56642960
  -OEChem-05032423182D

 27 27  0     0  0  0  0  0  0999 V2000
    7.2193    3.1460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    5.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    4.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    6.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    6.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    6.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    4.8757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    5.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    6.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAQAAAAAsAAAAAAAAAAABgAAAHAAYAAAADADBGgQ9gJLqEACgAjBnZACSgCExAiAN2KA4ZJiIYOLAmZGUIAhwmALIyAYQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-4-pyridylmethyleneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-pyridin-4-ylmethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-pyridin-4-ylmethylideneamino]-4,5-dihydro-1<I>H</I>-imidazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[(E)-pyridin-4-ylmethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-pyridin-4-ylmethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-imidazolin-2-yl-[(E)-4-pyridylmethyleneamino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N5.ClH/c1-3-10-4-2-8(1)7-13-14-9-11-5-6-12-9;/h1-4,7H,5-6H2,(H2,11,12,14);1H/b13-7+;

> <PUBCHEM_IUPAC_INCHIKEY>
WIJKOFUZDUKEOM-FTPOTTDRSA-N

> <PUBCHEM_EXACT_MASS>
225.0781231

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
225.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN=C(N1)NN=CC2=CC=NC=C2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN=C(N1)N/N=C/C2=CC=NC=C2.Cl

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.0781231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  14  8
13  15  8
6  14  8
6  15  8

$$$$