5193
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    2.2680   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    1.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    2.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5193

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAACIACFSEAAAAAAgAAAIAAEAAAiAABoIwQAEAAAIhSIAAAEYiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

>  <PUBCHEM_IUPAC_INCHIKEY>
KQPKPCNLIDLUMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
238.131742

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.28

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

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

>  <PUBCHEM_CACTVS_TPSA>
75.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.131742

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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  10  3

$$$$
