15051751
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
8
8
8
8
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
6
7
8
9
9
9
10
10
11
11
11
12
12
12
13
13
13
14
14
15
16
16
17
17
17
18
18
19
20
21
21
22
23
23
23
24
24
25
25
26
28
30
30
31
31
32
32
33
33
34
34
35
35
36
36
37
37
38
39
39
40
40
41
10
15
15
49
21
27
19
22
29
27
28
29
13
14
19
16
20
27
30
56
29
31
57
14
15
42
16
43
17
44
45
18
21
46
20
22
23
24
47
48
25
50
51
52
26
53
26
54
28
55
32
33
34
35
36
58
37
59
39
60
40
61
38
62
38
63
64
41
65
41
66
67
1
1
1
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
13
9
14
15
42
3
1
14
9
13
16
43
3
1
15
1
2
13
17
3
1
17
15
18
21
46
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
5.2678
5.4868
6.664
3.5823
9.6012
7.6073
11.1567
11.2253
3.4013
6.0045
5.8777
10.9346
4.2105
3.2969
5.7456
3.4015
7.4503
8.2275
2.9945
7.8691
7.5027
9.2536
2
8.5121
9.9154
9.5421
6.7163
10.1684
10.587
5.93
11.9204
5.0913
6.821
12.2679
12.5586
5.1437
6.8733
6.0347
13.2537
13.5445
13.892
4.588
2.6769
3.2992
2.7818
8.0167
7.7449
8.1068
5.9252
1.9352
1.3834
2.0648
8.2832
10.5274
9.944
5.3252
10.5388
4.5389
7.341
11.8722
12.3432
4.6237
7.4258
6.0671
13.4692
13.9402
14.5032
4.2419
1.3275
-0.2945
-1.2606
0.7616
-1.7471
4.1031
1.3636
0.462
3.2593
-1.8378
-0.3439
1.0502
1.457
2.2934
2.4515
1.2488
1.8781
-0.4516
2.8117
0.2501
1.6993
-0.5561
3.6312
2.5037
3.4762
-1.2932
4.2557
0.5938
-2.8364
-0.5117
-3.381
-3.2904
-1.4494
0.2581
-4.3797
-4.289
-4.8337
-1.6172
0.0902
-0.8474
0.5584
1.4571
3.063
2.4326
0.9966
-0.3206
0.3896
0.8891
0.0605
-0.6209
-1.1727
4.2074
2.4044
4.8337
-1.5563
-0.8212
-3.0996
-2.9527
-1.9267
0.8394
-4.7174
-4.5705
-5.4528
-2.1986
0.5675
-0.9515
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
13
14
15
17
18
18
20
22
24
25
30
30
31
31
32
33
34
35
36
37
39
40
9
16
2
21
20
22
24
25
26
26
32
33
34
35
36
37
39
40
38
38
41
41
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1020
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BBC000000000000000000000016000000000000003C78C1020580160000B15000001E00140800000D2CE1980632CE83D0060088022D52D8008208002522002888010E6CC90E6632C4F59B9C732867D619D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C29H26N4O8/c1-17(35)33-23-14-32-22-12-18(15-34)13-24(40-28(37)31-20-10-6-3-7-11-20)25(22)21(29(38,41-32)26(23)33)16-39-27(36)30-19-8-4-2-5-9-19/h2-13,15,21,23,26,38H,14,16H2,1H3,(H,30,36)(H,31,37)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JDCHMSZNBQUMDR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
558.175064
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C29H26N4O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
558.53874
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)NC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)NC6=CC=CC=C6)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)NC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)NC6=CC=CC=C6)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
147
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
558.175064
41
4
0
4
0
0
0
0
1
12