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16
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255
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7.1626
4.3263
11.4907
8.6545
5.1338
5.6976
10.1195
10.6833
9.9202
2.4808
5.8968
13.3362
3.1736
12.6435
8.5774
7.2187
6.3526
8.6215
6.3524
9.4647
8.9786
7.2347
8.0847
6.3526
8.0847
7.2187
7.2347
5.4426
10.3764
7.847
9.8847
6.3367
8.9786
5.4426
10.6209
6.8316
8.2228
4.8558
9.8847
5.4346
6.3367
5.4346
9.8192
8.8963
5.3121
6.6169
9.2001
10.505
11.1844
5.8364
10.4207
4.4212
8.401
3.9411
6.6139
4.4037
11.972
8.6836
10.0687
3.6613
11.8961
7.7168
7.6182
3.7403
4.6352
11.5015
10.7944
7.8572
3.235
8.5438
3.8731
6.8548
2.8845
3.6818
2.7984
2.1458
5.8109
2.8569
2
2.2777
7.9423
3.4802
12.3368
7.8747
2.8468
8.8888
6.9283
12.9702
2.4138
10.9476
13.4032
4.8694
2.6516
11.8823
13.1655
3.9348
7.3766
8.2803
2.8764
3.9114
12.9406
11.9056
8.4405
7.5367
2.2282
3.3889
8.4212
9.0611
7.3959
6.756
13.5889
12.4282
1.9224
3.0317
10.7855
10.7596
5.0316
5.0575
13.8946
12.7854
2.2912
3.2278
11.9011
11.5306
3.916
4.2864
13.5258
12.5892
-3.7135
-1.4533
1.7179
3.978
-2.7714
-3.2206
3.4852
3.036
-4.9752
0.953
5.2398
-0.6885
3.9054
-3.6409
1.6238
-1.3201
-0.8201
2.6228
-1.8205
2.0851
0.7146
1.7214
-0.8201
0.1799
0.1799
0.6799
-2.3616
-1.3269
1.9644
3.3337
0.2007
2.2492
-1.3547
0.6868
0.9459
3.1538
-2.4687
-0.1153
-0.8409
1.7284
-2.8893
-2.3685
2.8537
3.3533
-1.7874
-2.8272
3.0917
2.052
-1.0136
3.4611
-1.7218
1.9934
-3.5009
-0.5914
-3.8995
-2.3922
0.7987
4.3772
-2.6911
1.2724
-0.2456
4.7759
-4.197
-1.6028
-3.4077
1.7357
2.5098
-5.2398
0.3364
-4.3944
3.237
-4.9136
-2.1498
-3.7578
-4.2979
-1.3172
-4.996
-3.1651
-3.2972
-2.3272
-4.4029
-0.8472
1.1118
4.6675
-0.0213
-4.836
5.1005
0.2859
1.9917
-4.8087
-1.7271
5.0733
3.005
-4.3507
-2.7404
4.6153
-4.6566
-3.8831
-0.9879
-0.4017
1.2525
0.6663
4.9211
4.1477
0.0196
0.2796
-5.2431
-4.2404
5.5077
4.505
0.245
-0.0151
2.3698
1.9403
-5.4071
-4.2179
5.6717
4.4825
-2.1052
-1.6757
3.5096
2.7762
-4.9704
-3.8401
5.235
4.1047
-3.245
-2.5116
3
3
8
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27
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26
37
41
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43
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44
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39
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42
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
14
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3C00000000000000000000001830000183060C103060C1830608000000015400001A00000000000E00A098020008C0000400880200D0080002000020000000880100008809203688101082200025A0000A880788C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C82H32O14/c83-73-81-74(84)94-14-10-90-6-2-88-4-8-92-12-16-96-76(86)82(75(85)95-15-11-91-7-3-87-1-5-89-9-13-93-73)78-67-53-45-34-26-19-17-18-20-25(19)38(45)46-35-27(20)24-29-22(18)31-30-21(17)28-23(26)32-39-47-36(28)41(30)51-52-42(31)37(29)48-40-33(24)44(35)56-60-50(40)62-58(48)66(52)77(81)65(51)57(47)61-49(39)59(55(67)43(32)34)69(78)63-64(72(62)80(77,81)71(61)63)70(60)79(78,82)68(56)54(46)53/h1-16H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
KIOGIJGZKCYYTB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
9.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1240.179206
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C82H32O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1241.12308
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCOC(=O)C23C(=O)OCCOCCOCCOCCOC(=O)C4(C(=O)OCCOCCO1)C56C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C%14=C%15C22C33C%13=C%13C%16=C%12C%11=C%11C%16=C%12C%16=C%17C%18=C%19C%20=C%21C(=C%22C%19=C%19C%18=C%18C%16=C%11C%10=C%18C%10=C%19C(=C%225)C8=C4%10)C6=C(C%15=C7C9=C1%14)C2=C%21C1=C%20C%17=C%12C%13=C31
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCOC(=O)C23C(=O)OCCOCCOCCOCCOC(=O)C4(C(=O)OCCOCCO1)C56C47C8=C9C1=C4C%10=C%11C1=C1C%12=C%13C%14=C%15C22C33C%13=C%13C%16=C%12C%11=C%11C%16=C%12C%16=C%17C%18=C%19C%20=C%21C(=C%22C%19=C%19C%18=C%18C%16=C%11C%10=C%18C%10=C%19C(=C%225)C8=C4%10)C6=C(C%15=C7C9=C1%14)C2=C%21C1=C%20C%17=C%12C%13=C31
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
161
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1240.179206
96
2
0
2
0
0
0
0
1
1