11020
  -OEChem-05072415062D

 29 29  0     0  0  0  0  0  0999 V2000
    3.1133    2.7468    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -1.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -1.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    0.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    1.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257    1.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    1.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -1.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  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 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgBQAAABjwCBgAADAALAAACIAAFSEAAAAAAgAAAAAAEAACiAABoIwQAEAAAIhSIAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KTGWBBOJAGDSHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
288.01095

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.01095

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$