5353329
  -OEChem-04232411492D

 20 20  0     1  0  0  0  0  0999 V2000
    2.0000   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5353329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAcCAAACAyBgAQCAAICAACIAKRSQACAAAAgAgAYKAEIAEgIAAAAAQAAAAAAgAAIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(hydroxyamino)-methyl-amino]-1,2-benzoquinone

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(hydroxyamino)-methylamino]cyclohexa-3,5-diene-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(hydroxyamino)-methylamino]cyclohexa-3,5-diene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
4-[(hydroxyamino)-methylamino]cyclohexa-3,5-diene-1,2-dione

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(hydroxyamino)-methyl-amino]-o-benzoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,8,12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LAMKJRBNAYFPIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
168.05349212

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
168.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC(=O)C(=O)C=C1)NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC(=O)C(=O)C=C1)NO

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.05349212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$