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11.0257
7.4751
11.2737
5.9317
9.5094
5.7191
8.8328
7.0729
9.7389
6.2068
9.7311
6.2066
7.9389
7.9389
9.7389
6.2068
8.4316
7.0889
8.8328
7.0729
10.4751
5.2968
7.0889
8.077
10.2749
5.2968
9.2364
6.1909
11.0386
4.71
10.2306
5.2888
6.1909
8.9466
10.5248
6.6922
9.9229
5.2888
7.7012
6.4681
11.2329
4.2579
6.6858
7.4725
11.7503
3.7953
10.8246
4.2754
11.0142
4.4894
11.8262
3.5945
5.6906
8.4962
11.7176
3.5156
9.9388
4.7986
12.7312
2.7387
8.8581
5.6651
11.7942
3.0892
12.8168
2.7112
10.4728
3.7273
2
3.6743
10.2429
4.7192
11.1568
8.4347
10.0211
11.1647
4.2068
4.0875
10.8978
9.4233
9.0658
11.2898
10.7547
11.9614
3.2069
4.443
4.6943
3.1003
10.2888
11.4597
10.1461
8.844
12.2115
10.5329
12.8831
3.8113
2.6945
2.4686
4.1819
11.1055
13.0082
9.5775
2.8241
3.182
11.6485
10.5381
8.0527
8.4807
8.611
10.7958
11.8838
11.347
5.0551
2.9047
2.8799
5.3142
10.6955
12.0753
9.9871
12.2891
8.2517
13.3771
10.9877
4.0317
2.0746
1.8565
4.4841
11.5122
13.5797
9.44
2.4324
2.8643
-0.6338
-3.7197
0.8899
-3.753
1.8045
-1.3608
0.3012
-1.7335
-0.2127
-1.2335
0.8294
-2.2339
-0.2335
-1.2335
-1.2543
-0.2335
1.2104
-2.775
-1.7682
0.2665
0.5325
-1.7403
1.308
-2.8821
-2.1352
0.2734
1.8808
-3.3028
-1.427
-0.5287
1.551
-2.7819
1.8358
-3.4363
0.2273
-3.1037
-3.1045
1.315
2.9202
-4.3129
1.2481
-2.8056
2.7404
-4.6104
-0.659
-1.0048
-3.5721
1.5799
2.2794
-3.8211
0.3853
-2.0162
3.0476
-4.5117
-3.0883
0.8589
2.4513
-4.8215
0.8956
-2.5632
2.5855
-5.4094
-1.932
-0.077
1.9311
-3.5786
-4.6282
2.8236
-1.7306
-4.2231
2.4841
-1.3464
-1.6213
-3.9871
3.4592
2.8718
-2.2052
-0.5712
-2.5832
-3.8648
3.7547
3.864
4.1388
2.2675
-2.1908
0.3635
-3.0783
-0.7307
-3.3715
-3.3922
-4.5339
4.7298
4.2518
5.1139
2.6552
1.1387
-3.0495
0.0445
-3.937
-4.3112
3.6474
5.4094
0.9792
-3.9227
-1.9989
-1.5807
-4.4755
-3.3688
3.3333
4.2387
1.6523
3.9556
0.4623
-1.6494
-1.3102
-3.0872
-3.8394
-3.3182
-5.1331
4.8669
4.913
2.2805
5.5353
1.7182
-3.0406
-0.0543
-4.4784
-4.7791
3.8878
6.014
1.4598
-4.4551
3
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99
17
18
21
22
5
6
14
20
19
19
25
20
26
23
27
24
28
24
23
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31
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32
33
34
29
37
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64
61
65
62
66
63
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68
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67
68
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70
70
69
70
81
83
82
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85
87
86
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90
89
91
92
93
94
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97
96
99
98
100
100
102
101
102
101
103
104
103
104
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6600
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07F38000000000000000000000018300001020408103060C1830408000000015400001E00000000000E88A19802300882000400A80320F20C00020000200000088801A008980A26B280B11883300024C00108A80798E8E88F80000200000000000000040000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H28N2O4/c101-91-97(99-89(29-16-5-1-6-17-29)30-18-7-2-8-19-30)93-81-69-61-53-45-37-34-33-35-40-44-38(33)46-42-36(34)39-43(37)55(61)63-57-48(39)52-50(42)60-54(46)62-56(44)64-58-47(40)51-49(41(35)45)59(53)73(81)75-65(51)68(58)78-79(85(75)93)88-87-80-77(83(71(63)69)95(87,93)97)67(57)66(52)76-74(60)82-70(62)72(64)84(78)96(88)94(82,86(76)80)98(96,92(102)104-26-28-15-13-14-27(24-28)25-103-91)100-90(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-24H,25-26H2/t93?,94?,95?,96?,97-,98+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
CNKWEHVXWQBNGW-JZPVYNEDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
21.2
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(C45C36C7=C8C9=C2C3=C%10C9=C9C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10=C3C3=C%11C%10=C%16C%11=C%16C%10=C%10C3=C2C7=C%10C4=C%16C2=C3C%11=C%13C%15=C3C3=C%14C47C%12(C9=C8C6=C4C3=C52)C7(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)N=C(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)[C@]3(C45C36C7=C8C9=C2C3=C%10C9=C9C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10=C3C3=C%11C%10=C%16C%11=C%16C%10=C%10C3=C2C7=C%10C4=C%16C2=C3C%11=C%13C%15=C3C3=C%14C47C%12(C9=C8C6=C4C3=C52)[C@]7(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)N=C(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
6
2
4
0
0
0
0
1
1