262405
  -OEChem-05072407532D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0000    0.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 N   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    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    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
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgBQAAABrACBmAAxAILAAACIAiFSEACCAAAgAAQIiAEAAOiIICqIURCEIAAohSIIi5cAgAAOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7BrN2O3/c12-8-4-2-1-3-6(8)5-7-9(15)13-11(17)14-10(7)16/h1-5H,(H2,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
RKGKIGKAOFHESE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
293.96400

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
295.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=C2C(=O)NC(=O)NC2=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C=C2C(=O)NC(=O)NC2=O)Br

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.96400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  15  8
13  16  8
15  17  8
16  17  8
8  12  8
8  13  8

$$$$