16152699
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17
91
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32
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82
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105
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88
107
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89
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90
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120
1
1
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1
1
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1
7
8
10
11
20
3
1
8
7
14
15
26
3
1
9
11
12
13
27
3
1
10
7
13
17
91
3
1
12
9
19
21
32
3
1
14
8
18
23
92
3
1
1
5
255
1
2
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14.0671
8.97
8.7467
3.142
14.2938
3.2554
14.9462
14.0802
16.7062
14.9623
15.8122
17.6122
15.9503
14.0802
13.1702
15.8122
14.0642
14.9462
17.6122
15.152
18.1482
16.6207
13.1702
13.1621
16.7062
12.6689
16.2043
12.5834
17.7963
14.8094
14.9623
2
16.0594
18.3484
16.3049
18.9119
12.1312
13.1621
11.824
11.6687
14.0642
16.3274
15.5931
17.1097
18.1039
11.4678
13.8862
18.0481
12.5657
12.1487
11.3889
17.3153
14.5591
13.0114
4.5428
14.4338
15.5745
19.1062
10.4663
2.5124
13.5639
19.6995
10.9625
10.1433
18.8875
15.3622
14.3351
16.2903
12.543
10.4641
11.6006
17.8121
17.0894
9.4934
13.9107
11.1782
6.564
2.5305
12.5414
11.1659
6.5279
4.5787
14.9227
6.7393
10.9586
2.397
15.0016
4.7519
12.8878
2.4364
15.0925
14.0754
15.4158
15.7466
12.5238
12.0511
16.394
16.8185
1.3812
2.2509
14.4511
10.6448
7.1045
1.9972
15.5007
14.3166
6.9057
6.9291
10.8238
10.738
1.8316
3.009
15.4656
14.3878
4.7003
5.135
12.9717
12.4796
1.9946
3.0446
0.7669
3.7096
-9.0345
-5.7986
-5.7009
0.6721
7.1751
7.6751
7.1404
6.1336
7.6751
7.6543
6.0264
8.6751
7.1682
8.6751
5.6058
9.1751
8.6959
5.6643
6.7733
5.2216
9.1819
6.1266
9.2098
7.098
-6.0354
8.3798
5.8041
4.8696
10.2166
-11.8662
4.6708
9.4411
10.119
7.4816
6.1029
10.2235
5.1077
7.9038
10.7444
3.7707
3.4952
10.7894
10.4596
6.8924
4.8143
4.7807
5.5767
10.4885
9.7675
4.0584
11.649
4.6722
-12.1886
3.7898
11.8288
10.1567
6.6732
-11.0164
11.9562
9.2939
8.8316
5.7002
11.188
1.9431
2.5835
2.8575
12.1886
4.0622
11.7322
11.3598
4.6443
7.543
3.2263
4.8039
-11.0008
-8.672
2.4216
3.2157
-8.6566
-7.5312
-1.3149
3.4097
-8.6178
-3.6748
-3.5643
2.3533
-7.4584
-1.4243
5.5274
9.2951
5.1032
5.84
7.7008
7.0458
-6.6256
-5.951
-11.8271
-12.4331
2.9225
5.1201
-11.3046
-8.3558
-1.5393
-1.4457
4.007
2.8195
-9.223
-8.0383
-3.4203
-3.576
-3.9755
-3.4763
2.9712
1.8658
-8.0727
-6.9917
-0.9893
-1.5445
3
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3
3
3
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81
20
26
27
17
32
23
24
28
18
25
24
30
31
25
34
29
36
29
33
28
38
37
35
40
42
33
39
35
41
43
36
45
44
48
39
46
41
50
54
46
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53
43
52
56
45
57
58
59
49
75
52
62
76
51
61
63
66
57
61
56
64
60
77
67
65
62
65
63
64
78
69
68
71
70
72
67
68
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72
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74
73
74
79
80
81
82
80
82
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6190
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C38000000000000000000000000000001820408103060C1820000000000C14000001A00000000000F04A098023006800004008002204200000208002020000088000688880D262284311A823822A4C0110AA80780C0F00FA000010000104000C000060000208001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C84H30O6/c1-5-87-21-9-17-13-81-74-63-53-43-33-27-25-26-31-37(33)47(53)57-49-39(31)40-32(26)38-34-28(25)30-29(27)35-41-42-36(30)46-44(34)54-48(38)58-50(40)60-59(49)69(67(57)74)78-79-70(60)68(58)75-64(54)66-56(46)52(42)62-61-51(41)55(45(35)43)65(63)76(81)71(61)73-72(62)77(66)82(75)14-18-10-22(88-6-2-85-1)24-12-20(18)16-84(79,82)80(73)83(78,81)15-19(17)11-23(21)89-7-3-86-4-8-90-24/h9-12,76,78H,1-8,13-16H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
PJCUCPHPQHUEEX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
10.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1134.204239
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C84H30O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1135.1334
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C3C=C4CC56C7C8=C9C%10=C%11C%12=C%13C9=C9C8=C8C5(CC4=C2)C2C4=C5C%14=C%15C2=C8C2=C9C8=C%13C9=C%12C%12=C%13C%16=C9C9=C8C2=C%15C2=C%14C8=C(C%16=C29)C2=C%13C9=C%12C%11=C%11C%10=C7C7%10C6=C4C4=C5C8=C2C2=C4C7(C%11=C92)CC2=CC(=C(C=C2C%10)OCCOCCO3)OCCO1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COC2=C3C=C4CC56C7C8=C9C%10=C%11C%12=C%13C9=C9C8=C8C5(CC4=C2)C2C4=C5C%14=C%15C2=C8C2=C9C8=C%13C9=C%12C%12=C%13C%16=C9C9=C8C2=C%15C2=C%14C8=C(C%16=C29)C2=C%13C9=C%12C%11=C%11C%10=C7C7%10C6=C4C4=C5C8=C2C2=C4C7(C%11=C92)CC2=CC(=C(C=C2C%10)OCCOCCO3)OCCO1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
55.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1134.204239
90
6
0
6
0
0
0
0
1
1