3567331
  -OEChem-05241310252D

 41 42  0     0  0  0  0  0  0999 V2000
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    3.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.4330    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 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  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
  5  8  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3567331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAAAAAADIjBGAQzwIMAAACIAiRCUACCAAAhAgAIiAAIZIiIICLAkZGEIAhohgLIyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-4,4,6-trimethyl-1-(p-tolyl)pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-4,4,6-trimethyl-1-(4-methylphenyl)-2-pyrimidinone

> <PUBCHEM_IUPAC_NAME>
3-ethyl-4,4,6-trimethyl-1-(4-methylphenyl)pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-4,4,6-trimethyl-1-(4-methylphenyl)pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-4,4,6-trimethyl-1-(p-tolyl)pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2O/c1-6-17-15(19)18(13(3)11-16(17,4)5)14-9-7-12(2)8-10-14/h7-11H,6H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
XXDYSGXYIUTCND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
258.173213

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
258.35868

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)N(C(=CC1(C)C)C)C2=CC=C(C=C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)N(C(=CC1(C)C)C)C2=CC=C(C=C2)C

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.173213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$