54725525
  -OEChem-05082423162D

 30 31  0     0  0  0  0  0  0999 V2000
    2.0000    2.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 27  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  2   1  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54725525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYCAAADAyBmAAwzoBiAgCoA6TySACSBAAkIgAYiAEWbNgIJzaIlZOAcUBl+BEI2Ye8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,15,17H,(H,19,20)(H,21,22)/p-2/b16-8+

> <PUBCHEM_IUPAC_INCHIKEY>
ULGVHUUBIHTFAM-LZYBPNLTSA-L

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
300.03823598

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8N2O6-2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.22

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

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.03823598

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
11  14  8
13  17  8
14  17  8
9  10  8
9  13  8

$$$$