4994
  -OEChem-04252407192D

 25 25  0     0  0  0  0  0  0999 V2000
    5.4641    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADgTBgAQCAALAAACIAKFWUAAAAAAgAgAIAIEIAEgAABoIgAAEAAAAggAAAMAAAAALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-diethyl-1H-pyridine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-diethyl-1H-pyridine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-diethyl-1<I>H</I>-pyridine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3,3-diethyl-1H-pyridine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-diethyl-1H-pyridine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-diethyl-1H-pyridine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NZASCBIBXNPDMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
167.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
167.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(=O)C=CNC1=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C(=O)C=CNC1=O)CC

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$