526853
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    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
    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
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5826    0.0000 H   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
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526853

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQQAAAACAzFwASCAALAAAiIAIRSQAAAAAAgAhAAAICIAEgAAAAAACAEAAAAEACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dihydro-2<I>H</I>-1,4-thiazin-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YJSKAAVPUSXIPL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
143.040485

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CSCCN1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CSCCN1

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.040485

>  <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

$$$$
