16099859
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
55
56
57
58
59
60
8
8
8
7
7
7
7
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
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
2
3
4
4
4
5
5
6
6
7
8
8
8
9
9
9
10
11
11
11
12
12
13
13
13
14
15
16
16
17
18
18
18
19
22
22
23
23
24
24
25
26
26
26
27
27
28
28
29
29
30
31
33
33
34
35
35
35
36
36
36
20
22
7
10
32
12
13
14
14
15
19
20
17
24
35
36
23
32
48
21
21
53
54
15
16
18
37
38
17
19
20
39
21
40
41
42
43
25
27
25
33
28
29
44
30
31
32
34
45
30
46
31
47
49
50
34
51
52
55
56
57
58
59
60
1
1
1
1
2
1
1
1
2
1
1
2
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
2
2
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
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
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
5.4641
12.1308
2
9.0084
9.0084
6.3301
11.1798
2.866
3.732
12.1308
10.8708
8.0622
9.3191
9.592
8.0622
7.1962
10.592
8.6512
7.1962
6.3301
11.1798
4.5981
3.732
2.866
4.5981
2.866
3.732
3.732
2
3.732
2
2.866
2.866
2.866
2
3.732
9.866
9.7016
7.1962
9.1127
8.2372
8.1898
7.1962
5.135
3.732
4.269
1.4631
4.269
4.269
1.4631
2.3291
2.3291
11.2856
10.2643
1.69
1.4631
2.31
3.422
4.269
4.042
3.2502
2.7502
0.2502
3.055
1.4455
1.7502
3.0592
-4.2498
0.2502
1.7502
0.4901
2.7502
4.0055
2.2502
1.7502
3.2502
2.2502
4.7498
1.2502
2.7502
1.4412
2.7502
1.2502
-3.2498
1.7502
-1.2498
3.2502
-2.7498
-2.7498
-1.7498
-1.7498
-0.2498
1.7502
2.7502
-4.7498
-4.7498
3.7135
4.4934
3.8702
5.1638
5.2112
4.3357
0.6302
1.4402
3.8702
-3.0598
-3.0598
-0.0598
-1.4398
-1.4398
1.4402
3.0602
0.0294
0.3612
-4.2128
-5.0598
-5.2867
-5.2867
-5.0598
-4.2128
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
4
4
5
5
6
6
7
10
12
12
15
16
17
22
22
23
23
24
24
26
26
27
28
29
33
7
10
12
14
14
15
19
20
17
21
15
16
19
20
21
25
27
25
33
28
29
30
31
34
30
31
34
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
736
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BF000000000000000000000000000000162C000003C608000000000005801FE00001E00140000000C0CC19F043FF6B7DC1400A9033777760082882D3532A029D8213E7CDA8C6EF2C4FDDB9E3D28EED49BC8E9A7B8D9039E08000002000000001000000400000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-imidazo[4,5-c]pyridinyl]oxy]phenyl]-4-(dimethylamino)benzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[2-(4-azanyl-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-[2-(4-aminofurazan-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H24N8O3/c1-4-33-20-13-21(27-14-19(20)29-24(33)22-23(26)31-36-30-22)35-18-7-5-6-16(12-18)28-25(34)15-8-10-17(11-9-15)32(2)3/h5-14H,4H2,1-3H3,(H2,26,31)(H,28,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KODFUVBIVXFWPF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
484.197137
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H24N8O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
484.50986
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)N(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)N(C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
137
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
484.197137
36
0
0
0
0
0
0
0
1
4