23690439
 OpenBabel05082101102D

 31 30  0  0  1  0  0  0  0  0999 V2000
    4.5981   -3.0490    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 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
 14 25  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
M  CHG  2   1   1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
23690439

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
330

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMCAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADwCBgAADAALAAAAoAAEQNAAAAAEAAAABAAEAAAEAABoIyAAEAAAAAAAAAAEYAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5-ethyl-4,6-dioxo-5-sec-butyl-1H-pyrimidin-2-olate

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5-ethyl-4,6-diketo-5-sec-butyl-1H-pyrimidin-2-olate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O3.Na/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);/q;+1/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
QORQZMBCPRBCAB-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
234.098037

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H15N2NaO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
81.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.098037

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  9  3
8  12  3

$$$$
