20836089
  -OEChem-04262405112D

 31 32  0     0  0  0  0  0  0999 V2000
    9.7942   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  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 27  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 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
20836089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAcCAAADAyBkAAwyIByQACoA6TySACSBAAgAgA4iAEQZNgIJDaIkZGAMABkuAAIyYcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-3-[[4-(dihydroxyamino)phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-3-[[4-[bis(oxidanyl)amino]phenyl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-[[4-(dihydroxyamino)phenyl]hydrazono]-6-keto-cyclohexa-1,4-diene-1-carboxylate

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

> <PUBCHEM_IUPAC_INCHIKEY>
IKDOYCUFDWGMBS-DHDCSXOGSA-M

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
288.06204543

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10N3O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
288.24

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

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

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.06204543

> <PUBCHEM_TOTAL_CHARGE>
-1

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

$$$$