162292
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162292

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
126

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAyB1gSGgRIIEAisAYRxRAAA8KB1CDgAWBU4QEgAIBpggAAEAYAgAABISUIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methylthiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methyl-5-thiazolyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methyl-1,3-thiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(4-methyl-1,3-thiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methyl-1,3-thiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methylthiazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NOS/c1-4-6(5(2)8)9-3-7-4/h3H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MBLHLRLBSIWLMG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
141.024835

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
141.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=N1)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=N1)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
58.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.024835

>  <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>
1  4  8
1  9  8
3  5  8
3  9  8
4  5  8

$$$$
