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7
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1
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15
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255
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10.5311
10.0503
9.2127
8.5593
7.6035
7.7798
6.2068
6.6858
7.0729
7.7012
6.2068
6.1909
5.2968
5.6906
7.9389
8.4767
7.0729
7.0889
5.2968
5.2888
7.0889
7.6554
7.9389
8.4316
6.2497
6.2997
4.71
4.2754
8.8328
5.2888
5.8642
8.8328
10.2306
6.1909
6.7898
8.077
9.6333
3.7953
3.5156
9.7389
9.7389
10.4751
8.6197
8.3211
4.2579
3.7273
3.5945
3.0892
6.4681
7.8051
8.2552
11.8262
10.2749
11.0386
2.7387
4.4894
2
7.4725
8.7458
9.9229
11.7503
2.7112
4.7986
3.6743
7.7114
8.398
6.709
6.5085
5.6651
5.6546
5.7259
5.6561
6.0981
6.0178
9.5023
9.0595
4.7263
6.0562
6.2017
4.6624
6.8456
6.7079
5.1491
5.0461
4.2025
5.4626
5.6779
4.0688
6.426
6.644
4.7643
4.9475
4.4689
4.6783
5.4541
5.6949
11.459
11.0556
12.0636
11.8344
12.1995
13.0453
12.8411
13.4117
4.4312
6.6724
4.4142
6.8215
7.3104
7.434
4.6182
4.6856
5.7107
3.5827
3.4527
5.9729
6.8538
7.1074
4.1617
4.3591
4.1009
4.3535
5.2794
5.5699
12.0568
11.0615
10.969
10.7771
12.8154
13.4499
13.1279
14.0276
3.5024
-0.659
4.4118
-1.2439
1.7609
1.7365
0.0121
3.986
-0.4879
4.1658
1.012
3.0813
-0.4948
4.2932
0.0121
3.4861
1.512
2.5536
1.5189
2.5605
-1.5295
5.1804
1.012
2.4559
2.5043
1.507
0.7168
2.8255
1.5467
-1.5364
5.2939
-0.5226
2.7966
-2.0572
5.712
-1.6366
3.6338
0.2408
2.1045
1.0329
-0.0088
1.778
2.924
0.3399
-1.5601
4.0691
-0.7707
1.1685
-3.0673
5.7946
-2.6688
1.6309
-0.8897
-0.1814
-1.3177
-2.5756
-0.485
-3.3649
5.4038
-1.859
0.5865
-2.333
-3.576
-2.9776
-4.4077
-3.5623
-4.0814
-5.7946
-4.1638
-5.2028
1.6525
3.3091
2.4864
0.5475
3.4546
-0.378
1.6802
4.2255
0.7729
3.1975
3.1508
-0.1763
2.8016
0.3118
0.8283
5.0303
-0.0789
4.0022
-1.1358
4.1302
-0.6477
3.781
4.9186
-0.0512
-1.3714
4.4454
3.0557
-0.4358
2.222
0.2382
1.2011
1.9988
0.2315
1.0611
2.2255
4.2948
2.6293
0.7558
-0.0302
2.9554
0.7605
2.3897
5.5985
0.8455
3.933
-0.6242
-1.5845
4.5421
-0.7938
3.9764
5.4176
-0.5794
-1.9663
5.0526
3.2203
2.5799
-1.0497
0.1181
1.13
2.4687
-0.3182
0.9899
3
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3
8
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100
102
103
26
25
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
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41
37
42
49
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39
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48
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42
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54
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48
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55
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58
57
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58
60
59
61
54
60
61
62
63
64
67
68
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63
64
69
70
66
67
68
69
70
70
77
79
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80
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90
89
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102
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103
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104
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6630
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
00000371E07F38000000000000000000000000000001020408103060C1830000000040015400001E00000000000E88A19802300882000400A80320F20C04820000200000088801200C8808263280B11982300064C00108A80798F9F99F80000200000000000000040000000000000000000000
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(99-89,29-16-5-1-6-17-29)30-18-7-2-8-19-30)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)104-26-28-15-13-14-27(24-28)25-103-91)100-98(96,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-24H,25-26H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
DELBIYQNRANFSJ-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(=CC=C2)COC(=O)C3=NC(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132C(=NC%10(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)O1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)(C1=CC=CC=C1)C1=CC=CC=C1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2=CC(=CC=C2)COC(=O)C3=NC(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132C(=NC%10(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)O1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)(C1=CC=CC=C1)C1=CC=CC=C1
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