61030629
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
8
8
7
7
7
7
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
3
3
3
4
4
5
5
5
6
6
6
7
7
7
8
8
9
10
10
11
11
12
12
13
13
14
14
15
16
16
17
17
18
19
8
10
20
7
9
25
9
19
15
33
34
20
35
36
8
21
22
23
24
11
13
14
12
26
16
20
15
27
17
28
18
19
29
18
30
31
32
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
2
1
1
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
4.5981
6.3301
5.4641
7.1962
2.866
8.0622
5.4641
4.5981
6.3301
3.732
6.3301
7.1962
3.732
2.866
2.866
8.0622
2
2
8.0622
7.1962
5.6762
6.0747
4.386
3.9875
4.9272
5.7932
4.269
2.866
8.5991
1.4631
1.4631
8.5991
2.3291
3.403
8.0622
8.5991
-1.655
4.345
0.845
0.845
-4.655
4.345
-0.155
-0.655
1.345
-2.155
2.345
2.845
-3.155
-1.655
-3.655
2.345
-2.155
-3.155
1.345
3.845
-0.7376
-0.0473
-0.0724
-0.7627
1.155
2.655
-3.465
-1.035
2.655
-1.845
-3.465
1.035
-4.965
-4.965
4.965
4.035
8
8
8
8
8
8
8
8
8
8
8
8
4
4
9
10
10
11
12
13
14
15
16
17
9
19
11
13
14
12
16
15
17
18
19
18
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
314
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073B0000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CE19A063DF692C81400A8023777740082882935222009D8A13E6CD88E2672C4BD9B873928EED01BD8E9A79450010A00000002000000000000000400000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3-aminophenoxy)ethylamino]-4-pyridinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3-aminophenoxy)ethylamino]pyridine-4-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3-azanylphenoxy)ethylamino]pyridine-4-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(3-aminophenoxy)ethylamino]isonicotinamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H16N4O2/c15-11-2-1-3-12(9-11)20-7-6-18-13-8-10(14(16)19)4-5-17-13/h1-5,8-9H,6-7,15H2,(H2,16,19)(H,17,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WIJVRGHSNYIKMP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
272.127326
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H16N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
272.30244
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC(=C1)OCCNC2=NC=CC(=C2)C(=O)N)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC(=C1)OCCNC2=NC=CC(=C2)C(=O)N)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
272.127326
20
0
0
0
0
0
0
0
1
4