10898366
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5
255
1
2
3
4
5
6
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144
5.5231
8.0622
2.866
7.1962
8.0622
6.3301
2
9.7942
6.7518
11.8284
9.5704
11.4293
3.732
10.6603
9.7334
4.1089
8.0622
4.5981
6.5298
9.8222
3.732
7.1962
5.0748
8.9282
4.5981
5.4641
5.7819
8.9282
3.732
6.3301
6.3542
10.7282
2.2742
7.2079
4.7898
9.8222
3.5169
5.4524
4.5981
9.7942
2.866
10.6603
5.4343
10.7282
2.1474
6.3301
4.7095
11.2126
6.2302
8.0622
2.866
8.0622
8.9282
5.4641
2.866
9.7942
7.1962
7.1962
2
8.9282
5.7264
11.6059
7.7544
11.8731
8.7036
11.7387
10.3284
10.9544
10.7179
11.9069
11.6753
12.2636
10.3465
9.9313
4.281
3.5167
8.4607
7.6636
3.9875
4.386
6.8489
11.2639
1.7965
7.7472
4.1931
9.815
3.6204
4.913
10.1928
9.3957
4.9966
4.1996
2.2554
2.654
10.8723
11.2708
5.3367
11.2639
1.6105
6.3301
4.2757
4.8461
11.831
10.6629
6.4922
5.7223
8.2742
8.6728
3.0781
3.4766
8.4607
7.6636
8.5297
9.3267
5.0656
5.8626
3.4766
3.0781
9.5822
9.1836
6.8862
7.6346
6.7976
7.5947
1.788
1.3894
8.5297
9.3267
5.3764
5.7557
12.2072
11.0147
7.6009
7.5697
12.386
11.2537
8.657
8.4187
12.1831
11.1335
10.3488
12.2941
11.9152
12.8777
4.027
-3.0248
-0.0248
1.4752
4.9752
-4.0248
-2.5248
1.9752
-4.934
1.6606
-3.7753
-1.3606
-4.5248
4.4752
0.5887
2.6127
-1.0248
-1.0248
2.3359
-3.0594
1.4752
-1.5248
2.3539
-1.5248
-0.0248
-1.5248
3.061
-2.5248
0.4752
-1.0248
1.1783
-2.5456
1.0686
-2.5405
1.3521
-0.9901
-1.084
-2.5405
-4.0248
4.9752
-4.0248
3.4752
0.7593
-1.5039
-0.4397
-3.0518
-4.8374
3.6103
4.7341
-4.0248
-1.0248
1.9752
4.4752
-4.5248
-3.0248
2.9752
4.4752
-4.5248
-1.5248
1.4752
-4.9752
2.6625
-4.7149
0.6353
-4.3247
-0.3821
-3.0835
-2.2703
-3.9658
-2.4211
-4.0814
-3.3172
0.4959
1.1763
3.2084
2.7963
-0.5498
-0.5498
-0.9171
-1.6074
0.8046
-2.8576
1.4639
-2.8464
1.1837
-0.3701
-1.6953
-2.8464
5.4502
5.4502
-3.5498
-3.5498
-3.9171
-4.6074
2.8926
3.5829
0.147
-1.1919
-0.7497
-3.6718
-5.2804
-4.2327
3.5658
3.3235
5.296
5.0897
-4.6074
-3.9171
-1.6074
-0.9171
2.4502
2.4502
4.0003
4.0003
-4.9997
-4.9997
-3.1324
-2.4422
3.5578
2.8676
3.9383
4.0368
-4.9997
-4.9997
-0.9421
-1.6324
1.0003
1.0003
-5.487
-4.3559
2.511
2.4757
-5.3156
-4.1231
0.287
0.6625
-4.943
-3.7741
-0.8143
-0.2475
-4.4639
-1.9369
-4.6531
-3.4028
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
19
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
31
32
33
34
35
36
37
38
67
67
68
69
70
71
27
31
28
32
29
33
30
34
27
35
28
36
29
37
30
38
43
44
45
46
43
44
45
46
68
69
70
71
72
72
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1230
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F3C000000000000000000000000000000000000003060C1830000000000015400001E00000000000C04E198063006830004008002204200000208002020000888000E88880F262284311A833822A4C0119AA80780E0EC0E00000200000840000000040000108000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C58H72N2O12/c1-2-16-54-53(15-1)67-35-29-61-23-17-59-19-25-63-31-37-69-55-45-7-3-8-46(55)42-50-12-6-14-52-44-48-10-4-9-47(56(48)70-38-32-64-26-20-59)43-51-13-5-11-49(41-45)57(51)71-39-33-65-27-21-60(18-24-62-30-36-68-54)22-28-66-34-40-72-58(50)52/h1-16H,17-44H2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CSXTYDYSBSJVMN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
988.508526
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C58H72N2O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
989.19848
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(C(=CC=C8)CC9=CC=CC(=C9OCCOCCN1CCOCCO7)CC4=CC=C5)OCCOCC3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(C(=CC=C8)CC9=CC=CC(=C9OCCOCCN1CCOCCO7)CC4=CC=C5)OCCOCC3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
988.508526
72
0
0
0
0
0
0
0
1
1