5358522
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1
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54
14
19
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19
18
31
24
34
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37
31
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41
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48
54
45
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51
45
49
98
15
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55
17
22
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23
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58
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25
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60
24
28
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30
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52
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53
99
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103
104
105
1
1
1
1
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1
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2
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2
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2
2
2
1
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2
2
1
1
1
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1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
14
1
15
16
55
3
1
15
14
17
22
56
3
1
16
14
18
23
57
3
1
17
2
15
20
58
3
1
18
3
16
21
59
3
1
20
17
27
29
60
3
1
21
18
24
28
61
3
1
24
4
21
30
68
3
1
37
5
7
39
42
3
1
29
20
81
32
83
36
2
1
30
24
82
33
84
5
2
1
36
32
91
38
45
46
1
1
1
5
255
1
2
3
4
5
6
7
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105
4.1509
3.3887
7.5177
8.1931
9.2522
6.2126
9.7252
7.6635
8.1222
3.7959
6.3737
6.3737
4.5582
5.0489
5.1207
5.879
4.2866
6.8602
3.3208
4.3545
7.184
6.0187
5.6814
8.1301
2.7632
2.3231
5.2525
6.7439
3.5244
9.0281
7.1939
3.5923
8.588
9.0888
7.8514
2.7622
9.3201
2.8301
8.3314
8.1222
8.9882
10.2905
7.2561
8.9882
3.7281
2
7.2561
8.1222
5.4561
6.3622
6.3622
9.8542
5.4561
8.9882
5.0068
5.6347
5.3056
3.772
7.4686
4.3966
6.5652
6.2916
6.5754
5.7459
5.0736
5.559
6.2892
7.6373
2.2485
2.4174
3.2778
2.3652
1.7045
2.281
5.5253
5.8092
4.9796
7.3007
6.4711
6.1872
2.9677
9.6147
4.149
7.9706
8.8132
9.6442
9.3644
7.3842
8.259
8.3186
2.2055
10.1408
10.8922
10.4402
2.3457
1.4853
1.6543
4.5161
10.1642
10.3911
9.5442
4.9204
9.2982
9.5251
8.6782
-3.0137
-1.4584
-3.6921
-3.3143
-0.1809
-4.8309
1.7246
0.1756
4.8917
4.5278
0.8571
4.9263
2.9724
-2.5737
-1.574
-3.1313
-1.0183
-2.9386
-2.4561
-0.0206
-1.9925
-1.1339
-4.1116
-2.3163
-3.2862
-2.3882
0.4194
-1.0945
0.537
-1.8762
-4.6382
1.5347
-0.9782
-3.7588
-5.3917
2.0923
0.8168
3.09
0.9199
1.8917
2.3917
0.5754
2.3917
3.3917
3.5301
3.6476
3.3917
3.8917
3.4125
1.857
3.9264
3.8917
2.3709
5.3917
-3.1922
-1.9207
-3.3671
-0.6726
-2.8192
0.5979
-2.0315
-1.6907
-0.8611
-0.5772
-3.9891
-4.7194
-4.234
-2.6925
-2.9404
-3.8008
-3.6319
-1.7696
-2.3461
-3.0068
-0.1373
0.6923
0.9762
-0.8217
-0.5378
-1.3674
0.2642
-2.077
1.8075
-0.922
-4.3142
-4.0344
-3.2034
-5.7993
-5.8588
-4.9841
1.8195
-0.0263
0.4257
1.1771
4.1623
3.9934
3.133
2.3539
3.3548
4.2017
4.4286
2.0588
4.8548
5.7017
5.9286
3
3
3
3
3
3
3
3
3
8
8
8
8
8
8
14
15
16
17
18
20
21
24
37
40
40
41
43
44
47
1
22
23
2
3
27
28
4
42
41
43
44
47
48
48
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1630
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
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
00000371F07E3C00000000000000000000000000000120000000344080000000000000010000001E00100000000D1CA19802020E82C004008802A5D25802820800242200088801C408C81C273684B53FA63960A5E4158CA9C7FBEFFCEEE000030800180000C000061000300000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C41H51NO12/c1-19-14-13-15-20(2)39(47)42-26-18-27(44)29-30(32(26)45)36(49-12)24(6)37-31(29)38(46)41(10,54-37)50-17-16-28(48-11)21(3)34(51-25(7)43)23(5)35-22(4)33(19)52-40(8,9)53-35/h13-19,21-23,28,33-35H,1-12H3,(H,42,47)/b14-13+,17-16+,20-15-
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RYPRUAYFLOYZNK-GWNPZGKDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
749.341126
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C41H51NO12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
749.84314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C=CC=C(C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)OC)C)OC(C4=O)(OC=CC(C(C(C(C5C(C1OC(O5)(C)C)C)C)OC(=O)C)C)OC)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)OC)C)OC(C4=O)(O/C=C/C(C(C(C(C5C(C1OC(O5)(C)C)C)C)OC(=O)C)C)OC)C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
162
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
749.341126
54
9
0
9
3
3
0
0
1
83