21140928
  -OEChem-05062420362D

 28 29  0     1  0  0  0  0  0999 V2000
    3.0000    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6550    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.5981   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
21140928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUCAAADAiBmAAxwILQQACIAiVSUACCAAAgAgAoiAEAZMqIICqI0ZGEIABolSIIyYcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-hydroxy-4-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)methyl]benzeneamine oxide

> <PUBCHEM_IUPAC_CAS_NAME>
N-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzeneamine oxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzeneamine oxide

> <PUBCHEM_IUPAC_NAME>
N-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzeneamine oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-oxidanyl-4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]benzeneamine oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-hydroxy-4-[(2,4,6-triketohexahydropyrimidin-5-ylidene)methyl]benzeneamine oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-5,14,18H,(H2,12,13,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MUZVWYFCMWLCGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
263.05422040

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
263.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)[NH+](O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)[NH+](O)[O-]

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.05422040

> <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>
10  15  8
10  16  8
13  15  8
14  16  8
9  13  8
9  14  8

$$$$