15051717
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
8
8
8
8
8
8
7
7
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
2
2
3
4
4
5
6
7
7
7
8
8
9
9
9
10
10
11
12
12
13
13
14
15
15
16
17
17
17
18
18
19
19
20
21
21
22
23
24
25
25
25
8
11
11
30
14
20
24
23
24
9
10
14
12
15
10
11
26
12
27
13
28
29
16
18
17
16
19
20
31
32
33
34
35
21
36
22
22
23
37
38
25
39
40
41
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
9
7
10
11
26
3
1
10
7
9
12
27
3
1
11
1
2
9
13
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
5.2678
5.4868
3.5823
9.6012
11.1567
11.2253
3.4013
6.0045
4.2105
3.2969
5.7456
3.4015
7.4503
2.9945
7.8691
8.2275
2
7.5027
8.5121
9.2536
9.5421
9.9154
10.1684
10.587
10.9346
4.588
2.6769
3.2992
2.7818
5.9252
1.9352
1.3834
2.0648
6.9827
8.0551
8.2832
10.5274
9.944
10.3532
11.15
11.5159
2.4554
-0.4591
-3.0471
-1.0249
2.3165
-0.423
-1.3246
1.4728
-0.7363
-0.3296
0.5068
0.665
-0.5378
-2.2381
1.0251
0.0915
-2.3426
-1.5364
1.8446
-0.0873
1.6896
0.7172
2.4692
-1.1928
-2.1304
-1.2281
-0.3295
1.2765
0.646
-0.8975
-1.726
-2.4074
-2.9592
-1.8741
-1.8179
2.4208
0.6178
3.0471
-2.3459
-2.7118
-1.915
3
3
3
8
8
8
8
8
8
9
10
11
15
15
16
19
20
21
7
12
2
16
19
20
21
22
22
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
666
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00040800000C2CE1980632CE8310060088022DD2D8008208002522002088010E6CC80E6632C4F59B967B28E6C619D8F987FED8F38E40000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H16N2O6/c1-8-15-12(4-11(7-20)5-14(15)24-10(3)22)18-6-13-16(17(8,23)25-18)19(13)9(2)21/h4-5,7,13,16,23H,1,6H2,2-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CIMYEIMBKOLLTP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.100836
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H16N2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.31874
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
96.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.100836
25
3
0
3
0
0
0
0
1
1