16155140
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21
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7
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13
25
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1
8
10
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14
26
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1
9
7
15
21
43
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1
10
8
16
22
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255
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10.4109
9.9108
9.0835
8.435
7.6035
7.7798
6.6858
6.2068
7.7012
7.0729
6.1909
6.2068
5.6906
5.2968
8.4767
7.9389
7.0889
7.0729
5.2888
5.2968
7.6554
7.0889
8.4316
7.9389
6.2497
6.2997
4.2754
4.71
8.8328
5.8642
5.2888
10.2306
8.8328
6.7898
6.1909
9.6333
8.077
3.5156
3.7953
9.7389
10.4751
9.7389
8.6197
8.3211
3.7273
4.2579
3.0892
3.5945
7.8051
6.4681
11.8262
8.2552
11.0386
10.2749
2.7387
2
4.4894
8.7458
7.4725
11.7503
9.9229
2.7112
3.6743
4.7986
8.398
7.7114
6.5085
6.709
5.6546
5.6651
5.7259
5.6561
6.0981
6.0178
9.437
8.9924
4.7263
6.0562
6.2017
4.6624
6.8456
6.7079
5.1491
5.0461
5.4626
4.2025
4.0688
5.6779
6.644
6.426
4.9475
4.7643
4.4689
4.6783
5.4541
5.6949
11.3435
10.8895
12.0449
11.7294
11.4541
12.3725
11.339
12.2597
6.6724
4.4312
4.4142
6.8215
7.434
7.3104
4.6856
4.6182
5.7107
3.5827
3.4527
5.9729
6.8538
7.1074
4.1617
4.3591
4.1009
4.3535
5.2794
5.5699
11.9089
11.0202
10.7176
10.6954
10.8766
12.9886
10.7253
12.8437
3.6009
-0.7275
4.4052
-1.208
1.7609
1.7365
3.986
0.0121
4.1658
-0.4879
3.0813
1.012
4.2932
-0.4948
3.4861
0.0121
2.5536
1.512
2.5605
1.5189
5.1804
-1.5295
2.4559
1.012
2.5043
1.507
2.8255
0.7168
1.5467
5.2939
-1.5364
2.7966
-0.5226
5.712
-2.0572
3.6338
-1.6366
2.1045
0.2408
1.0329
1.778
-0.0088
2.924
0.3399
4.0691
-1.5601
1.1685
-0.7707
5.7946
-3.0673
1.6309
-2.6688
-0.1814
-0.8897
-1.3177
-0.485
-2.5756
5.4038
-3.3649
0.5865
-1.859
-2.333
-2.9776
-3.576
-3.5623
-4.4077
-5.7946
-4.0814
-5.2028
-4.1638
1.6525
3.3091
2.4864
0.5475
3.4698
-0.3778
1.6802
4.2255
0.7729
3.1975
3.1508
-0.1763
2.8016
0.3118
5.0303
0.8283
4.0022
-0.0789
4.1302
-1.1358
3.781
-0.6477
4.9186
-0.0512
-1.3714
4.4454
3.2907
-0.6382
2.6023
-0.1279
1.792
1.6758
0.7958
0.6995
4.2948
2.2255
2.6293
0.7558
2.9554
-0.0302
2.3897
0.7605
5.5985
0.8455
3.933
-0.6242
-1.5845
4.5421
-0.7938
3.9764
5.4176
-0.5794
-1.9663
5.0526
3.5451
2.7616
-1.2339
-0.0494
2.0176
1.7453
0.7078
0.4913
3
3
3
3
8
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91
92
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99
100
100
101
102
25
26
21
22
17
19
18
20
27
30
28
31
23
32
24
33
18
23
24
20
27
28
34
36
35
37
29
29
38
39
40
34
45
35
46
36
41
37
42
49
50
51
52
39
47
48
41
42
53
54
47
56
48
57
55
55
56
58
57
59
58
60
59
61
54
60
61
62
63
64
67
68
65
66
63
64
69
70
66
67
68
69
70
70
77
79
78
80
81
83
82
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86
85
88
87
89
90
91
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94
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95
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95
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102
103
104
103
104
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
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
00000371E07F38000000000000000000000000000001020408103060C1830000000040015400001E00000000000E88A19802300882000400A80320F20C04820000200000088801200C8808263280B11982300064C00108A80798D9F19FC0000000000000008000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H28N2O4/c101-91-89-93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)46-45(43)56-53-57(46)68-66(55)82-70(59)74-61(50)52-42(35)51-60-49(38)58(47(54)40(33)36)69(81)73(60)85-75-62(51)63(52)76-80-79(75)87(95(85,93)97(99-89,29-13-5-1-6-14-29)30-15-7-2-8-16-30)77-71(83(93)67(56)65)64(53)72-78(77)88(80)96(86(74)76)94(82,84(68)72)90(92(102)104-26-28-23-21-27(22-24-28)25-103-91)100-98(96,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24H,25-26H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LPYFJXNGYRLDBW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
19.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1297.208262
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C98H28N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1297.28192
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC=C(COC(=O)C3=NC(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%17=C%17C%15=C%15C%14=C%14C%22=C%13C%11=C%11C3=C3C8=C6C6=C8C3=C%11C%22=C3C8=C8C6=C4C4=C(C%21=C%17C6=C%15C%11(C%143C(=NC%11(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C8=C46)C5=C%20C7=C%19C9=C%10C%18=C%16%12)(C1=CC=CC=C1)C1=CC=CC=C1)C=C2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC=C(COC(=O)C3=NC(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%20=C%21C%17=C%17C%15=C%15C%14=C%14C%22=C%13C%11=C%11C3=C3C8=C6C6=C8C3=C%11C%22=C3C8=C8C6=C4C4=C(C%21=C%17C6=C%15C%11(C%143C(=NC%11(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C8=C46)C5=C%20C7=C%19C9=C%10C%18=C%16%12)(C1=CC=CC=C1)C1=CC=CC=C1)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
77.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1296.204907
104
4
0
4
0
0
0
0
1
1