2332
  -OEChem-04272400442D

 17 17  0     0  0  0  0  0  0999 V2000
    3.7320    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADACBGAAxAIBAAACgAiJiIACCAACgAAAIiAAgBJgIIKKAkRGAIABggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzamidine

> <PUBCHEM_IUPAC_CAS_NAME>
benzenecarboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzenecarboximidamide

> <PUBCHEM_IUPAC_NAME>
benzenecarboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzenecarboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
PXXJHWLDUBFPOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
120.068748264

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2

> <PUBCHEM_MOLECULAR_WEIGHT>
120.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=N)N

> <PUBCHEM_CACTVS_TPSA>
49.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.068748264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  9  8
7  9  8

$$$$