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255
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12.8576
7.6397
13.6724
6.0998
12.2824
5.6197
11.2329
7.0729
11.8262
6.2068
12.2772
6.2066
10.2306
7.9389
11.7503
6.2068
11.0142
7.0889
12.7312
5.2968
10.4751
7.9389
9.2364
8.8328
11.0386
7.0729
7.7012
8.077
8.398
5.2968
9.9388
6.1909
6.5085
4.71
12.8168
5.2888
9.7389
8.8328
8.4316
9.7389
10.2749
7.0889
6.6858
8.2552
9.9229
6.1909
7.7114
5.2888
8.8581
6.4681
2
4.2579
12.7133
6.8144
5.6546
3.7953
5.6906
7.4725
6.709
4.2754
3.7273
4.4894
3.6743
3.5945
5.6651
3.5156
3.0892
4.7986
2.7112
2.7387
13.151
4.6251
12.6977
8.6112
13.1562
14.0144
4.0382
3.8154
12.2472
9.6451
14.0248
14.0092
12.2927
14.883
4.4459
3.919
3.0435
2.9023
11.3622
11.5451
10.4945
10.652
14.03
14.8726
12.2979
15.7464
3.1094
3.859
2.0927
2.4566
15.7412
13.1665
2.1962
2.8644
13.0949
12.1058
8.1756
8.7382
14.5601
13.4707
11.7542
14.8862
4.4852
5.0626
2.8381
2.7907
11.0576
11.9342
10.1713
10.884
14.8694
14.5685
16.285
11.7626
3.1736
4.1118
1.5266
1.8399
16.2766
13.1698
1.6943
2.5005
-0.0271
-3.0912
1.2817
-3.165
2.9377
-0.8173
1.855
-1.1266
0.9923
-0.6266
1.9377
-1.627
2.158
-0.6266
-0.0521
0.3734
2.8863
-2.1681
1.5026
-1.1334
1.1394
0.3734
2.4878
-1.1612
-0.82
0.8734
3.5272
-2.2752
-4.2009
0.8803
3.0582
-2.6958
-6.4332
0.0782
2.538
-2.175
0.3943
0.9081
1.8173
-0.6474
-1.5283
1.915
3.3474
-3.3074
-2.4976
2.4427
-5.0463
1.9219
3.1924
-3.7059
-1.1236
-2.1987
0.9984
-2.4655
-5.8414
-0.3978
3.6546
-4.0035
-4.72
2.1869
3.4305
-3.2142
-3.6162
-1.4093
-4.8024
1.4659
0.5299
-4.2146
-2.9716
-1.9563
3.4332
-0.9208
-1.0503
-3.4499
4.4332
2.9288
-0.1111
-1.5077
-1.9829
-3.5108
4.9287
1.9288
4.9377
3.4242
0.802
-2.5024
-0.2146
-1.1001
-2.4618
-2.7442
-2.9714
-3.2686
5.9287
1.4243
5.9377
2.9198
-3.0894
1.6116
-1.687
0.5951
1.9198
6.4332
-2.6817
1.5082
-1.5264
-0.8656
-3.8911
-2.8431
4.6159
1.6216
4.6305
4.0442
-2.7551
0.8661
-0.4835
-0.7807
-1.9218
-3.2269
-2.4423
-3.8436
0.8043
6.2359
3.227
6.2505
-3.706
2.1778
-1.4343
0.531
1.607
7.0532
-3.0456
2.0102
3
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17
18
19
20
5
6
21
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28
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55
56
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38
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57
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48
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70
81
83
82
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91
92
93
94
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98
97
100
99
91
92
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
5820
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
00000371E07F38000000000000000000000018300001830408103060C1830608000000015400001E00000000000E88A198023008C2000400A80320F20C00020000200000088801A008980A26B280B11983300024C00108A80798C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C98H28N2O4/c101-91-97(99-89(29-13-5-1-6-14-29)30-15-7-2-8-16-30)93-81-65-49-37-35-33-34-36-38-40-45-55-43(36)53(41(33)49)69(81)71(55)83-73-57(45)48-52(40)68-66-50(38)42(34)54-44(35)56-46-39(37)51-47-58(46)74-78-62-59(47)75(85(93)67(51)65)79-63(62)64-61(77(73)87(79)95(83,93)97)60(48)76-80(64)88(78)96-84(74)72(56)70(54)82(66)94(96,86(68)76)98(96,92(102)104-26-28-23-21-27(22-24-28)25-103-91)100-90(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24H,25-26H2/t93?,94?,95?,96?,97-,98+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QZEUEWKXPAHXLB-JZPVYNEDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
22.7
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(C45C36C7=C8C9=C3C%10=C%11C%12=C9C9=C7C7=C6C6=C%13C%14=C%15C6=C4C4=C6C%15=C%15C%16=C6C6=C%17C(=C%10C%10=C%11C%11=C%18C%12=C9C9=C7C%13=C7C9=C%18C9%12C%11=C%11C%10=C%17C%16=C%11C%10=C%15C%14=C7C%109C%12(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=C6C4=C5C8=C13)N=C(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)[C@]3(C45C36C7=C8C9=C3C%10=C%11C%12=C9C9=C7C7=C6C6=C%13C%14=C%15C6=C4C4=C6C%15=C%15C%16=C6C6=C%17C(=C%10C%10=C%11C%11=C%18C%12=C9C9=C7C%13=C7C9=C%18C9%12C%11=C%11C%10=C%17C%16=C%11C%10=C%15C%14=C7C%109[C@@]%12(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=C6C4=C5C8=C13)N=C(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
6
2
4
0
0
0
0
1
1