8274
  -OEChem-04232420012D

 30 31  0     0  0  0  0  0  0999 V2000
    2.2680    0.2010    0.0000 O   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
    4.0000   -2.7990    0.0000 O   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
    4.8660   -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
    3.5000    1.0670    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
    3.1340   -0.2990    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
    4.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0670    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
    4.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.7990    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
    4.0826    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
    2.5970   -1.6090    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
    3.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.5301    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
    4.1900    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.3360    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  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 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 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgCBmAAxAILAAACIAiFSEAACAAAgAAAIiAEAAIiIIDqI1RGEIAAohSIIiAcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-phenyl-hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-phenyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
WOIGZSBYKGQJGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
244.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2

> <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

$$$$