5838
  -OEChem-04262414442D

 33 34  0     0  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  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
    5.2320    1.0670    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
    3.2320    1.0670    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
    4.2320    2.7990    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
    2.8660   -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
    5.1244    0.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    2.3315    0.0000 H   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
    5.8147    3.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    3.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    3.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    3.0111    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
    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
    2.3291   -1.6090    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
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAAAAAAAAHgAQAAAADgCBgAADAALAAACIAiFSEAAAAAAgAAAACAEAAAiAABoIwQAEAAAIhSIIAAMYiMCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(cyclohexen-1-yl)-5-ethyl-hexahydropyrimidine-2,4,6-trione

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(cyclohexen-1-yl)-5-ethyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WTYGAUXICFETTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
236.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.11609238

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$