463108
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40
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
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25
9
10
9
17
13
20
17
36
37
18
25
7
9
11
8
12
10
26
13
14
27
15
28
16
15
29
30
19
31
18
22
21
32
21
33
34
23
35
24
38
25
39
40
2
1
1
2
1
2
1
1
1
1
2
1
1
2
1
2
2
1
1
1
1
1
1
2
2
1
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
1
1
1
5
255
1
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3
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5
6
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40
4.5981
5.4641
3.732
3.732
3.732
6.3301
6.3301
5.4641
5.4641
4.5981
7.2241
7.2241
3.732
8.1301
8.1301
2.866
4.5981
4.5981
2
2.866
2
5.4641
5.4641
4.5981
3.732
5.4641
7.2169
7.2169
8.6659
8.6659
2.866
1.4631
2.866
1.4631
6.001
3.1951
3.732
6.001
4.5981
3.1951
1
-0.5
3.5
-0.5
-2.5
1
2
2.5
0.5
2
0.4653
2.5347
2.5
0.9792
2.0208
2
-1
-2
2.5
4
3.5
-2.5
-3.5
-4
-3.5
3.12
-0.1546
3.1546
0.6671
2.3329
1.38
2.19
4.62
3.81
-2.19
-0.81
0.12
-3.81
-4.62
-3.81
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
3
3
5
5
6
6
6
7
7
8
11
12
13
14
16
18
19
20
22
23
24
9
10
13
20
18
25
7
9
11
8
12
10
14
15
16
15
19
22
21
21
23
24
25
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
465
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B80000000000000000000000000000000000000003C58B1000000000000B1FE00001C00100000000C08C11E043DB0D2481000A0033667640082802931022008D8203864988860E2C09191942008608002C8C8271080C00E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-[3-(2-pyridyl)-1-isoquinolyl]pyridine-2-carboxamidine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-[3-(2-pyridinyl)-1-isoquinolinyl]-2-pyridinecarboximidamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N'-[3-(2-pyridyl)-1-isoquinolyl]picolinamidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H15N5/c21-19(17-10-4-6-12-23-17)25-20-15-8-2-1-7-14(15)13-18(24-20)16-9-3-5-11-22-16/h1-13H,(H2,21,24,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VZJMIYLTPATHJF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
325.132746
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H15N5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
325.3666
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=CC=N3)N)C4=CC=CC=N4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=CC=N3)N)C4=CC=CC=N4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
77
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
325.132746
25
0
0
0
0
0
0
0
1
3