67570629
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
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
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
3
3
4
4
4
5
5
6
6
6
7
7
8
8
8
9
9
9
10
10
11
11
12
12
12
13
13
13
14
15
15
17
17
18
18
19
20
20
21
21
22
22
23
23
24
25
26
27
27
28
28
29
29
30
8
9
14
16
20
10
11
14
16
19
23
26
50
26
29
11
13
31
10
12
32
35
36
33
34
37
40
42
38
39
41
15
16
17
18
43
19
44
45
21
22
24
46
25
47
24
25
48
49
27
28
51
30
52
30
53
54
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
2
1
1
1
1
8
1
11
13
31
3
1
9
1
10
12
32
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
9.7942
10.6603
8.0622
9.7942
7.1962
4.5981
3.732
10.6603
8.9282
8.9282
10.6603
8.0622
11.5263
9.7942
8.9282
8.0622
8.9282
8.0622
7.1962
7.1962
7.1962
6.3301
5.4641
6.3301
5.4641
3.732
2.866
2
2.866
2
10.6603
8.9282
10.8723
11.2708
8.3176
8.7162
8.3722
11.8363
12.0632
7.5252
11.2163
7.7522
9.4651
8.0622
6.6592
7.7331
6.3301
6.3301
4.9272
4.5981
2.866
1.4631
2.866
1.4631
2.19
-1.31
0.19
0.19
-1.31
2.19
0.69
1.69
1.69
0.69
0.69
2.19
2.19
-0.81
-1.31
-0.81
-2.31
-2.81
-2.31
0.69
1.69
0.19
1.69
2.19
0.69
1.69
2.19
1.69
0.19
0.69
2.31
2.31
0.1074
0.7977
0.7977
0.1074
2.7269
1.6531
2.5
2.5
2.7269
1.6531
-2.62
-3.43
-2.62
2
-0.43
2.81
0.38
2.81
2.81
2
-0.43
0.38
8
8
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
7
7
8
9
15
15
17
18
20
20
21
22
23
23
26
27
28
29
16
19
26
29
13
12
16
17
18
19
21
22
24
25
24
25
27
28
30
30
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
545
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000000000000000000000000000000000000003C58B100000000000001F000001E00100000000C1CE19A063FF693C81400A8023777740082882935222009D8213E6CD88E26FEC4FD9B8F39E8EEF613D8E9E7B851000C00400000000000000080000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2,6-dimethylmorpholin-4-yl)-[2-[4-(2-pyridylamino)phenoxy]-3-pyridyl]methanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2,6-dimethyl-4-morpholinyl)-[2-[4-(2-pyridinylamino)phenoxy]-3-pyridinyl]methanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2,6-dimethylmorpholin-4-yl)-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2,6-dimethylmorpholin-4-yl)-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2,6-dimethylmorpholino)-[2-[4-(2-pyridylamino)phenoxy]-3-pyridyl]methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H24N4O3/c1-16-14-27(15-17(2)29-16)23(28)20-6-5-13-25-22(20)30-19-10-8-18(9-11-19)26-21-7-3-4-12-24-21/h3-13,16-17H,14-15H2,1-2H3,(H,24,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LVMUUQGRXKEDKX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
404.184841
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H24N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
404.46166
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CN(CC(O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CN(CC(O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
404.184841
30
2
0
2
0
0
0
0
1
2