39065
  -OEChem-05132413122D

 25 26  0     0  0  0  0  0  0999 V2000
    2.8660   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQAAAADATBmAQzBoLABACoAjBnVAQCCAAgIAAIiIAOCJiMJiKEMRqCOCCkwhEIqAeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3-methylphenoxy)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-methylphenoxy)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-methylphenoxy)-1<I>H</I>-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
5-(3-methylphenoxy)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-methylphenoxy)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-methylphenoxy)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
HJQILFPVRNHTIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
202.074227566

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
202.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)OC2=CNC(=O)N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)OC2=CNC(=O)N=C2

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.074227566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  13  8
10  14  8
3  13  8
3  15  8
4  14  8
4  15  8
5  7  8
5  8  8
6  7  8
6  9  8
8  11  8
9  11  8

$$$$