16156432
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8
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109
100
107
109
12
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15
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23
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1
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1
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255
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139
14.1458
14.1692
4.7066
6.9525
12.4183
14.6213
5.2067
5.8731
11.5912
11.2331
12.3809
12.1242
7.0729
6.2068
13.1732
6.2066
11.6139
7.9389
10.161
13.1212
7.0889
6.2068
11.2165
5.2968
10.6701
10.2476
7.9389
8.8328
11.6139
7.0729
8.077
9.358
12.7054
6.58
14.0522
5.2968
6.1909
14.0596
9.7389
5.2888
8.8328
4.71
9.7389
8.795
10.6701
7.0889
7.9237
7.6194
8.2552
13.2457
13.7675
5.7066
6.4756
9.9229
11.8629
5.2888
6.4681
5.5591
6.1909
13.6871
3.5208
4.2579
6.0021
3.7953
7.4725
7.7114
5.0272
4.5363
6.5085
4.4894
2.5436
3.5945
4.2754
6.709
3.5156
4.1872
3.1861
5.6546
5.6651
4.7986
2
2.7387
3.0892
2.3655
3.6743
2.7112
14.2184
14.3561
4.2066
7.611
15.1184
4.7066
14.318
8.415
14.057
8.2636
13.5181
9.3204
13.0295
10.2772
13.5874
9.0095
12.9349
9.9734
14.9812
7.3226
12.1356
10.5945
11.9184
14.0491
13.6016
14.9047
13.738
3.7316
3.7316
7.0202
8.0106
15.3886
15.6764
14.8482
5.2435
5.0166
4.1697
13.0507
9.1786
14.0895
8.8678
14.7443
15.5541
15.218
7.1128
6.7392
7.5325
12.0807
11.8525
10.0495
10.7963
12.4639
12.2987
4.1227
1.0565
-1.7517
-2.647
4.2484
2.4524
-2.6178
-2.6085
-5.8989
-4.2
1.9359
2.9983
-0.3852
0.1148
2.6895
-0.8857
1.1573
0.1148
3.6292
1.1323
-1.4267
1.1148
3.4353
-0.3921
1.6925
2.6402
1.1148
-0.4199
0.0723
1.6148
-1.5339
4.2129
0.1219
5.7307
1.7279
1.6216
-1.9545
2.833
1.1356
-1.4337
1.6494
0.8195
0.094
2.6404
-0.463
2.6563
3.1139
4.1138
-2.5661
3.6868
1.9317
-1.7517
-1.8104
-1.7562
-1.8542
2.6632
-2.9646
5.4993
3.184
-0.8644
6.066
-1.4574
4.2144
0.3435
-3.2622
-4.305
4.5978
5.7453
-5.6919
-2.4729
5.6424
-0.6679
2.9282
-3.9787
2.2072
3.972
4.332
-5.1
-4.0611
-3.4732
-0.3823
-1.215
1.2713
3.6551
-2.8748
-2.2303
5.12
0.1117
-0.8857
-3.3498
5.5559
-0.0196
-0.8506
-3.8799
-1.7776
-4.8676
-1.4542
-4.2083
-2.3291
-4.317
-2.6183
-5.5324
-3.3267
-5.2689
-2.1595
-5.206
-3.8638
-6.066
-4.9428
5.7165
5.057
-0.1772
0.0635
-0.4871
-1.2842
-3.5375
-2.8757
4.9978
5.8261
6.1139
-0.3296
0.5173
0.2904
-1.0469
-4.8119
-2.982
-6.136
-2.7325
-2.3964
-1.5865
-4.6226
-5.4159
-5.7895
-4.4814
-3.3122
-6.3614
-6.6522
-5.2373
-4.4531
3
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3
3
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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
8
11
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49
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78
79
80
81
81
82
82
83
85
93
93
94
94
95
96
97
98
99
100
101
102
20
23
21
24
50
52
25
29
27
28
26
32
33
35
31
37
30
36
34
38
40
42
26
39
44
30
41
31
43
33
45
46
49
34
48
55
58
38
60
42
56
40
57
61
41
43
62
44
64
45
47
54
47
59
48
63
54
65
66
66
69
59
73
65
70
67
68
63
69
71
68
71
70
72
67
72
75
74
74
76
77
78
80
81
82
75
76
79
83
77
84
79
85
80
86
84
85
83
86
84
86
95
97
96
98
101
102
99
100
103
104
103
104
0
Compound
Canonicalized
5
2011.04.04
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6950
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
10
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
00000371E07F3C000000000000000000000018300001830408103C78C183060C000000B15400001E00000000000E08E1980633C8C3000400880224D24800820000210200008801086C88882636C8F1998630086DE003C8E827B8C8F08FC8000240001200009000048000240001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C99H30N2O8/c1-5-106-90(102)98-92(104)108-13-20-9-22-18(7-16(20)3)11-101-15-100(22)12-19-8-17(4)21(10-23(19)101)14-109-93(105)99(91(103)107-6-2)95-83-67-51-38-34-33-26-28-32-25-24-29(26)44-55-41-30(24)27-31(25)45-56-42(32)50-36(28)37(34)52-47-40(38)54-49-60(47)76-80-64-62(49)78(87(95)70(54)67)81-65(64)63-61-48-39(53(41)69-77(61)88(81)96(95,99)85(69)73(55)72(83)57(44)43(33)51)35(27)46-58(45)74-71(56)82-66(50)68(52)84(76)94(82,98)97(98)86(74)75(59(46)48)79(63)89(80)97/h7-10H,5-6,11-15H2,1-4H3/t94?,95?,96?,97?,98-,99-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NTCWGAKDAJEJCB-ATNXPCQWSA-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
1375.203571
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C99H30N2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1375.3061
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C12C(=O)OCC3=C(C=C4CN5CN(C4=C3)CC6=CC(=C(COC(=O)C7(C89C73C4=C7C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%18=C%13C%11=C%11C%13=C%19C11C%11=C%18C%11=C%14C%14=C%17C%17=C%18C%16=C%16C%20=C(C3=C7C%12=C%15%20)C3=C%16C7=C%12C%15=C%16C%20=C%21C%22=C%16C(=C8C8=C4C(=C%10%13)C(=C%228)C%19=C%21C4=C8C%20=C(C%15=C%187)C%17=C%14C8=C%11C124)C%12=C93)C(=O)OCC)C=C65)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)[C@@]12C(=O)OCC3=C(C=C4CN5CN(C4=C3)CC6=CC(=C(COC(=O)[C@]7(C89C73C4=C7C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%14=C%14C%18=C%13C%11=C%11C%13=C%19C11C%11=C%18C%11=C%14C%14=C%17C%17=C%18C%16=C%16C%20=C(C3=C7C%12=C%15%20)C3=C%16C7=C%12C%15=C%16C%20=C%21C%22=C%16C(=C8C8=C4C(=C%10%13)C(=C%228)C%19=C%21C4=C8C%20=C(C%15=C%187)C%17=C%14C8=C%11C214)C%12=C93)C(=O)OCC)C=C65)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1374.200216
109
6
2
4
0
0
0
0
1
1