15051716
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
8
8
8
8
8
8
8
8
7
7
7
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
2
2
3
3
4
5
5
6
7
8
9
9
9
10
10
11
11
11
12
12
12
13
13
14
15
15
16
16
16
17
17
18
19
20
20
21
22
22
23
23
23
24
24
25
27
28
29
29
29
10
14
14
37
20
26
19
21
28
26
27
28
12
13
19
15
18
26
44
45
13
14
30
15
31
16
32
33
17
20
34
18
21
22
23
35
36
24
25
38
39
40
41
25
42
27
43
29
46
47
48
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
2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
12
9
13
14
30
3
1
13
9
12
15
31
3
1
14
1
2
12
16
3
1
16
14
17
20
34
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
5.2678
5.4868
8.3937
3.5823
9.6012
7.6073
11.1567
11.2253
3.4013
6.0045
9.337
4.2105
3.2969
5.7456
3.4015
7.4503
8.2275
7.8691
2.9945
7.5027
9.2536
8.5121
2
9.9154
9.5421
8.446
10.1684
10.587
10.9346
4.588
2.6769
3.2992
2.7818
8.0167
6.8873
7.3214
5.9252
8.2832
1.9352
1.3834
2.0648
10.5274
9.944
9.3695
9.857
10.3532
11.15
11.5159
2.9629
0.0484
-1.4829
-2.5396
-0.5174
-3.0262
2.8241
0.0846
-0.817
1.9803
-2.9355
-0.2288
0.178
1.0144
1.1725
-0.0303
0.5991
1.5326
-1.7306
-1.0289
0.4203
2.3521
-1.8351
1.2247
2.1971
-2.4815
2.9767
-0.6852
-1.6229
-0.7206
0.178
1.784
1.1536
-0.2824
-0.9533
-1.6218
-0.39
2.9284
-1.2185
-1.8999
-2.4517
1.1253
3.5547
-3.5547
-2.5978
-1.8384
-2.2043
-1.4074
3
3
3
3
8
8
8
8
8
8
12
13
14
16
17
17
18
21
22
24
9
15
2
20
18
21
22
24
25
25
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
747
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D8008208002522002088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H19N3O8/c1-8(23)21-13-5-20-12-3-10(6-22)4-14(28-9(2)24)15(12)11(7-27-17(19)25)18(26,29-20)16(13)21/h3-4,6,11,13,16,26H,5,7H2,1-2H3,(H2,19,25)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KRFWXYCLLUAWOS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
405.117215
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H19N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
405.35876
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
405.117215
29
4
0
4
0
0
0
0
1
6