16155014
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5
8
9
10
19
3
1
6
7
11
15
20
3
1
7
6
12
16
25
3
1
8
5
17
18
26
3
1
19
4
69
5
91
2
1
20
3
70
6
92
2
1
1
5
255
1
2
3
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13.3869
11.5246
7.7798
9.6807
8.4316
7.0729
6.2068
8.0656
8.8328
7.0889
7.9389
6.2068
7.9389
7.0729
7.0889
5.2968
10.2306
7.7012
9.4298
8.3211
9.7389
6.1909
8.8328
5.2968
6.2997
8.8376
10.4751
8.077
6.6858
4.71
9.7389
5.2888
6.1909
5.2888
11.2329
11.3201
11.0386
5.6906
10.2749
4.2754
8.2552
3.7953
6.4681
4.2579
11.8262
10.2426
9.9229
3.5156
11.7503
8.7273
7.4725
3.5945
4.4894
7.7114
3.0892
12.5921
12.7649
8.398
3.7273
6.709
2.7387
4.7986
6.5085
2
5.6651
2.7112
5.6546
3.6743
10.274
8.4939
8.2798
10.6113
11.2045
10.9416
8.975
9.4917
12.1054
11.9087
9.7044
10.2747
12.8644
10.5911
13.6078
12.3886
13.4994
13.0755
14.4702
13.5928
15.0065
14.5649
8.8895
9.1385
6.249
5.6797
9.2238
8.3956
8.8168
8.5898
7.7429
10.8382
11.1883
10.3844
11.2602
10.6149
8.5083
9.7259
12.3722
11.9211
9.4085
10.7834
14.1453
12.9889
12.3791
12.0555
14.7452
13.3051
15.6255
14.9006
1.2961
-2.3598
1.6002
3.3482
2.3197
-0.6242
-0.1242
3.2503
1.4104
2.4173
-0.1242
0.8758
0.8758
1.3758
-1.6658
-0.6311
2.6603
4.0295
2.3802
0.2036
0.8966
2.945
-0.6589
1.3826
1.3707
3.8859
1.6417
-1.7729
3.8497
0.5805
-0.1451
2.4242
-2.1935
-1.6727
2.3574
4.5982
-0.3177
4.1569
-1.026
2.6892
-2.8051
0.1045
-3.2036
-1.6964
1.4946
5.6905
-1.9952
1.9682
0.4502
5.9309
-3.5012
-0.907
-2.7119
-4.544
1.0322
2.2082
3.2407
-3.6986
3.9329
-4.2177
-1.454
-3.7123
-5.9309
-0.6213
-4.3001
-2.4693
-5.339
-3.1138
2.7801
-0.7143
2.4662
3.7142
2.8617
2.0318
-1.515
-0.8144
2.6149
1.7669
-2.0987
-1.4409
2.0704
-2.3925
0.3885
-2.0048
-0.5393
-1.3717
-0.4733
-2.1957
-1.2852
-2.1522
3.0363
0.4368
1.9886
1.3645
4.3709
4.3207
2.1562
3.0032
2.7762
3.1372
3.9411
4.2912
3.4792
1.5048
-1.9232
-0.2404
3.1746
1.147
-2.6436
-1.0865
0.0796
0.3505
-2.6248
-1.482
0.0823
-2.7449
-1.2503
-2.6734
3
3
3
3
8
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85
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89
10
15
25
26
13
21
14
22
13
23
14
24
14
28
33
30
34
27
35
29
36
91
92
27
31
29
32
28
31
30
32
37
41
38
42
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40
34
43
44
36
45
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73
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82
82
86
87
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89
90
90
0
Compound
Canonicalized
5
2011.04.04
0
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
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
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07F30000000000000000000000000000001E3C60C103060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A807D0D0E30FE000020000100000C000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C86H28N2O2/c1-87-17-83-73-59-49-38-29-25-26-28-33-27(25)34-31-36(29)43(49)53-47-40(31)51-42(34)52-45(33)56-46-35(28)32-37-30(26)39(38)50-44(37)54-48-41(32)55(46)67-70-58(48)69(64(54)74(83)60(50)59)79-72-71-76-65-57(47)68(63(53)73)78(71)86(79,83)82(87)20-9-13-24(14-10-20)90-16-22-6-4-3-5-21(22)15-89-23-11-7-19(8-12-23)81-85(80(70)72)77(67)66(56)62(52)75(61(51)65)84(76,85)18-88(81)2/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
IQRTXIKZNNGVFB-HWOAXINESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
15.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1120.215078
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C86H28N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1121.15472
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%19C%13%13CN(C%17C%17=CC=C(C=C%17)OCC%17=CC=CC=C%17COC%17=CC=C(C1C2(C%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C%17)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%19C%13%13CN([C@H]%17C%17=CC=C(C=C%17)OCC%17=CC=CC=C%17COC%17=CC=C([C@H]1C2(C%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C%17)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
24.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1120.215078
90
6
2
4
0
0
0
0
1
1