17749011
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19
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69
97
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20
4
6
70
98
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255
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11.4907
4.7583
12.3833
7.7798
11.0386
7.0729
11.8243
6.2068
10.2749
7.9389
10.4751
7.0889
8.398
6.2068
11.8262
5.2968
9.7389
8.8328
11.384
8.3211
9.7389
8.077
9.9229
7.9389
12.6554
6.2997
7.7114
7.0729
10.2306
6.1909
8.2552
8.8328
11.2329
5.2888
6.5085
5.2968
11.3273
4.71
7.4725
8.4316
6.709
7.0889
9.2364
6.4681
11.0142
4.2579
5.6546
5.2888
7.7012
4.4894
5.6651
6.1909
11.4412
3.7953
4.7986
6.6858
9.9388
3.5945
3.6743
4.2754
2
3.5156
2.7112
5.6906
4.6696
2.7387
3.7273
3.0892
11.8731
7.3699
13.0019
8.2798
11.4928
12.1376
6.4852
6.8933
11.5165
12.1604
5.7241
6.1039
11.94
5.1358
10.8416
4.6161
10.0345
4.7182
9.0976
9.1217
5.5738
5.0582
8.1024
8.1621
6.1502
5.6139
7.2178
6.3497
10.9113
9.1618
13.2311
12.9445
6.249
5.6797
12.5147
13.3854
13.489
8.8168
8.5898
7.7429
10.8833
12.7505
6.1717
7.3652
10.913
12.777
5.2858
6.3737
10.9258
10.4411
4.0999
5.2359
9.1856
9.2403
5.9951
4.5108
7.9355
8.1234
6.7191
5.1576
-3.8795
-0.6709
0.6592
3.477
1.5591
1.2526
2.1777
1.7526
0.8508
1.7526
3.5186
0.2111
-1.8218
2.7526
3.3714
1.2457
1.7318
1.2179
0.6207
2.0805
2.7734
0.1039
-0.1184
2.7526
1.6215
3.2475
-2.6672
3.2526
4.5371
-0.3167
-0.9283
3.2872
4.2342
0.2041
-4.054
3.2594
-6.2661
2.4574
-1.6244
4.1965
-2.3409
4.2941
4.8669
-1.3268
5.2655
0.1804
-3.4622
4.301
5.9063
-0.8351
-2.4233
4.8219
-3.6414
1.9813
-1.8354
5.7265
5.4373
0.9699
-1.237
4.566
1.2555
3.845
-0.5925
6.0337
6.2661
0.4228
5.8097
2.9091
-0.2073
1.9389
-0.1265
4.3431
-1.1293
-1.1319
1.562
1.0628
-2.1264
-2.0932
0.9743
0.4532
-3.0293
0.2136
-4.589
-1.622
-5.1119
-2.5782
-4.7701
-5.4144
-3.0906
-3.4777
-4.8349
-5.4769
-3.9045
-4.2624
-5.2954
-4.8817
-0.0858
2.2056
1.3914
2.17
3.8654
3.2414
-0.51
-0.6136
0.257
4.0331
4.88
4.6531
-1.016
-1.0385
2.0969
0.6607
-2.2684
-2.1574
1.4128
-0.105
-5.2033
-4.1158
-1.2785
-1.635
-4.1563
-6.0229
-2.6357
-3.7688
-4.2378
-6.0957
-3.6581
-4.6822
3
3
3
3
8
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94
11
12
25
26
17
23
18
24
21
29
22
30
27
35
28
36
33
37
34
38
18
21
22
97
98
32
31
27
31
28
32
41
42
33
43
34
44
39
40
45
46
37
47
38
48
53
54
41
44
42
43
51
52
49
50
49
57
50
58
51
59
52
60
56
55
55
56
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61
58
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63
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66
61
63
62
64
67
68
66
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68
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0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
3730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
00000371F07F30000000000000000000000000000001E3C60C183060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C92H32N2O2/c1-93-21-89-79-63-51-39-31-32-36-33-37-45-53(41(33)39)65(63)81(89)69-57(45)49-60-48(37)56-44(36)52-40(32)42-34-35(31)43(51)55-47-38(34)46-54(42)66-64(52)80-68(56)72(60)84-76-61(49)73(69)85-77-75-62-50-58(46)70-74(62)86(78(76)77)92(84)88(94(2)22-90(80,92)82(66)70)28-13-17-30(18-14-28)96-20-24-5-9-26(10-6-24)25-7-3-23(4-8-25)19-95-29-15-11-27(12-16-29)87(93)91(85,89)83(75)71(59(47)50)67(55)79/h3-18,87-88H,19-22H2,1-2H3/t87-,88-,89?,90?,91?,92?/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PEIIKFOJIXJRJL-SKLBOIESSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
20.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1196.246378
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C92H32N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1197.25068
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22C1C1=CC=C(C=C1)OCC1=CC=C(C=C1)C1=CC=C(COC7=CC=C(C=C7)C7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1CC23C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%10C7=C4C%14=C4C22[C@H]1C1=CC=C(C=C1)OCC1=CC=C(C=C1)C1=CC=C(COC7=CC=C(C=C7)[C@@H]7C%10%14C%15=C%16C%17=C%18C%19=C%20C%21=C%17C%17=C%22C%21=C3C5=C%20C3=C6C8=C5C(=C%193)C3=C6C5=C9C%11=C5C6=C(C%16=C3%18)C%10(C5=C%12C3=C%14C(=C%17%15)C(=C2%22)C4=C%133)CN7C)C=C1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
24.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1196.246378
96
6
2
4
0
0
0
0
1
1