16145580
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32
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50
97
49
98
33
40
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50
76
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97
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98
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255
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146
8.7674
13.6047
7.6001
14.762
16.25
6.1225
2.7388
19.6393
12.0393
10.2794
12.9454
9.4133
11.1454
11.1454
9.4133
12.9454
12.0393
10.2794
10.2954
11.6381
8.5033
13.6816
11.2834
10.2954
9.5062
12.8607
13.4814
8.5033
11.5276
10.7458
12.4429
9.3974
14.245
7.9165
13.4371
8.4953
12.1531
9.3974
8.4953
13.1294
10.9077
9.6746
10.6789
9.8923
14.4394
7.4644
7.0018
14.9568
11.3208
10.9863
7.4819
14.0311
7.6959
14.2207
6.801
15.0327
8.8971
11.7027
6.722
14.9241
8.0051
13.1453
15.9377
5.9452
12.0645
8.8716
6.2957
15.0007
16.0233
5.9176
6.9338
13.6793
5.2065
6.8808
9.8677
11.9002
9.4834
11.5486
9.8231
10.6834
7.8143
14.5553
7.0755
15.2993
5.3837
16.994
5.9083
16.4567
17.9446
4.4307
18.6886
3.6918
20.3833
19.846
2
2.5246
8.9315
13.4336
11.2963
11.015
12.3961
12.3869
9.8095
9.2561
11.6302
12.1637
9.002
8.9825
9.2071
9.7332
10.3019
11.0583
7.5666
6.788
14.8112
15.5911
16.5059
17.2857
5.8747
5.0962
17.0633
16.5848
15.85
5.3027
5.7755
6.5139
18.4327
17.6529
3.9396
4.7182
4.1829
3.4043
18.2005
18.9804
19.969
20.8445
20.7976
20.4526
19.9741
19.2394
2.4178
1.5419
1.5822
1.919
2.3918
3.1302
2.1162
-1.2578
0.8366
0.0308
-1.3056
2.1844
2.9264
-2.0216
1.482
-0.5526
0.9682
-0.0526
-0.0526
0.9474
0.9474
-0.0734
-0.5873
1.4474
-1.5941
2.3913
-0.5595
1.7134
-1.7013
2.4889
1.4423
-0.5897
-0.9544
1.4542
0.2753
0.6097
3.0617
-2.1219
-0.2461
0.6521
2.7319
-1.6011
-2.2554
3.0166
2.4958
-1.9236
4.1011
-3.132
-3.4296
3.9213
2.429
-1.6248
0.1761
0.5219
-0.8406
1.6718
2.7608
-2.3912
-2.6403
3.4603
-0.8353
1.5662
4.2285
-3.3308
2.0398
-1.9074
-3.6406
3.6321
2.0765
-1.3824
3.7664
-4.2285
1.1039
-0.7511
3.1119
-2.3977
4.0045
-3.4473
-0.5497
-3.0422
0.2866
-0.583
-0.5666
-1.4501
-1.4384
-1.8064
1.8133
-0.9476
2.4872
-1.6158
2.8583
-1.9738
1.2076
-0.3272
-1.6636
2.5554
-2.3318
3.2293
-2.6898
-1.0432
3.6004
1.9496
1.2097
-0.3526
2.2088
-1.3799
-0.9552
-0.1988
0.9038
0.3882
-2.0647
-1.5284
-0.1758
-0.932
-1.5083
-2.0518
-2.2951
-2.3003
2.8658
3.0365
-1.9982
-2.1629
-2.3561
-2.5209
3.2368
3.4076
-0.4553
0.2794
-0.1991
1.3404
0.602
1.0748
-1.2813
-1.1165
2.1768
2.0061
3.6079
3.7786
-2.7141
-2.8788
-3.151
-3.104
-2.2285
-1.1713
-0.4366
-0.915
4.0584
4.0182
3.1423
2.0825
1.344
1.8168
3
3
3
3
8
8
8
8
8
8
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8
8
8
8
8
3
3
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
8
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8
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8
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8
8
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51
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61
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68
69
70
71
72
73
20
19
22
21
14
17
18
18
28
17
27
23
24
23
32
24
31
34
36
33
35
37
38
1
2
33
40
34
39
35
41
36
42
48
47
45
46
40
43
39
44
51
52
44
54
43
53
58
57
54
56
53
55
55
59
56
60
57
59
58
60
61
62
64
63
65
66
67
68
66
70
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68
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72
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73
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74
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
6200
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
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
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FB800000000000000000000000000000102040810204081020000000040000000001E00000000000E14E18006020803000400880220D208000000002000000008008800080A040200612007100004C00098A00380C0E00F80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C88H50N4O4/c1-89(2)15-11-17-91(5)21-27(93)95-25-19-23-13-9-7-8-10-14-24-20-26(96-28(94)22-92(6)18-12-16-90(3)4)88-80-68-60-50-42-34-29-30-32-35-39-33(30)41-37-31(29)36-40(34)52(60)58-54-43(36)47-45(37)55-49(41)59-51(39)57-53-44(35)48-46(38(32)42)56(50)70(80)72-62(48)64(53)74-76(82(72)88)83-84-75-73(78(66(58)68)86(24,84)88)63(54)61(47)71-69(55)79-67(59)65(57)77(74)85(23,83)87(25,79)81(71)75/h19-20,25-26H,7-18,21-22H2,1-6H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LBKOEYVEVUIJIX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
17.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1226.383206
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C88H50N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1227.363
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)CCCN(C)CC(=O)OC1C=C2CCCCCCC3=CC(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C11C9=C8C6=C6C12C1=C2C6=C4C4=C6C2=C2C8=C6C6=C9C4=C5C4=C7C3=C3C4=C9C4=C6C5=C8C6=C7C5=C5C4=C3C%10=C5C3=C7C(=C4C6=C2C1=C4%13)C%12=C3%11)OC(=O)CN(C)CCCN(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)CCCN(C)CC(=O)OC1C=C2CCCCCCC3=CC(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C11C9=C8C6=C6C12C1=C2C6=C4C4=C6C2=C2C8=C6C6=C9C4=C5C4=C7C3=C3C4=C9C4=C6C5=C8C6=C7C5=C5C4=C3C%10=C5C3=C7C(=C4C6=C2C1=C4%13)C%12=C3%11)OC(=O)CN(C)CCCN(C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
65.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1226.383206
96
6
0
6
0
0
0
0
1
1