21229879
  -OEChem-05062420322D

 44 47  0     0  0  0  0  0  0999 V2000
    8.9282   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 28  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21229879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgBQAAABrAiBmAAxwIPAAACIAiVSUACCAAAhAgQIiAEAZOiIICrI0ZGEIAhohSLIy7cQgMAOwAAgAAAAAACAAEAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-1-(4-bromophenyl)-5-[(4-phenylphenyl)methylene]hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-1-(4-bromophenyl)-5-(4-phenylbenzylidene)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15BrN2O3/c24-18-10-12-19(13-11-18)26-22(28)20(21(27)25-23(26)29)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14H,(H,25,27,29)/b20-14-

> <PUBCHEM_IUPAC_INCHIKEY>
LXFVMACKSLLPDY-ZHZULCJRSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
446.02660

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
447.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C\3/C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.02660

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  20  8
10  21  8
12  18  8
12  19  8
15  18  8
16  19  8
17  22  8
17  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
8  15  8
8  16  8

$$$$