45042662
  -OEChem-04232403252D

 27 28  0     0  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   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
    3.7320   -1.0000    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
    2.8660   -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
    2.8660    0.5000    0.0000 C   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   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    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
    2.0000    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
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45042662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgRQAAABrACBmAQzAIPAAACMAiFSEACCAAAgAA0IiAEIAOiIICqIURCEIAAogwIIi5cAgAAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-5-[(4-bromophenyl)methylene]-1-methyl-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

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

> <PUBCHEM_IUPAC_NAME>
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-5-[(4-bromophenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(4-bromobenzylidene)-1-methyl-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9BrN2O2S/c1-15-11(17)9(10(16)14-12(15)18)6-7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,16,18)/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
NWRHLEHEJOGDFZ-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
323.95681

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)NC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)/C(=C/C2=CC=C(C=C2)Br)/C(=O)NC1=S

> <PUBCHEM_CACTVS_TPSA>
81.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.95681

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$