20835620
  -OEChem-05072406362D

 32 33  0     1  0  0  0  0  0999 V2000
   10.6603   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -1.6760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8100    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 N   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
    8.9282   -1.3100    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
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    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
    4.5981   -0.8100    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    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    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
    2.8660   -0.8100    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
    8.0622   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  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 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
20835620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcCAAADAyBkAAwyIByQgCoA6TySACSBAAgAgA4iAEQZNoIJDaI0dGAcABkuAAI2YcQAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2Z)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]-N-hydroxy-benzeneamine oxide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2Z)-2-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]-N-hydroxybenzeneamine oxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>Z</I>)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-<I>N</I>-hydroxybenzeneamine oxide

> <PUBCHEM_IUPAC_NAME>
3-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-hydroxybenzeneamine oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2Z)-2-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]-N-oxidanyl-benzeneamine oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(N'Z)-N'-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]-N-hydroxy-benzeneamine oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,14,16,20H,(H,18,19)/b15-9-

> <PUBCHEM_IUPAC_INCHIKEY>
CJSYKRGBRAPZMA-DHDCSXOGSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
289.06987046

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
289.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[NH+](O)[O-])NN=C2C=CC(=O)C(=C2)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.06987046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  11  8
10  13  8
12  14  8
13  14  8
9  11  8
9  12  8

$$$$