9508
  -OEChem-11242522252D

 17 17  0     0  0  0  0  0  0999 V2000
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACAiBAAADAALAAACoASRiVAAAAAAgAgAACAAQABiAAAAAAQAAAAAAFAIIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,6-dimethyl-1<I>H</I>-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,6-dimethyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
WHEQVHAIRSPYDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
124.063662883

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
124.14

> <PUBCHEM_SMILES>
CC1=CC(=NC(=O)N1)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC(=NC(=O)N1)C

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.063662883

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  4  8
2  9  8
3  6  8
3  9  8
4  5  8
5  6  8

$$$$
