16796073
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
8
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
2
2
2
3
3
3
4
4
5
5
5
5
6
6
8
9
9
9
10
10
11
12
12
13
13
14
15
15
16
16
17
17
18
7
7
9
23
8
29
30
11
17
6
7
19
20
8
10
12
11
21
22
13
24
15
14
25
14
26
27
16
28
18
31
18
32
33
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
2
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
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
6.001
5.135
2.5369
5.135
4.269
4.269
5.135
3.403
6.001
5.135
6.001
3.403
5.135
4.269
6.8671
6.8671
5.135
6.001
4.0569
3.6584
6.2131
6.6116
4.5981
5.672
2.866
5.672
4.269
7.404
2
2.5369
7.404
4.5981
6.001
-1
0.5
-2
2.5
-1
-2
-0.5
-2.5
1
-2.5
2
-3.5
-3.5
-4
2.5
3.5
3.5
4
-0.4174
-1.1077
0.4174
1.1077
0.81
-2.19
-3.81
-3.81
-4.62
2.19
-2.31
-1.38
3.81
3.81
4.62
8
8
8
8
8
8
8
8
8
8
8
8
4
4
6
6
8
10
11
12
13
15
16
17
11
17
8
10
12
13
15
14
14
16
18
18
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
270
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13864980860F2C09591942008609600C8C8071C88808E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-aminophenyl)-N-(2-pyridylmethyl)acetamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-aminophenyl)-N-(2-pyridinylmethyl)acetamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-aminophenyl)-N-(pyridin-2-ylmethyl)acetamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-aminophenyl)-N-(pyridin-2-ylmethyl)ethanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-aminophenyl)-N-(2-pyridylmethyl)acetamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H15N3O/c15-13-7-2-1-5-11(13)9-14(18)17-10-12-6-3-4-8-16-12/h1-8H,9-10,15H2,(H,17,18)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YCXQKRGDFGQQSM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
241.121512
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H15N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
241.2884
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C(=C1)CC(=O)NCC2=CC=CC=N2)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C(=C1)CC(=O)NCC2=CC=CC=N2)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
68
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
241.121512
18
0
0
0
0
0
0
0
1
2