463108
  -OEChem-05211305172D

 40 43  0     0  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 20  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
463108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/gAAHAAQAAAADAjBHgQ9sNJIEACgAzZnZACCgCkxAiAI2CA4ZJiIYOLAkZGUIAhggALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[3-(2-pyridyl)-1-isoquinolyl]pyridine-2-carboxamidine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[3-(2-pyridinyl)-1-isoquinolinyl]-2-pyridinecarboximidamide

> <PUBCHEM_IUPAC_NAME>
N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[3-(2-pyridyl)-1-isoquinolyl]picolinamidine

> <PUBCHEM_IUPAC_INCHI>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
VZJMIYLTPATHJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
325.132746

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
325.3666

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=CC=N3)N)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(N=C2N=C(C3=CC=CC=N3)N)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
77

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.132746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
11  14  8
12  15  8
13  16  8
14  15  8
16  19  8
18  22  8
19  21  8
20  21  8
22  23  8
23  24  8
24  25  8
3  13  8
3  20  8
5  18  8
5  25  8
6  11  8
6  7  8
6  9  8
7  12  8
7  8  8
8  10  8

$$$$