9589429
  -OEChem-04232405072D

 29 30  0     0  0  0  0  0  0999 V2000
    2.0000    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  3  0  0  0  0
  6 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
9589429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYCAAADAyBkAAwyIBiAgCoA6TySACSBAAgAgAYiAEQZNgIJDaIkZGAcABkuAAI2YcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2E)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]benzenediazonium

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2E)-2-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]benzenediazonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>E</I>)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenediazonium

> <PUBCHEM_IUPAC_NAME>
4-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenediazonium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2E)-2-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]benzenediazonium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(N'E)-N'-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]benzenediazonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8N4O3/c14-15-8-1-3-9(4-2-8)16-17-10-5-6-12(18)11(7-10)13(19)20/h1-7H,(H-,16,18,19,20)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
INMMBAGVCXFDIH-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
269.06746516

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9N4O3+

> <PUBCHEM_MOLECULAR_WEIGHT>
269.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C(=O)O)[N+]#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)[N+]#N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.06746516

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
13  18  8
17  19  8
18  19  8
8  12  8
8  13  8

$$$$