267626
  -OEChem-05142410332D

 26 27  0     0  0  0  0  0  0999 V2000
    4.5981   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    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
    5.4641    2.3100    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
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
267626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADAiBmAAxwILQQACJAiVSUwCCAAAgAgAoiAEAZMqIICqI0ZGEIABohSIIyYcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-[(2-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-nitrobenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7N3O5/c15-9-7(10(16)13-11(17)12-9)5-6-3-1-2-4-8(6)14(18)19/h1-5H,(H2,12,13,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QDAXQIQSXPIHRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
261.03857033

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
261.19

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

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.03857033

> <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>
12  16  8
13  17  8
16  18  8
17  18  8
9  12  8
9  13  8

$$$$