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65
55
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91
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5.2901
10.8037
6.5046
11.0477
10.0161
9.059
11.1951
10.2756
9.3533
9.8253
6.9513
7.2849
10.1391
10.0093
7.9457
8.2234
11.4393
9.8877
7.5271
6.6465
8.5147
7.6065
5.9486
6.4288
5.1902
5.3668
3.63
6.6791
5.8009
3.2627
3.2859
3.8714
7.8408
8.2932
3.6904
4.8691
9.8227
9.2056
2.5467
3.6396
10.4879
9.0158
8.7316
8.1327
6.0072
6.5226
5.7783
5.5526
6.9129
7.4236
4.0391
5.6217
2
4.4086
11.4142
9.2353
8.0286
7.2473
6.1452
7.6461
2.0582
5.3992
5.1113
7.0226
6.8284
8.6269
4.2141
6.0226
5.8306
7.9486
4.9214
6.9914
5.5799
8.3216
4.6162
6.293
9.3117
7.7046
4.3655
6.0422
9.6847
8.0776
5.0785
9.0677
4.8278
9.4407
5.5408
10.4307
6.0032
11.7937
7.2042
9.4769
3.6014
5.1726
4.5671
7.005
4.1741
6.8904
9.6942
7.0908
3.768
6.4843
10.2985
7.6951
4.2637
4.4765
9.4612
8.834
5.5684
6.4452
6.4379
11.8811
12.4075
11.7064
-8.8717
9.4319
-7.6367
7.7172
1.1208
0.6885
4.5928
4.2644
7.0166
6.148
-0.1062
0.8726
2.1654
3.3109
-0.4039
1.3245
5.5382
5.1752
7.5828
7.1336
7.5401
6.9054
-0.3595
1.466
0.3435
1.3625
5.4655
8.1008
6.625
4.4968
1.6765
2.5164
-1.4421
2.3638
0.7359
2.2171
-0.7847
2.7328
3.7385
3.532
6.2394
5.644
8.519
6.0707
-1.4013
2.5034
7.2451
5.67
-1.9195
2.9373
-0.2368
2.9373
2.8635
4.2345
3.6109
4.6881
9.234
5.6488
-2.6206
3.9122
1.8334
3.9122
-2.7298
4.694
-3.4061
3.9188
-2.2044
4.694
-3.3302
4.6519
-2.9123
4.9368
-4.2983
5.5797
-4.5652
-4.9994
5.7206
6.3667
-5.5332
-5.9675
6.6484
7.2945
-6.2344
7.4354
-7.2024
8.3632
-7.9036
8.5041
-9.5728
9.5728
-4.1685
3.9245
-2.7936
4.694
-3.421
5.5567
-4.1305
-4.8339
5.2327
6.2793
-5.6987
-6.4022
6.7358
7.7824
-6.9452
-7.7133
8.9829
8.4911
-10.0149
-10.0075
-9.1307
8.959
9.6602
10.1866
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6
13
14
15
16
8
13
17
14
18
10
17
21
18
22
12
15
23
16
24
37
38
33
34
41
42
20
21
28
22
29
43
44
25
45
26
46
26
35
36
28
29
30
47
48
39
40
32
35
39
36
40
37
49
38
50
51
52
55
56
53
54
43
55
44
56
57
58
49
51
50
52
53
57
54
58
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64
91
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75
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0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
4440
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07C38000000000000000000000000000001830408103060C1830408000040015400001A00000000000D008098023208C0000400880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C86H24O4/c1-89-23(87)11-15-3-7-17(8-4-15)19-13-21-27-31-25(19)33-45-51-35(27)43-37-29(21)39-49-41(31)57-47(33)66-79-64(45)81-70(51)77-59(43)76-60-44-36-28-22-14-20(18-9-5-16(6-10-18)12-24(88)90-2)26-32(28)42-50-40-30(22)38(44)54-62-56(40)73-69(50)85-75-58(42)48-34(26)46-52(36)71(78(60)77)82(81)65(46)80(79)67(48)83(66)86(75)74(57)84(85)68(49)72(73)55(39)61(62)53(37)63(54)76/h3-10,13-14,21-22,25-26H,11-12H2,1-2H3/t21-,22+,25-,26+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LQOMOKHCXHKXKB-MNHALERFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
19.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1120.167459
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C86H24O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1121.10836
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)CC1=CC=C(C=C1)C2=CC3C4=C5C6=C7C3=C8C9=C1C3=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11C%17C(=CC%15C%11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%16=C1C9=C4C2C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C=C1)CC(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC(=O)CC1=CC=C(C=C1)C2=C[C@@H]3C4=C5C6=C7C3=C8C9=C1C3=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C%10C%10=C1C1=C%16C%10=C%10C%11=C%11[C@@H]%17C(=C[C@H]%15C%11=C%11C%14=C%14C(=C6C6=C%14C%14=C%11C%11=C%17C%10=C%10C%16=C%15C%16=C1C9=C4[C@@H]2C%16=C1C5=C6C2=C%14C%11=C%10C%15=C12)C%13=C7C%12=C83)C1=CC=C(C=C1)CC(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1120.167459
90
4
4
0
0
0
0
0
1
1