16156145
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59
103
104
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105
106
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107
108
40
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6
9
12
16
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9
13
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8
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7
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255
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136
2.9975
10.6886
5.237
9.0194
7.6606
6.7946
9.0635
9.9066
6.7944
9.4206
7.6767
8.5267
6.7946
8.5267
7.6606
7.6767
5.8846
10.8184
8.289
10.3267
6.7787
9.4206
5.8846
10.891
7.3853
11.0629
7.2736
8.6647
5.2978
10.3267
5.8766
6.7787
5.8766
10.2612
8.2431
9.8515
6.2345
11.6263
6.2784
10.8627
4.8632
8.843
4.3831
7.0559
4.8457
12.414
7.3776
10.5107
4.1033
12.3381
6.4519
8.0602
4.1823
5.0772
9.3402
8.3918
8.2992
3.677
11.6676
8.2554
8.9858
4.3151
7.2967
3.3265
4.1238
3.2404
2.5878
6.2529
3.2989
2.442
2.7197
12.1285
9.2838
10.6335
4.6771
12.2096
10.3277
11.555
11.8998
10.9274
11.242
11.467
9.7459
5.1148
3.6796
11.4192
9.673
4.5549
3.1197
12.3559
10.4861
3.5574
12.2604
13.1971
13.1493
10.4283
12.2267
11.3045
13.9842
13.0807
13.9502
2
11.455
10.5635
6.7771
7.8253
9.2983
6.5058
12.2867
11.17
7.7336
8.5049
12.7167
11.53
8.9209
9.3082
11.0769
12.4482
10.4359
11.6464
9.2311
5.7332
3.4083
9.113
4.8262
2.5013
12.3855
13.7482
9.8761
11.2773
14.5332
13.0709
14.4783
1.9562
1.3816
2.0438
0.7461
2.1249
-2.5682
0.1181
-2.8258
-2.3258
1.1171
0.5794
-3.3262
-0.7911
0.2157
-2.3258
-1.3258
-1.3258
-0.8258
-3.8673
-2.8326
0.4587
1.828
-1.305
0.7435
-2.8604
-0.8189
0.1986
-4.2008
-0.5598
1.6481
-3.9744
-1.621
-2.3466
0.2227
-4.395
-3.8742
1.348
2.8426
1.5779
-2.4976
-2.5193
1.9554
-3.2275
0.4876
-5.0066
-2.0971
-5.4052
-3.8979
-0.707
3.3741
-4.1968
-0.2334
-1.7513
2.9561
-5.7027
-3.1085
-4.9134
3.1024
3.4758
-6.7455
-1.1693
-0.5162
-4.7982
-5.9001
1.7313
-6.4193
-3.6555
-5.2635
-5.8036
-2.8229
-6.5017
-4.6708
-4.8029
-3.8329
-1.4657
-5.0354
3.1233
-1.7396
-2.518
-4.8796
-3.2832
-3.527
-4.0707
-4.3524
3.6607
3.5656
-0.8405
-1.8102
4.6595
4.5546
-0.0119
-0.9816
3.2026
5.1224
-0.0825
5.2003
3.7434
4.7422
6.1624
6.2414
6.7257
5.2775
6.7455
6.2686
0.6755
0.456
-0.3278
-4.3212
-3.764
1.8578
-1.9402
-0.4832
-0.8861
-5.133
-4.2306
-1.6617
-1.6277
-5.5381
-4.4159
-2.8884
-3.8162
-3.6928
-4.8224
3.2201
-0.7967
-2.3677
4.8209
0.5456
-1.0254
2.5833
3.4594
6.4443
7.3451
4.9894
7.3654
6.5936
1.294
0.6318
0.0571
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
8
8
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8
8
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8
8
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8
8
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8
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8
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8
8
8
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8
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8
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8
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8
8
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8
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8
8
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8
8
8
5
6
8
10
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11
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12
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16
16
17
17
18
18
19
19
20
20
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22
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23
26
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32
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58
61
62
63
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65
66
67
68
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70
74
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79
82
82
83
84
85
86
86
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88
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91
93
93
94
95
96
97
97
99
100
16
17
36
14
20
15
21
14
22
15
23
15
28
32
29
33
26
34
27
35
26
30
27
31
28
30
29
31
38
39
42
43
40
41
33
44
45
35
46
47
40
50
41
51
48
49
48
52
49
53
52
54
53
54
50
55
51
56
57
58
61
62
63
64
65
56
66
67
61
63
62
64
66
67
68
69
68
69
70
71
70
71
71
82
83
84
85
78
79
80
81
80
81
86
90
87
88
89
91
93
91
92
92
94
96
95
97
95
99
98
98
100
101
101
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5380
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F2000000000000000000000001830000183060C103060C1830608000000C15400001E00000000000E0CC1980632C6C2000400A00234634400820800202200088800266C880C262284B19B80302064C01108E807B0C0C00FC8400240001200009080048000240001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C99H34N2O/c1-102-33-19-17-32(18-20-33)100-25-94-23-3-5-27-9-11-28(12-10-27)6-4-24-95(26-101-35-22-16-31-14-13-29-7-2-8-30-15-21-34(35)37(31)36(29)30)96-86-72-62-51-42-38-39-41-46-40(38)47-44-49(42)57(62)68-60-53(44)64-55(47)66-59(46)67-56-48(41)45-50-43(39)52(51)63-58(50)69-61-54(45)65(56)77-81-71(61)83(79(69)87(96)73(63)72)93-85-84-90-80(70(60)82(78(68)86)92(84)99(93,95)96)76(64)88-74(66)75(67)89(77)98(94,91(81)85)97(88,90)94/h2,7-22,25-26H,3-6,23-24H2,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QUKKSJSKNSKVJS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
20.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1267.270469
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C99H34N2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1267.34206
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C5C5=C9C9=C%13C22C35C%11=C%18C3=C%14C5=C%11C%14=C%18C%19=C(C6=C6C%20=C%19C(=C%16C%20=C%16C%15=C%12C%12=C%16C6=C7C1=C%12%10)C%14=C%175)C(=C89)C%18=C%13C%11=C23)C=NC1=C2C=CC3=CC=CC5=C3C2=C(C=C5)C=C1)C=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C5C5=C9C9=C%13C22C35C%11=C%18C3=C%14C5=C%11C%14=C%18C%19=C(C6=C6C%20=C%19C(=C%16C%20=C%16C%15=C%12C%12=C%16C6=C7C1=C%12%10)C%14=C%175)C(=C89)C%18=C%13C%11=C23)C=NC1=C2C=CC3=CC=CC5=C3C2=C(C=C5)C=C1)C=C4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
34
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1266.267114
102
3
0
3
0
0
0
0
1
1