667493
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 O   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
    3.7320   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    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
    4.5981   -0.6900    0.0000 C   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
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6200    0.0000 H   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
    4.3520    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667493

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQQAAAACAiBgAADAALAAACMACVSUACAAAAAAgkACAAAAECAAAAAAQAAAAAIEQIAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-thioxo-1H-pyrimidin-4-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2-sulfanylidene-1<I>H</I>-pyrimidin-4-one

>  <PUBCHEM_IUPAC_NAME>
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-thioxo-1H-pyrimidin-4-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

>  <PUBCHEM_IUPAC_INCHIKEY>
HWGBHCRJGXAGEU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.2

>  <PUBCHEM_EXACT_MASS>
142.020084

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)NC(=S)N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)NC(=S)N1

>  <PUBCHEM_CACTVS_TPSA>
73.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.020084

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

$$$$
