91947
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91947

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADAzBnwQvkJYIEACoA5Z3ZACAgCk1AKABWCE4RFiAKJpAyMAEBYhoAALISeIAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dimethylpyrimidin-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dimethyl-5-pyrimidinyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dimethylpyrimidin-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2,4-dimethylpyrimidin-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dimethylpyrimidin-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dimethylpyrimidin-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10N2O/c1-5-8(6(2)11)4-9-7(3)10-5/h4H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ULFYOIKCNJOCFW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
150.079313

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=NC=C1C(=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=NC=C1C(=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
42.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.079313

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  5  8
2  7  8
3  6  8
3  7  8
4  5  8
4  6  8

$$$$
