60210731
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
8
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
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
-1
1
1
2
2
3
4
5
5
6
7
8
8
8
9
9
10
10
10
11
11
12
12
13
13
14
14
14
15
16
16
19
19
19
20
20
22
22
23
23
23
24
24
25
26
26
27
27
28
29
30
30
30
30
20
21
10
43
18
21
28
47
31
31
12
14
18
17
25
11
19
21
13
15
15
17
18
20
16
32
33
34
17
22
23
35
36
37
38
24
39
40
41
42
25
26
27
28
44
29
45
29
46
31
48
49
50
1
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
10
2
19
11
21
2
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
6.9102
8.8042
4.2962
8.6802
4.756
0
1.732
5.1622
6.4398
7.8043
6.8943
6.0282
6.0282
4.4252
6.8943
4.8303
5.819
5.1622
8.2942
6.0122
7.8123
4.3938
7.7842
4.9952
6.0251
4.5406
6.6717
5.167
6.2398
0.866
0.866
4.0598
3.8887
7.4312
8.7645
8.7737
5.7942
5.403
3.7764
7.2509
7.468
8.3176
9.108
3.9232
7.2876
6.6057
5.118
0.246
0.866
1.486
9.6969
8.123
8.1277
9.6728
0.5033
5.9348
5.9348
6.6277
4.3271
8.1345
7.6277
6.1277
8.1277
5.9606
6.6277
5.0528
5.1559
7.6277
7.2628
9.1692
9.1761
4.1138
6.4026
3.271
3.3783
2.2929
2.515
1.4149
1.5267
4.4348
5.4348
6.4614
5.6498
6.3177
6.8588
7.6558
9.7496
9.0537
4.0567
6.7188
5.8693
6.0864
7.5825
2.2358
2.5864
1.0262
0
4.4348
3.8148
4.4348
8
8
8
8
5
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
9
9
10
11
11
12
13
16
16
22
24
24
25
26
27
28
12
18
17
25
2
13
15
15
18
17
22
24
25
26
27
28
29
29
-1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
800
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B38000000000000000000000000000001600000003C4081000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E00400100000200000080020000040000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;1-2(3)4/h3-7,23,26H,2,8-9H2,1H3;1H3,(H,3,4)/p-1/t20-;/m0./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FHQGYNWVEJPAPK-BDQAORGHSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
423.119226
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H19N2O7-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
423.39546
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
140
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
423.119226
31
1
1
0
0
0
0
0
2
3