8597
-18
-21.2097
-20.35
-23.3573
-25.1397
-25.3729
-23.7295
-27.2896
-24.9855
-27.4271
-27.3601
-26.1393
-28.2791
-27.5821
-25.8997
-29.7712
-31.8669
-31.5089
-29.5815
-31.8
-32.15
-31.4065
-33.2757
-33.8483
-30.9174
-29.9672
-34.0644
-33.8662
-30.5329
8
8
8
8
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8
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8
8
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8
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8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
15
15
16
16
17
17
18
18
23
23
24
24
29
29
30
30
31
32
33
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35
36
37
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39
40
41
42
43
44
45
46
59
59
60
60
61
61
62
62
63
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66
67
68
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70
71
71
72
72
73
73
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74
75
76
77
78
79
80
81
82
83
84
85
86
95
97
83
84
85
86
91
94
92
93
34
36
33
35
32
37
31
38
40
39
42
41
44
43
45
46
48
47
49
50
49
50
48
47
63
67
64
68
66
70
65
69
76
75
78
77
79
80
81
82
84
92
83
91
85
93
86
94
88
87
90
89
87
88
89
90
96
95
97
98
96
98
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
2560
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FFC00000000000000000000000000000162C58B163060C183058B00000001FE00001E00100000000C0CE19E0631C6B3C99400A803246254008288202122200899203EEC988D66E2C4F1DB963C2AECD713CAE807B0D0F20EA0000100001840004000020000308000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C84H64N8O10/c93-81-89-47-51-43-73-74-44-52(51)48-90-82(94)92-50-53-45-75-76(46-54(53)49-91(81)84(92,56-17-5-2-6-18-56)83(89,90)55-15-3-1-4-16-55)102-42-38-98-72-26-14-10-22-60(72)80-64-30-29-63(86-64)79(59-21-9-13-25-71(59)97-37-41-101-75)67-33-31-65(87-67)77(57-19-7-11-23-69(57)95-35-39-99-73)61-27-28-62(85-61)78(66-32-34-68(80)88-66)58-20-8-12-24-70(58)96-36-40-100-74/h1-34,43-46,87-88H,35-42,47-50H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CXDCWNKICZQQBK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
13.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1344.47454
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C84H64N8O10
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1345.45456
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C2)C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C6=CC=CC=C6OCCO3)C3=CC=C2N3)C=C5)C2=CC=CC=C2O1)N4)C1=CC=CC=C1OCCO8
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COC2=C3C=C4CN5C(=O)N6CC7=CC8=C(C=C7CN9C6(C5(N(C9=O)CC4=C2)C2=CC=CC=C2)C2=CC=CC=C2)OCCOC2=CC=CC=C2C2=C4C=CC(=N4)C(=C4C=CC(=C(C5=NC(=C(C6=CC=CC=C6OCCO3)C3=CC=C2N3)C=C5)C2=CC=CC=C2O1)N4)C1=CC=CC=C1OCCO8
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
178
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1344.47454
102
0
0
0
0
0
0
0
1
3