16149958
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36
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9
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13
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36
11
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18
25
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21
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17
24
105
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106
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7
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12
15
3
1
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9
14
16
3
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5
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36
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1
10
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18
25
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30
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105
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255
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134
12.3364
12.9529
7.7908
6.294
12.2222
5.9009
10.4917
10.7362
11.4966
7.334
6.468
11.4626
6.4677
10
9.4975
11.4458
12.3467
8.2
9.094
10
6.468
8.6927
12.3387
10.9578
7.35
8.2
11.0467
7.9623
9.094
5.558
7.334
8.3381
7.35
13.071
5.558
12.0536
10.1841
11.9155
6.452
6.9469
4.9712
9.9664
5.5499
6.452
8.5163
6.7696
7.9726
5.5499
12.8073
5.9517
6.7292
7.7336
8.9359
7.0188
4.5365
6.9701
4.0564
4.519
2.2611
5.9157
4.7506
3.7767
3.9884
3.8556
5.9262
3.9354
3.3503
5.0598
2.9998
2.9723
13.1809
4.904
12.3173
13.9065
13.869
8.7079
4.3372
3.936
11.998
14.8415
13.6733
13.5848
14.8652
9.6798
3.6694
4.7673
3.2347
3.3404
11.4915
11.4099
10.6677
10.611
15.5296
14.3989
14.2729
15.5908
4.2005
2.7014
2.7736
2.2667
15.3577
15.2453
3.2036
2
11.9182
12.9233
12.7695
11.707
8.2821
8.8194
15.0177
13.0789
12.9819
15.0098
5.3854
4.1042
3.0737
3.4001
11.9464
11.8388
10.9028
10.8801
16.1325
14.2544
14.0967
16.1852
4.4672
2.536
2.1555
1.8319
15.6719
15.8075
1.3998
2.8522
1.0436
2.4111
-2.1088
-2.2069
3.4587
0.1069
3.068
2.0495
2.7706
-0.2165
0.2835
3.4917
-0.7169
1.3043
3.3979
1.2786
2.908
0.2835
1.8182
0.2627
1.2835
2.7274
1.8488
4.408
-1.258
1.2835
0.3099
4.4372
-0.2511
-0.2233
1.7835
-1.3651
2.825
3.6928
1.7904
1.9738
-1.5875
-0.6389
-1.7858
4.2574
0.9883
4.6982
-1.2649
3.3528
-2.3973
-5.5231
-4.1362
2.832
4.7275
4.5646
-2.7959
-3.0934
4.7704
-1.5179
3.0969
-3.81
0.5122
-1.2886
-0.2136
-4.9313
-2.3041
2.3759
4.3406
-0.4992
-3.8924
-2.7061
1.44
-3.3045
-1.0462
-2.0616
3.1744
0.028
0.0716
3.8626
2.4488
-2.4315
0.8518
-0.2229
-0.8467
2.682
4.835
1.4901
3.5782
-2.4543
-1.1868
1.7546
0.49
0.7729
-1.712
-1.6209
-2.2833
-2.175
1.9564
5.5231
0.7646
4.2664
2.5785
-1.4377
1.5968
0.2391
5.2388
0.9977
2.4996
-0.7247
3.9122
2.6801
-0.3525
0.1809
-2.8822
-1.8216
3.2764
5.0113
1.3455
2.9753
1.8036
-1.6287
0.2132
1.0875
-2.1332
-2.0687
-2.857
-2.7336
2.1009
6.126
0.1701
4.0901
3.1382
-2.0352
1.5478
0.6811
0.5478
5.6654
-0.8803
3.0104
3
3
6
3
3
3
5
8
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3
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74
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100
15
14
5
25
30
24
6
19
20
22
28
23
27
34
26
29
22
26
27
29
31
35
33
38
28
42
32
39
31
37
40
32
41
43
33
45
44
46
49
41
48
45
47
46
47
43
51
44
50
57
49
53
58
48
52
60
56
55
59
53
55
52
61
56
63
62
65
62
64
61
64
63
66
65
66
68
67
67
69
68
70
69
70
70
81
83
80
82
86
88
85
87
89
90
93
94
95
96
91
92
98
97
100
99
91
92
102
101
102
101
103
104
103
104
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
4460
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07F3800000000000000000000001830000183060C183060C183060C000000015400001E00000000000F88A198023008C2000400A80320F20C00020000200000088801A008980A26B280B11983300024C00108A80798C8F08FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C98H30N2O4/c101-91-97(99-89(29-13-5-1-6-14-29)30-15-7-2-8-16-30)93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)46-45(43)56-53-57(46)68-66(55)82-70(59)72-61(50)52-42(35)51-60-49(38)58(47(54)40(33)36)69(81)71(60)83-73-62(51)63(52)74-78-77(73)87(95(83,93)97)79-75(85(93)67(56)65)64(53)76-80(79)88(78)96(84(72)74)94(82,86(68)76)98(96,92(102)104-26-28-23-21-27(22-24-28)25-103-91)100-90(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,69,81H,25-26H2/t69?,81?,93?,94?,95?,96?,97-,98-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
INFXEAJFOJFRBB-ISICYVDWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
20.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1299.223912
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C98H30N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1299.2978
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2=CC=C(COC(=O)C3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16C%17C%18=C%19C%15=C%12C%12=C%19C%15=C(C9=C%12%10)C9=C%10C%15=C%18C%12=C%15C%10=C(C6=C98)C6=C4C4=C8C9=C(C%16=C%14C%10=C9C9=C4C5=C4C7=C3C3=C4C9=C%10C%13=C%113)C3(C%17%12C3(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C%156)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C2=CC=C(COC(=O)[C@]3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16C%17C%18=C%19C%15=C%12C%12=C%19C%15=C(C9=C%12%10)C9=C%10C%15=C%18C%12=C%15C%10=C(C6=C98)C6=C4C4=C8C9=C(C%16=C%14C%10=C9C9=C4C5=C4C7=C3C3=C4C9=C%10C%13=C%113)C3(C%17%12[C@]3(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C%156)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
77.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1298.220557
104
8
2
6
0
0
0
0
1
1