4737
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    1.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4737

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
305

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAAAIAAEQEAAAAAAAAAAAAAEAAACAABoIwAAEAAAIBSIAAAEYiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-5-(1-methylbutyl)barbituric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

>  <PUBCHEM_IUPAC_INCHIKEY>
WEXRUCMBJFQVBZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
226.131742

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC

>  <PUBCHEM_CACTVS_TPSA>
75.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.131742

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
7  12  3

$$$$
