1550489
 OpenBabel05082101102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1550489

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
137

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHAQQAAAACADBAAQBAALAAACkADBnRAAAAAAAAgkIAIAYABCAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyrimidine-2-thione

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrimidine-2-thione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-pyrimidine-2-thione

>  <PUBCHEM_IUPAC_NAME>
1H-pyrimidine-2-thione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrimidine-2-thione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pyrimidine-2-thione

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)

>  <PUBCHEM_IUPAC_INCHIKEY>
HBCQSNAFLVXVAY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-1.1

>  <PUBCHEM_EXACT_MASS>
112.009519

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H4N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=S)N=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=S)N=C1

>  <PUBCHEM_CACTVS_TPSA>
56.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.009519

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

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

$$$$
