16155399
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8
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102
36
74
37
75
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24
36
25
37
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28
32
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30
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30
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31
59
103
104
60
105
106
38
39
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43
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41
33
44
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35
46
47
107
108
40
50
41
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72
109
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1
5
6
8
12
16
3
1
6
5
8
13
17
3
1
9
4
7
25
37
3
1
1
5
255
1
2
3
4
5
6
7
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136
12.3345
7.1035
12.5551
10.8859
9.5271
8.6611
10.93
8.6608
11.7731
11.2871
9.5432
10.3932
8.6611
10.3932
9.5271
9.5432
7.7511
12.6849
10.1554
12.1932
8.6451
11.2871
7.7511
9.2518
12.7575
12.9293
9.1401
10.5312
7.1643
12.1932
7.7431
8.6451
7.7431
12.1276
10.1096
8.101
11.718
13.4928
8.1449
12.7291
6.7297
10.7094
6.2496
8.9224
6.7122
14.2804
9.2441
12.3772
5.9698
14.2046
8.3184
9.9267
6.0487
6.9437
11.2067
10.2583
10.1657
5.5434
10.1219
13.5341
10.8522
6.1816
9.1632
5.193
5.9902
5.1069
4.4542
8.1194
5.1654
4.3085
4.5862
11.1503
13.9949
6.5436
12.5
12.1942
14.0761
12.7939
13.1085
13.4214
13.7663
5.5548
6.9831
13.3371
11.6077
4.9888
6.4431
13.282
11.5526
5.1238
5.4522
12.3897
3.9919
4.1269
3.5609
4.8693
3.3892
3.8308
2.5723
2.4041
2
13.1717
8.6436
9.6918
13.3215
12.43
8.3723
11.1648
9.6001
10.3714
14.1532
13.0365
10.7874
11.1747
14.5831
13.3965
12.3023
13.5129
12.9434
14.3147
7.602
13.8903
11.0887
6.728
13.801
10.9993
5.4748
3.8597
5.1386
3.4779
2.3093
2.0371
1.383
13.5108
13.6907
12.8325
6.1586
-2.5283
2.1647
0.158
-2.7859
-2.2859
1.157
-3.2864
0.6193
-0.7512
0.2556
-2.2859
-1.2859
-1.2859
-0.7859
-3.8274
-2.7928
0.4986
1.8678
-1.2651
0.7834
-2.8206
-0.7791
-4.1609
0.2385
-0.5199
1.688
-3.9346
-1.5811
-2.3067
0.2625
-4.3552
-3.8344
1.3879
2.8825
-2.4578
1.6177
-2.4794
1.9952
-3.1877
0.5275
-4.9668
-2.0572
-5.3653
-3.8581
-0.6671
3.414
-4.1569
-0.1935
-1.7114
2.996
-5.6628
-3.0686
-4.8736
3.1423
3.5156
-6.7056
-1.1294
-4.7583
-0.4763
-5.8602
1.7712
-6.3794
-3.6157
-5.2236
-5.7637
-2.783
-6.4618
-4.631
-4.763
-3.793
-4.9956
-1.4258
-1.6998
3.1632
-4.8398
-2.4782
-4.0308
-4.3125
-3.2433
-3.4871
-1.7758
-0.8107
3.7102
3.6147
-0.9514
0.0211
4.7087
4.6132
-2.6782
-0.0185
5.1602
-1.0294
-2.7561
-1.9317
0.8448
-0.1798
0.7636
-2.0103
-0.2947
-1.2004
6.7056
-4.2814
-3.7241
0.4959
-0.2879
-1.9003
1.8977
-5.0931
-4.1907
-0.4433
-0.8462
-5.4982
-4.376
-1.6218
-1.5879
-3.653
-4.7825
-2.8485
-3.7764
-0.7746
3.4303
3.2756
0.5717
5.0478
4.8931
-3.1893
-3.3156
1.4032
1.2733
-2.5717
0.2049
-1.2609
6.1866
7.0448
7.2247
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
6
9
10
10
11
11
12
12
13
13
14
16
16
17
17
18
18
19
19
20
20
21
21
22
22
23
23
26
27
28
29
30
31
32
32
33
34
34
35
38
38
39
39
40
41
42
42
43
43
44
44
45
45
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46
47
47
48
49
50
51
52
53
54
55
55
56
57
57
58
58
61
62
63
64
65
65
66
67
68
69
70
74
74
75
75
76
76
77
77
78
79
82
82
83
84
85
86
86
87
88
89
90
91
93
93
94
95
96
97
97
99
100
16
17
37
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)97-88-74-66-55-47-40-38-39-41-46(40)59(66)67-56-48(41)45-50-43(39)52-51-42(38)49-44(47)53-60-68-57(49)62(51)72-73-63(52)58(50)69-61-54(45)65(56)77-81-71(61)83-79(69)87(73)96(94)86(72)78(68)82-70(60)80(76(88)64(53)55)90(97)84-85(93(83)99(94,96)92(82)84)91(81)98(95,97)89(77)75(67)74/h2,7-22,25-26H,3-6,23-24H2,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
SFPQFYIUYMZBMI-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%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)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%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)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