68416
  -OEChem-04262414202D

 27 27  0     0  0  0  0  0  0999 V2000
    4.5000    2.7990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.9330    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 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgBQAAABjgCBgAABAALAAACIACFSEAAAAAAgAAAIAAEAACiAABoIwQAEAAAIhSIAAAAAAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-(2-bromoallyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2-bromanylprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-(2-bromoallyl)barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
DYODAJAEQDVYFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
285.99530

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
287.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.99530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$