9787
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30
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30
118
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51
94
170
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172
96
95
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51
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126
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58
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92
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91
159
91
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92
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165
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94
95
168
96
167
1
1
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1
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27
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29
98
2
1
28
18
32
30
97
2
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29
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20
4
27
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30
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3
28
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41
103
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12
95
94
168
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94
11
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93
167
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255
1
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172
2.8936
14.3989
1.8713
13.3766
14.5907
3.0854
16.861
5.3556
15.3799
3.8746
16.6846
15.8185
18.4166
14.0865
17.5506
14.9525
13.578
2.0727
3.6952
15.2006
4.7348
16.2401
7.4067
18.9121
19.9001
8.3948
13.4773
1.972
14.2886
2.7833
12.5052
0.9999
15.3013
3.7959
12.6673
1.162
12.0056
0.5003
3.8669
15.3722
14.49
2.9847
4.3613
15.8667
16.2132
4.7079
3.6627
15.1681
16.3139
4.8086
4.7387
16.244
5.6066
17.1119
6.5087
18.014
18.896
7.3907
17.12
5.6146
3.9973
15.5027
5.7206
17.2259
18.03
6.5246
8.2567
19.762
18.03
6.5246
19.762
8.2567
7.3907
18.896
15.6033
4.098
17.3266
5.8213
8.2785
19.7838
16.5153
5.01
18.9121
7.4067
20.38
8.8746
5.6146
17.12
18.014
6.5087
17.1119
5.6066
15.8185
16.6846
14.9525
17.5506
1.7974
13.3027
11.9394
12.6979
0.4341
1.1926
15.8043
4.2989
12.9741
12.1638
1.4688
0.6584
11.5888
11.5053
0.0835
0
16.3655
16.8316
4.8602
5.3262
13.3142
1.8089
14.5611
3.0558
3.5362
4.2697
15.0415
15.775
5.2706
16.7759
16.5768
5.0715
6.9097
6.1114
18.415
17.6167
8.1301
19.6354
16.5867
5.0813
3.4319
14.9372
6.2236
17.7289
20.3726
19.9741
8.8673
8.4688
15.1004
3.595
17.892
6.3867
20.0876
20.3243
19.48
8.5823
8.819
7.9747
16.5777
5.0724
20.9978
9.4925
16.5867
5.0813
8.6808
20.1861
6.5111
18.0164
16.5738
5.0685
16.1476
16.3555
15.2816
17.2215
18.9536
13.5496
9.9995
7.4331
10.5772
8.0108
11.4058
13.9722
8.2
10.7665
5.231
7.7974
18.6609
16.1609
17.6609
17.1609
16.1609
18.6609
10.0006
12.5671
11.3977
8.8313
9.3008
6.7344
7.7972
5.2308
1.0406
3.607
9.0057
11.5721
8.421
10.9875
8.7978
11.3642
9.8262
12.3926
10.3991
12.9655
9.6572
12.2236
9.7974
7.231
10.4109
12.9773
10.6598
8.0934
10.2365
12.8029
8.8185
6.2521
11.2314
13.7978
8.3008
5.7344
7.8041
5.2377
8.325
5.7585
4.1893
6.7557
4.1961
6.7625
14.3825
11.816
14.2081
11.6416
3.6893
6.2557
6.2557
3.6893
2.6893
5.2557
2.6893
5.2557
4.7557
2.1893
12.811
15.3774
12.6366
15.203
8.2872
5.7207
13.2212
15.7877
1.1478
3.7142
1.9109
4.4773
4.7488
2.1824
0.62
3.1864
1.1408
3.7072
17.1609
17.6609
17.6609
17.1609
10.7403
8.1738
8.5443
8.2085
11.1107
10.7749
9.4637
12.0302
10.9378
10.7609
13.5043
13.3273
10.1162
9.291
12.6827
11.8574
9.6355
10.2821
12.2019
12.8485
7.3939
9.9604
6.3786
8.9451
8.2116
8.6919
5.6451
6.1255
9.6128
7.0464
4.9246
7.491
8.7978
8.8009
6.2314
6.2345
7.175
4.6086
3.8799
6.4463
14.1281
11.5617
13.8456
11.2792
3.5816
4.2719
6.148
6.8383
13.1735
15.7399
12.8909
15.4573
5.1802
6.0245
6.2612
7.7467
8.5909
8.8276
13.8381
16.4045
1.9626
4.5291
2.4986
5.065
3.0569
0.4905
2.5664
0
0.8329
3.3993
17.9709
16.8509
15.8509
18.9709
17.3509
17.4709
8
8
8
8
5
5
6
6
6
6
6
6
8
8
8
8
5
5
5
5
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
25
25
26
26
27
28
29
30
33
34
39
40
49
49
50
50
53
54
57
58
61
62
63
64
69
69
70
70
71
71
72
72
73
74
75
76
77
78
83
84
87
88
89
90
93
94
83
85
84
86
98
97
4
3
45
46
21
22
62
64
61
63
51
52
134
133
76
75
78
77
74
88
73
87
74
85
73
86
84
83
81
82
81
82
89
90
92
91
91
92
12
11
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1350
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
10
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FFE00000000000000000000000000000162C58B163C78C1830000000058C1FE00001E00100800000D3CE19E063EC8F3C99600A80335F75C0282802031022008D9A1F864991B70FEC0D1B59F600865B600DDC807DB98C28E80000040001200001000048000240000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CJMJLDQKTOJACI-BGQAIRJTSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1312.544076
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C70H76N10O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1313.40984
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
352
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1312.544076
96
14
14
0
0
0
0
0
3
36