4144727
  -OEChem-05251301462D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  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
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  3   2  -1   5   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4144727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAcAAAACAjBlgQ9wJLqUACpATV3dQCCgCG3AiAM2CG4ZNgIYPLAlbGUIQhwlADIyYcYCAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[amino(nitramido)methylene]-[4-(pyridine-2-carbonylamino)phenyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[amino(nitramido)methylidene]-[4-[[oxo(2-pyridinyl)methyl]amino]phenyl]ammonium

> <PUBCHEM_IUPAC_NAME>
[amino(nitramido)methylidene]-[4-(pyridine-2-carbonylamino)phenyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[azanyl(nitramido)methylidene]-[4-(pyridin-2-ylcarbonylamino)phenyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[amino(nitramido)methylene]-(4-picolinamidophenyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N6O3/c14-13(18-19(21)22)17-10-6-4-9(5-7-10)16-12(20)11-3-1-2-8-15-11/h1-8H,(H,16,20)(H3,14,17,18)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
QRUCWKYUVADYMU-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
301.104913

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N6O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
301.28072

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C(=O)NC2=CC=C(C=C2)[NH+]=C(N)N[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C(=O)NC2=CC=C(C=C2)[NH+]=C(N)N[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.104913

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  14  8
11  15  8
12  14  8
13  15  8
17  19  8
19  20  8
20  21  8
21  22  8
7  17  8
7  22  8

$$$$