2247379
  -OEChem-05112414072D

 29 30  0     0  0  0  0  0  0999 V2000
    4.5981    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    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
    3.7320    1.8100    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   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    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
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2247379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAUAAAADAiBmAAzwILQQACJAiVSUwCCAAAgAgAoiAEAZMqIICqI0ZGEIABohSIIyYcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(4-methyl-3-nitro-phenyl)methylene]hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-methyl-3-nitro-benzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N3O5/c1-6-2-3-7(5-9(6)15(19)20)4-8-10(16)13-12(18)14-11(8)17/h2-5H,1H3,(H2,13,14,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BOQSEFMSDBFTRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
275.05422040

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
275.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.05422040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
10  16  8
11  12  8
15  16  8
9  12  8
9  15  8

$$$$