68859849
  -OEChem-05092407242D

 30 31  0     0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 11 12  2  3  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68859849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADADBmAQxAIPAAACIAiFSEACCAAAgAAAIiAEIAIiIICqIURCEIAAolyKIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cinnamylhexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-phenylprop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-phenylprop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
1-(3-phenylprop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-phenylprop-2-enyl)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cinnamylbarbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O3/c16-11-9-12(17)15(13(18)14-11)8-4-7-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,14,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
PZHVCTLHWGGCHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
244.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC(=O)N(C1=O)CC=CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC(=O)N(C1=O)CC=CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.08479225

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  1
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$