14148199
 OpenBabel05082101102D

 35 34  0  0  1  0  0  0  0  0999 V2000
    5.7320   -2.2320    0.0000 Na  0  3  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
    2.2680   -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
    4.8660   -1.7320    0.0000 N   0  5  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
    4.0000   -0.2321    0.0000 C   0  0  3  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
    4.8660   -0.7321    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
    5.5000    0.6340    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
    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
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 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 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
14148199

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
370

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMCAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAACIACFSEAAAAAAgAAAIAAEAAAiAABoIwQAEAAAIhSIAAAEYiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5-allyl-5-(1-methylbutyl)hexahydropyrimidin-3-ide-2,4,6-trione

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;5-pentan-2-yl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;5-pentan-2-yl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione

>  <PUBCHEM_IUPAC_NAME>
sodium;5-pentan-2-yl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5-pentan-2-yl-5-prop-2-enyl-pyrimidin-3-ide-2,4,6-trione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5-allyl-5-(1-methylbutyl)hexahydropyrimidin-3-ide-2,4,6-trione

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O3.Na/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);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
AXXJTNXVUHVOJW-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
260.113687

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H17N2NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
260.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C1(C(=O)NC(=O)[N-]C1=O)CC=C.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)C1(C(=O)NC(=O)[N-]C1=O)CC=C.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
64.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.113687

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  5  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  10  3
8  13  3

$$$$
