150775
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
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
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
3
3
4
4
4
5
5
6
6
7
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
21
22
23
11
13
10
12
24
44
45
25
46
47
24
48
25
49
8
9
26
27
10
28
29
11
30
31
34
35
32
33
15
17
14
16
19
36
18
37
20
38
21
39
23
25
22
24
22
40
23
41
42
43
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
2
1
2
1
1
1
1
1
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
37
38
39
40
41
42
43
44
45
46
47
48
49
5.135
7.7331
3.403
10.3312
2.5369
8.5991
6.8671
6.8671
6.001
7.7331
6.001
8.5991
5.135
4.269
8.5991
6.001
9.4651
9.4651
4.269
6.001
10.3312
5.135
10.3312
3.403
9.4651
7.0791
7.4776
6.655
6.2565
5.789
5.3905
6.2131
6.6116
7.9451
8.3437
3.732
8.0622
6.538
9.4651
6.538
10.8681
5.135
10.8681
2.866
3.9399
10.3312
10.8681
2
8.5991
-2.155
2.345
-6.155
5.845
-4.655
5.845
-0.155
0.845
-0.655
1.345
-1.655
2.845
-3.155
-3.655
3.845
-3.655
2.345
4.345
-4.655
-4.655
2.845
-5.155
3.845
-5.155
5.345
-0.7376
-0.0473
1.4276
0.7373
-0.0724
-0.7627
-2.2376
-1.5473
0.7624
1.4527
-3.345
4.155
-3.345
1.725
-4.965
2.535
-5.775
4.155
-6.465
-6.465
6.465
5.535
-4.965
6.465
8
8
8
8
8
8
8
8
8
8
8
8
12
12
13
13
14
15
16
17
18
19
20
21
15
17
14
16
19
18
20
21
23
22
22
23
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
392
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB000000000000000000000000000000000000000306000000000000000014000001E00100000000C04A19802310680400400A00222622000820800A02000088800260C980C26A284B11B823820E4C01108A807B0E0180E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[5-(3-carbamimidoylphenoxy)pentoxy]benzamidine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[5-(3-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[5-(3-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[5-(3-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[5-(3-amidinophenoxy)pentoxy]benzamidine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H24N4O2/c20-18(21)14-6-4-8-16(12-14)24-10-2-1-3-11-25-17-9-5-7-15(13-17)19(22)23/h4-9,12-13H,1-3,10-11H2,(H3,20,21)(H3,22,23)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PASMXCHSIJZQBM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
340.189926
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H24N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
340.41946
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC(=C1)OCCCCCOC2=CC=CC(=C2)C(=N)N)C(=N)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC(=C1)OCCCCCOC2=CC=CC(=C2)C(=N)N)C(=N)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
340.189926
25
0
0
0
0
0
0
0
1
1