16155076
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91
112
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114
115
1
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2
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8
9
10
11
12
3
1
9
8
10
13
14
3
1
10
8
9
26
27
3
1
15
16
18
21
43
3
1
18
15
28
32
37
3
1
1
5
255
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115
5.7948
7.2594
4.6269
7.4883
10.2256
11.1111
10.6314
6.7533
5.8873
5.887
7.6194
6.7373
4.9934
5.8873
9.1162
8.5294
5.3946
9.7391
7.6194
6.7533
8.5294
7.6353
8.5374
4.9934
4.0873
5.6258
6.8783
10.3106
5.3495
6.7373
9.5508
10.2317
4.0873
8.5374
7.1404
5.7492
10.6756
3.3511
7.6353
6.125
9.5683
8.1356
9.6676
3.5956
10.5494
12.5337
3.5513
4.8796
2.7876
7.3581
9.3368
6.1708
9.1566
4.1929
10.0989
3.9033
6.3537
7.0364
12.9409
12.3914
2.0759
2
11.0999
3.0016
5.33
8.0761
12.0805
8.1611
2.1086
5.0804
3.3534
2.032
11.6517
10.8583
10.153
6.3625
8.2507
11.8011
11.9519
10.0983
12.3277
7.2232
12.9281
11.9839
13.3039
10.281
9.8721
11.2238
13.6041
8.2168
9.1581
7.4472
9.171
8.3648
5.7583
6.7843
8.1687
8.8652
8.3326
11.5328
12.2724
12.1416
9.5137
13.1143
12.5684
13.723
9.8098
10.1108
9.3533
11.3371
14.2093
8.2919
6.98
9.7225
8.44
-2.7443
-1.8538
-1.7132
-0.137
-2.2034
-0.9216
-0.0689
-0.2967
0.2033
-0.7972
0.2033
-1.3382
-0.3314
1.2033
0.4985
-0.3036
-1.2406
1.2808
1.2033
1.7033
1.7101
-1.866
-1.3452
1.7379
0.1825
-1.7605
-0.9293
-0.8891
-2.2708
2.7448
-1.6101
1.986
1.2241
2.7517
-2.7706
2.8519
0.9301
-0.5627
3.2725
-2.9504
2.7754
-3.0779
-0.3357
-1.5812
-1.9086
-0.8637
2.105
3.4061
1.3968
4.2827
3.7909
-3.9651
-3.3103
-2.4184
-2.8538
3.0743
4.5802
-4.4966
0.6156
2.0481
0.6288
-0.4155
-3.1603
3.5419
4.4815
-3.9848
-2.7937
5.3792
3.0581
-4.1885
4.598
1.9017
0.7131
1.9132
-1.2079
-3.5652
-1.986
2.2466
-0.2407
2.5631
1.4501
-4.0706
-0.4577
3.2297
1.2331
3.5463
-3.1368
3.8796
0.2792
-4.1663
-3.8344
-5.0275
-4.8171
-5.3792
-3.7044
-3.1109
-2.6005
-2.0679
-1.3714
-0.6976
1.8436
2.0415
2.3564
-1.0491
3.4364
1.69
3.9492
-3.709
-2.7973
4.4891
0.1447
-4.7817
-5.4351
-5.1003
-5.9946
3
3
3
8
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78
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82
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84
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86
90
91
92
93
12
14
27
16
19
17
22
17
25
20
24
21
23
29
37
20
21
30
34
23
35
31
33
36
33
38
31
45
40
44
36
39
42
41
46
47
39
41
40
42
48
44
49
50
52
51
53
54
46
55
59
49
56
56
57
61
51
57
60
54
58
55
58
62
63
64
65
66
60
67
68
62
69
70
66
67
65
69
68
70
71
71
72
72
72
79
81
78
80
84
83
86
85
90
92
89
88
89
88
91
93
94
94
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4530
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07E3800000000000000000000001800000183060C183060C1830400000040015400001E00000000000E88A198023208C2000400A80320F20C04820000200000088801200C8808263688B11982300065E00108A80798F9F99FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C87H21NO6/c1-92-80(90)86-81(91)94-17-19-10-8-9-18(15-19)16-93-79(89)78-82-70-60-52-43-36-27-25-23-22-24-26-28(23)40-41-35(25)37(36)51-55(52)66-69(70)77-76(82)67-64-53-44-32(34-33(26)45-47(40)59-57(41)58(51)73(66)84(86)74(59)68-56(45)46(34)54(53)65(67)75(68)85(77,84)86)30(24)39-38-29(22)31(27)42-48(38)62-63(49(39)44)72(64)83(82,71(62)61(60)50(42)43)87(88-78,20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15H,16-17H2,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JSEHSYLJBBIPRI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
17.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1175.136887
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C87H21NO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1176.10074
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C4=NC(C56C47C8=C9C3=C4C%10=C%11C%12=C%13C%14=C%10C%10=C3C3=C9C5=C5C9=C3C3=C%15C9=C9C%16=C%17C%18=C%19C%20=C%16C%15=C(C%14=C3%10)C%20=C%13C3=C%19C%10=C%13C(=C3%12)C11C%11=C4C8=C3C12C%13=C1C(=C%18%10)C2=C(C1=C73)C6=C5C9=C%172)(C1=CC=CC=C1)C1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)C12C(=O)OCC3=CC=CC(=C3)COC(=O)C4=NC(C56C47C8=C9C3=C4C%10=C%11C%12=C%13C%14=C%10C%10=C3C3=C9C5=C5C9=C3C3=C%15C9=C9C%16=C%17C%18=C%19C%20=C%16C%15=C(C%14=C3%10)C%20=C%13C3=C%19C%10=C%13C(=C3%12)C11C%11=C4C8=C3C12C%13=C1C(=C%18%10)C2=C(C1=C73)C6=C5C9=C%172)(C1=CC=CC=C1)C1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
91.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1175.136887
94
5
0
5
0
0
0
0
1
1