16156413
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1
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37
75
38
76
8
10
11
12
7
9
13
17
9
14
18
10
19
20
25
37
26
38
15
21
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24
16
29
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60
95
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99
100
41
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104
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113
88
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126
1
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1
6
7
9
13
17
3
1
7
6
9
14
18
3
1
10
5
8
26
38
3
1
1
5
255
1
2
3
4
5
6
7
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126
2.9975
10.4681
5.237
10.6886
9.0194
7.6606
6.7946
9.0635
6.7944
9.9066
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
7.3853
10.891
11.0629
7.2736
8.6647
5.2978
10.3267
5.8766
6.7787
5.8766
10.2612
8.2431
6.2345
9.8515
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
8.2554
11.6676
8.9858
4.3151
7.2967
3.3265
4.1238
3.2404
2.5878
6.2529
3.2989
2.442
2.7197
9.2838
12.1285
4.6771
10.6335
10.3277
12.2096
10.9274
11.242
11.555
11.8998
5.1148
3.6796
11.4706
9.7412
4.5549
3.1197
11.4155
9.6861
3.5574
10.5232
2
11.3052
6.7771
7.8253
11.455
10.5635
6.5058
9.2983
7.7336
8.5049
12.2867
11.17
8.9209
9.3082
12.7167
11.53
10.4359
11.6464
11.0769
12.4482
5.7332
3.4083
12.0238
9.2222
4.8262
2.5013
11.9345
9.1328
1.9562
1.3816
2.0438
11.6443
11.8242
10.9661
0.786
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
-0.8006
-1.7703
3.7102
3.6147
0.028
-0.9417
4.7087
4.6132
-0.0426
5.1602
0.7154
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
-0.7568
-2.3278
3.4303
3.2756
0.5855
-0.9855
5.0478
4.8931
1.3339
0.6717
0.097
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
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8
8
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8
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8
8
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8
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8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
8
8
8
8
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8
8
8
8
8
8
8
8
6
7
10
11
11
12
12
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18
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22
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24
27
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31
32
33
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39
39
40
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41
42
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50
51
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53
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62
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69
70
71
75
75
76
76
77
77
78
78
79
80
83
84
85
86
87
88
89
90
17
18
38
15
21
16
22
15
23
16
24
16
29
33
30
34
27
35
28
36
27
31
28
32
29
31
30
32
39
40
43
44
41
42
34
45
46
36
47
48
41
51
42
52
49
50
49
53
50
54
53
55
54
55
51
56
52
57
58
59
62
63
64
65
66
57
67
68
62
64
63
65
67
68
69
70
69
70
71
72
71
72
72
83
84
85
86
79
80
81
82
81
82
87
88
89
90
91
91
92
92
0
Compound
Canonicalized
5
2010.01.29
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
5010
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F3000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E0CC1980632C6C2000400A00234634400820800202200088800266C880C262284B19B80302064C01108E807B0C0C00FC0400200001000008080040000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C90H32N2O2/c1-93-27-15-11-25(12-16-27)91-21-85-19-3-5-23-7-9-24(10-8-23)6-4-20-86(22-92-26-13-17-28(94-2)18-14-26)88-79-65-57-46-38-31-29-30-32-37(31)50(57)58-47-39(32)36-41-34(30)43-42-33(29)40-35(38)44-51-59-48(40)53(42)63-64-54(43)49(41)60-52-45(36)56(47)68-72-62(52)74-70(60)78(64)87(85)77(63)69(59)73-61(51)71(67(79)55(44)46)81(88)75-76(84(74)90(85,87)83(73)75)82(72)89(86,88)80(68)66(58)65/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OSPLXQOBIAQQFY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
17.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1172.246378
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C90H32N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1173.22928
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=CC=C(C=C1)OC)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=CC=C(C=C1)OC)C=C4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
43.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1172.246378
94
3
0
3
0
0
0
0
1
1