1751
  -OEChem-05191317142D

 16 16  0     0  0  0  0  0  0999 V2000
    4.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAECAAACAyBgAAAAAAQQACIAKRSQACAAAAgAgAoCAEAAEgIAAAAAQAAAAAAgAAIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(dihydroxyamino)-1,2-benzoquinone

> <PUBCHEM_IUPAC_CAS_NAME>
4-(dihydroxyamino)cyclohexa-3,5-diene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
4-(dihydroxyamino)cyclohexa-3,5-diene-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[bis(oxidanyl)amino]cyclohexa-3,5-diene-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(dihydroxyamino)-o-benzoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H

> <PUBCHEM_IUPAC_INCHIKEY>
MFORNCOFIAEZEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
155.021858

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
155.1082

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C(=O)C=C1N(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C(=O)C=C1N(O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.021858

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$