97226
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
6
6
6
7
7
8
8
8
9
9
10
10
11
11
12
12
12
13
14
14
17
17
17
18
18
20
20
21
21
22
22
22
23
24
24
25
25
26
27
18
19
8
39
16
19
26
43
10
12
16
15
23
9
17
19
11
13
13
15
16
18
14
28
29
30
15
20
22
31
32
33
34
21
35
23
24
36
37
38
25
26
40
27
41
27
42
1
1
1
1
2
2
1
1
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
8
2
17
9
19
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
4.614
6.508
2
6.384
2.4598
2.866
4.1436
5.5081
4.5981
3.732
3.732
2.129
4.5981
2.5341
3.5228
2.866
5.998
3.716
5.5161
2.0976
2.699
5.488
3.7289
2.2444
4.3755
2.8708
3.9436
1.7636
1.5925
5.135
6.4683
6.4776
3.498
3.1068
1.4802
4.9547
5.1719
6.0214
6.8118
1.627
4.9914
4.3095
2.8218
4.8485
3.2745
3.2792
4.8243
-4.3452
1.7792
-0.5214
3.2861
2.7792
1.2792
3.2792
1.1121
1.7792
0.2043
0.3074
2.7792
2.4143
4.3207
4.3277
-0.7346
-1.5775
1.5541
-1.4702
-2.5556
-2.3334
-3.4336
-3.3217
1.613
0.8014
1.4692
2.0103
2.8073
4.9011
4.2052
-0.7918
1.8703
1.0208
1.2379
2.734
-2.6127
-2.262
-3.8222
-4.8485
8
8
8
8
5
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
8
9
9
10
11
14
14
20
21
21
23
24
25
26
10
16
15
23
2
11
13
13
16
15
20
21
23
24
25
26
27
27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
774
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000000000001600000003C4081000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E00400100000200000080020000040000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H16N2O5/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/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HAWSQZCWOQZXHI-FQEVSTJZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
364.105922
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H16N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
364.35144
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
100
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
364.105922
27
1
1
0
0
0
0
0
1
3