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255
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13.3993
9.3735
13.5243
7.8457
12.4901
7.7798
6.2068
10.9063
11.0142
7.0729
6.2068
8.8581
5.2968
7.7012
12.8168
7.9389
11.2329
7.0889
7.0729
5.2968
6.2997
6.6858
5.6906
11.8185
9.2364
7.9389
4.71
3.7273
10.2306
5.2888
2
6.1909
7.0889
8.8328
5.2888
12.7312
11.8262
6.1909
8.4316
8.077
4.2754
8.8328
3.7953
3.5156
3.0892
10.4751
9.7389
9.7389
4.2579
11.7503
3.5945
3.6743
6.5085
6.4681
11.0386
8.2552
2.7387
11.9931
8.3211
10.2749
4.4894
8.398
5.6546
2.7112
7.4725
9.9229
4.7986
7.7114
5.6651
6.709
6.0981
5.4671
12.5594
11.4086
12.8262
8.69
6.8456
5.5304
5.1491
4.5711
13.5114
11.9937
12.3481
10.4138
6.644
4.6977
4.9475
3.7385
11.5839
14.2523
10.004
13.089
3.8018
5.6949
10.589
14.0411
13.6328
10.2766
13.4941
11.2738
12.5413
13.0026
11.7653
12.2266
6.0858
7.434
4.5319
4.6856
13.6424
12.6105
11.7578
10.0511
4.737
7.1074
3.183
4.3591
14.8426
11.9466
12.958
9.3871
5.5699
3.2856
10.3349
14.5004
14.1653
13.0135
9.8143
10.4333
12.2472
13.4762
11.2917
12.5208
1.0139
-2.2537
2.5488
-2.0603
3.2526
0.8011
-0.9234
3.5837
2.5895
-1.4234
0.0766
2.8956
-1.4302
3.2304
2.2412
-0.9234
1.5582
-2.4649
0.5766
0.5835
0.5716
3.0505
3.3578
3.9935
2.191
0.0766
-0.2186
3.1337
1.8612
-2.4718
-1.4205
2.1459
1.6181
-1.458
1.6251
1.2058
0.6954
-2.9926
1.5205
-2.572
1.89
0.6113
-0.6947
1.1691
0.2331
0.8426
0.0975
-0.9442
-2.4955
-0.3489
-1.7061
-3.913
-6.73
-4.0028
-1.1168
-3.6042
-2.2531
2.3849
-0.5955
-1.8251
-3.511
-4.4977
-6.1382
-3.2684
-4.3003
-2.7944
-4.5114
-5.3431
-5.0993
-5.0169
1.551
0.0177
4.6652
4.9057
1.8328
-1.5244
2.2154
-0.9802
1.8662
0.4619
4.3594
5.7167
5.6426
5.0068
3.1948
-1.5341
2.8456
-0.092
6.6288
5.031
5.919
6.3142
-1.09
3.51
6.73
6.0084
0.0421
-2.6821
-0.9478
-2.75
-1.2498
-1.8181
-1.8796
-2.448
-1.2556
2.02
1.0806
1.4543
3.7534
5.654
5.8322
4.504
-2.1528
3.6067
0.1834
3.041
4.8414
7.1317
6.9202
5.9817
4.1172
-1.4333
7.2955
6.4249
-0.2755
0.0121
-3.0952
-2.0822
-0.704
-2.2182
-1.4795
-2.9938
3
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102
21
24
17
18
19
20
23
28
27
30
22
25
31
36
26
34
29
37
38
40
26
33
27
35
23
32
41
29
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31
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35
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48
41
37
53
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47
55
48
60
51
61
55
62
57
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77
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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
6170
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
00000371E07F38000000000000000000000000000001830408103060C1830000000040015400001E00000000000E88A198023008C2000400A80320F20C04820000200000088801200C8808263280B11982300064C00108A80798D9F19FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H28N2O4/c101-91-89-93-81-65-49-37-35-33-34-36-38-40-46-57-43(36)51(41(33)49)69(81)74(57)86-79-58(46)48-55(40)78-77-54(38)44(34)56-42(35)52-45-39(37)50-47-53(45)67-68-61-59(47)71(83(93)66(50)65)76-64(61)62-63(80(79)88(76)96(86,93)98(99-89,31-17-9-3-10-18-31)32-19-11-4-12-20-32)60(48)75-72(62)84(68)94-82(67)70(52)73(56)85(77)95(94,87(75)78)97(29-13-5-1-6-14-29,30-15-7-2-8-16-30)100-90(94)92(102)104-26-28-23-21-27(22-24-28)25-103-91/h1-24H,25-26H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SIRUFCILPCOHKL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
21.7
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%10=C8C6=C6C%13=C8C%10=C%12C%12=C%13C%10=C%10C%14=C%15C%16=C%17C%18=C%19C%16=C(C4=C4C%19=C%16C(=C47)C9=C4C3=C3C%11=C%12C7=C9C%13=C%14C%17=C9C9=C%18C%16=C4C94C73C(=NC4(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C1=C5C6=C8C%10=C%151)(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%10=C8C6=C6C%13=C8C%10=C%12C%12=C%13C%10=C%10C%14=C%15C%16=C%17C%18=C%19C%16=C(C4=C4C%19=C%16C(=C47)C9=C4C3=C3C%11=C%12C7=C9C%13=C%14C%17=C9C9=C%18C%16=C4C94C73C(=NC4(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)O1)C1=C5C6=C8C%10=C%151)(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