12748
 OpenBabel05082101102D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2601    0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12748

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
46.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQAAAAACAiFVgSmgRIIEAikAQRjRAAA8KBRCjgAQBQYIAAAAAAgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylthiazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methylthiazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_NAME>
4-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-1,3-thiazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylthiazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QMHIMXFNBOYPND-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
99.01427

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
99.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC=N1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC=N1

>  <PUBCHEM_CACTVS_TPSA>
41.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.01427

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
1  5  8
1  6  8
2  3  8
2  6  8
3  5  8

$$$$
