21239231
  -OEChem-05102405572D

 24 25  0     0  0  0  0  0  0999 V2000
    2.8660    3.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    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   -2.6900    0.0000 N   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
    3.7320   -1.1900    0.0000 C   0  0  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   -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
    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
    2.0000    0.8100    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
    3.7320    1.8100    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
    2.8660    2.3100    0.0000 C   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
    4.5981   -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
    4.2690    0.5000    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
    4.2690    2.1200    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
  1 17  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 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  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  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21239231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMABAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgRQAAABrACB2AAxAILAAACMAiFSEACCAAAgAA0IiAEAAOiIICqAURCEIAAohSIIi5cAgAAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(4-bromobenzylidene)-6-thioxo-5,6-dihydrouracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H7BrN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(16)14-10(8)17/h1-5H,(H2,13,14,15,16,17)/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
COMHAONMYAEMEO-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
309.94116

> <PUBCHEM_MOLECULAR_FORMULA>
C11H7BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=S)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/2\C(=O)NC(=O)NC2=S)Br

> <PUBCHEM_CACTVS_TPSA>
90.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.94116

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

$$$$