704076
  -OEChem-04262417132D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4641    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    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
    2.0000   -0.6900    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
    2.8660   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    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
    2.8660   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.7023    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
    1.4631   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
704076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAYCAAADAyBmAAwyIBiAgCoA6TySACSBAAkAgAYiAEgbMgIJjKIlZGAcQBk2AEI2YeY2yG+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(2,6-dioxocyclohexylidene)hydrazino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(2,6-dioxocyclohexylidene)hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(2,6-dioxocyclohexylidene)hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-(2,6-dioxocyclohexylidene)hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[2,6-bis(oxidanylidene)cyclohexylidene]hydrazinyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[N'-(2,6-diketocyclohexylidene)hydrazino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O4/c16-10-2-1-3-11(17)12(10)15-14-9-6-4-8(5-7-9)13(18)19/h4-7,14H,1-3H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PYWHRNUXBNQWMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
260.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
260.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)C(=NNC2=CC=C(C=C2)C(=O)O)C(=O)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)C(=NNC2=CC=C(C=C2)C(=O)O)C(=O)C1

> <PUBCHEM_CACTVS_TPSA>
95.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8

$$$$