23676152
 OpenBabel05082101102D

 34 33  0  0  1  0  0  0  0  0999 V2000
    4.5981   -3.4820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9820    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    0.8840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    2.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    3.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  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
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  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  CHG  2   1   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23676152

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMCAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAAAoAAEQNAAAAAEAAAABAAEAAAEAABoIyAAEAAAAAAAAAAEYiAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5-ethyl-5-(1-methylbutyl)-4,6-dioxo-1H-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_CAS_NAME>
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1<I>H</I>-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_NAME>
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5-ethyl-4,6-bis(oxidanylidene)-5-pentan-2-yl-1H-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5-ethyl-4,6-diketo-5-(1-methylbutyl)-1H-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18N2O3.Na/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);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
QGMRQYFBGABWDR-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
248.113687

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H17N2NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]

>  <PUBCHEM_CACTVS_TPSA>
81.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.113687

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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  4  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  10  3
8  11  3

$$$$
