15524432
  -OEChem-05092406232D

 30 31  0     0  0  0  0  0  0999 V2000
    5.4641    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15524432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADACBmAAxAILAAACIAiFSEACCAAAgAAAIiAEAAMiIICqIURCEIAAohSIIiYcAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-phenylpropylidene)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-phenylpropylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-phenylpropylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-(3-phenylpropylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-phenylpropylidene)-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-phenylpropylidene)barbituric acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
XMCWCHAXMIDLQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
244.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC=C2C(=O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCC=C2C(=O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
75.3

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
15  17  8
16  17  8
8  11  8
8  12  8

$$$$