2479
 OpenBabel05082101102D

 31 31  0  0  1  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
    4.2320    1.0670    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
    3.7320    1.9330    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
    5.2320    1.0670    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
    4.2320    2.7990    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
    4.5420    0.5301    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
    3.2571    2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.6870    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
    4.7690    2.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    3.1090    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
  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  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  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
M  END
>  <PUBCHEM_COMPOUND_CID>
2479

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAAAIAAEQEAAAAAAAAAAAAAEAAACAABoIwAAEAAAIBSIAAAEYAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-5-sec-butyl-barbituric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

>  <PUBCHEM_IUPAC_INCHIKEY>
ZRIHAIZYIMGOAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
212.116092

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
75.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.116092

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
