8271
  -OEChem-05112410182D

 32 33  0     1  0  0  0  0  0999 V2000
    2.0000    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    2.8660   -1.2990    0.0000 N   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
    3.7320    0.2010    0.0000 C   0  0  3  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
    2.8660   -0.2990    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
    2.2320    1.0670    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
    5.2320    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
    2.0000   -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
    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
    1.6900   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3360    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 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADgCBmAQzAIPAAACIAiFSEAACAAAgAAAIiAEIAIiIIDqI1RGEIAAohyIIiAcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-1-methyl-5-phenyl-hexahydropyrimidine-2,4,6-trione

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-1-methyl-5-phenyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ALARQZQTBTVLJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
246.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  16  8
14  17  8
16  18  8
17  18  8
6  7  3
8  13  8
8  14  8

$$$$