9628840
  -OEChem-08092309332D

 20 20  0     0  0  0  0  0  0999 V2000
    3.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9628840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAUCAAADAiBGAAxwIBQAACgAiZiYACCAAAgAgAIiAAgZJgIIKKA0ZGAIABgkAAIyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N'-hydroxy-benzamidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N'-hydroxybenzenecarboximidamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>&apos;-hydroxybenzenecarboximidamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N'-hydroxybenzenecarboximidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N'-oxidanyl-benzenecarboximidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N'-hydroxy-benzamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
CFZHYRNQLHEHJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
151.074561919

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
151.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=NO)N)N

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

> <PUBCHEM_CACTVS_TPSA>
84.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.074561919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  11  8
9  11  8

$$$$
