4763
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    3.3360    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 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  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 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4763

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
339

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgCBmAAzAILAAACIAiFSEAACAAAgAAAIiAEAAIiIIDqI1RGEIAAohSIIiAcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

>  <PUBCHEM_IUPAC_INCHIKEY>
DDBREPKUVSBGFI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
232.084792

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
75.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.084792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
12  15  8
13  16  8
15  17  8
16  17  8
8  12  8
8  13  8

$$$$
