54526309
  -OEChem-04262403192D

 33 34  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
    4.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 N   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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  3  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54526309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYCAAADAyBkAAyyIBiAgCoA6TySACSBAAgAgAYiAEQZNgIJDaIkZGAcABkuAAI2YeYAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-aminophenyl)hydrazono]-5-methyl-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-aminophenyl)hydrazono]-6-keto-5-methyl-cyclohexa-1,4-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N3O3/c1-8-6-11(7-12(13(8)18)14(19)20)17-16-10-4-2-9(15)3-5-10/h2-7,16H,15H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GNLITLTYTIBOQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
271.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NNC2=CC=C(C=C2)N)C=C(C1=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NNC2=CC=C(C=C2)N)C=C(C1=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
17  18  8
17  19  8
5  8  1

$$$$