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85
81
90
86
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89
1
1
1
5
255
1
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0.3794
-2.0281
-3.4172
-3.3998
-2.9673
0.7139
-4.3674
-4.3931
-3.1399
0.065
-3.7342
1.6973
-4.6734
2.0318
-4.0792
0.3996
-5.335
-5.3691
-4.846
1.3829
-6.3026
-6.345
3.3497
-5.2677
0.0852
-5.191
-6.5678
-7.0218
-7.005
-6.6442
4.3331
-6.0345
-0.5637
-5.3635
-7.5355
-7.9977
-7.9726
-7.6202
-8.2379
-8.2969
4.6677
-5.8619
-0.2291
-6.3028
-6.6287
5.651
-6.4754
-0.878
-9.4707
-9.9079
-9.5721
-9.9496
5.9856
-6.4562
-0.5435
-7.4147
-7.2229
6.969
-7.5872
-1.1923
-7.0504
7.3035
-8.5265
-0.8578
-7.8172
8.2869
-8.699
-1.5067
-7.6446
8.6214
-9.6384
-1.1722
-8.4114
9.6048
-9.8109
-1.821
-8.2388
9.9393
-10.7502
-1.4865
-9.0056
10.9227
-10.9227
-2.1354
-3.0812
-2.4731
-3.6008
-2.5071
0.9908
0.3843
-1.5105
-2.3069
-2.6645
-0.5447
-3.6272
2.0996
-5.4283
1.5904
-4.6849
-4.9583
2.7383
3.3448
-5.2994
-5.811
0.4799
0.6246
-6.1324
-6.8363
-6.8406
-6.2246
4.9445
4.3381
-6.6173
-6.3439
-0.9584
-1.103
-5.2552
-4.7435
-7.6999
-8.4173
-8.4081
-7.8057
4.0562
4.6627
-5.2791
-5.5525
0.1656
0.3103
-6.4112
-6.9228
-7.2116
-6.9381
6.2625
5.656
-6.367
-5.8554
-1.2727
-1.4174
-10.3492
-10.3434
-9.4666
-8.8729
-9.6351
-10.0685
-10.1637
-9.7576
-8.9805
-9.4932
-10.3692
-10.4061
5.3742
5.9806
-5.8733
-6.1468
-0.1487
-0.0041
-7.523
-8.0347
-7.8058
-7.5323
7.5804
6.9739
-7.4789
-6.9672
-1.5871
-1.7317
6.6921
7.2986
-6.4675
-6.741
-0.4631
-0.3184
-8.6349
-9.1465
-8.4
-8.1266
8.8983
8.2918
-8.5907
-8.079
-1.9014
-2.0461
-7.0618
-7.3352
8.01
8.6165
-9.7467
-10.2584
-0.7774
-0.6328
10.2162
9.6097
-8.9942
-8.7208
-2.2158
-2.3604
-9.7025
-9.1909
-7.656
-7.9294
9.3279
9.9344
-10.8585
-11.3702
-1.0918
-0.9471
-8.6076
-9.481
-9.4036
10.8102
11.5324
11.0352
-11.5334
-11.0297
-10.312
-2.6071
-2.5377
-1.6636
3
3
3
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
15
16
17
18
19
20
22
22
23
24
24
25
25
26
26
27
27
28
28
29
30
31
31
32
32
33
34
35
35
36
36
37
38
43
43
44
45
45
46
47
47
48
48
49
49
50
50
51
52
53
53
54
54
55
56
57
58
59
59
60
60
61
61
62
63
64
65
65
66
67
67
68
68
69
70
71
72
73
74
75
76
76
77
78
79
87
87
88
88
91
92
93
94
95
96
97
98
103
103
104
104
109
110
111
112
117
118
119
120
22
23
27
28
41
42
23
31
32
30
36
29
35
29
30
33
38
34
37
43
44
33
45
34
46
48
47
38
50
37
49
53
54
44
55
56
46
51
52
52
58
51
57
56
60
55
59
65
66
58
63
57
64
61
62
67
68
64
70
63
69
62
70
69
74
73
66
71
72
71
73
72
74
77
76
75
75
79
78
80
77
79
78
80
80
91
93
92
94
97
98
95
96
101
102
101
102
109
111
110
112
117
118
119
120
121
122
121
122
0
Compound
Canonicalized
5
2010.07.16
0
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
8010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
14
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
62
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F3C000000000000000000000018300001830408103060C1830408000000015400001E00000000000E0CA1980632CE83000400C81224D248088208002122000888010E6C880C2736CCB19B863828E5E01548E807D8E8FC8FC8000308001000009000061000200001000008000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C152H134N2O12/c1-9-13-17-21-25-29-33-37-41-45-61-159-83-65-77(66-84(69-83)160-62-46-42-38-34-30-26-22-18-14-10-2)71-163-143(155)151-145(157)165-73-79(55-49-75-51-57-81(58-52-75)153(5)6)80(56-50-76-53-59-82(60-54-76)154(7)8)74-166-146(158)152(144(156)164-72-78-67-85(161-63-47-43-39-35-31-27-23-19-15-11-3)70-86(68-78)162-64-48-44-40-36-32-28-24-20-16-12-4)148-137-126-116-106-96-90-87-88-93-99-95-89(87)91-92(90)98-104-103-97(91)107-105(95)115-109(99)119-111-101(93)102-94(88)100(96)110(116)120-112(102)122-121(111)131-129(119)136-125(115)127-117(107)113(103)123-124-114(104)118(108(98)106)128(126)139(148)134(124)135-133(123)138(127)147(136,151)149(151)140(131)141(132(122)130(120)137)150(148,152)142(135)149/h51-54,57-60,65-70H,9-48,61-64,71-74H2,1-8H3/b80-79-
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
AYZZFCMWRFJNTJ-IUTVNSIUSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
40.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2179.997033
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C152H134N2O12
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2180.69656
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC(=C(COC(=O)C4(C56C47C8=C9C1=C4C%10=C%11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C1=C1C9=C5C5=C9C6=C6C%16=C%17C9=C9C%18=C%17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C4=C8C2(C3%13%17)C7=C%166)C2=C%15C3=C%12C%10=C4C1=C5C9=C4C3=C2%18)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C#CC1=CC=C(C=C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OC/C(=C(\COC(=O)C4(C56C47C8=C9C1=C4C%10=C%11C%12=C%13C%14=C%15C%12=C%12C%10=C%10C1=C1C9=C5C5=C9C6=C6C%16=C%17C9=C9C%18=C%17C%17=C(C%14=C%14C%17=C%16C%16=C%17C%14=C%13C%13=C%11C4=C8C2(C3%13%17)C7=C%166)C2=C%15C3=C%12C%10=C4C1=C5C9=C4C3=C2%18)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)/C#CC1=CC=C(C=C1)N(C)C)/C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
2178.993678
166
6
0
6
1
1
0
0
1
1