21377539
  -OEChem-05042417192D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21377539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgBQAAABrAiBmAAzwIPAAACIAiVSUACCAAAhAgQIiAEAZOiIICrI0ZGEIAhohSLIy7cQgAAOAAAAAAACgAAAAAAAAAUAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(2-bromophenyl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2-bromobenzylidene)-1-(o-tolyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13BrN2O3/c1-11-6-2-5-9-15(11)21-17(23)13(16(22)20-18(21)24)10-12-7-3-4-8-14(12)19/h2-10H,1H3,(H,20,22,24)/b13-10+

> <PUBCHEM_IUPAC_INCHIKEY>
DQSAQWXMTVJLQL-JLHYYAGUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
384.01095

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=O)C(=CC3=CC=CC=C3Br)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=CC=C3Br)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.01095

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  18  8
15  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
7  12  8
7  8  8
8  15  8

$$$$