134340
  -OEChem-05142403412D

 19 19  0     1  0  0  0  0  0999 V2000
    5.1350    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgQACAAACCjFwASACAIAAggoAQCwDAQAAAAAABAAAAGQAAACAAAgAAAAQAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dihydro-2<I>H</I>-1,4-thiazine-3,5-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
XIVVIYYWXOMYOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
189.00957888

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
189.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(N=C(CS1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N=C(CS1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.00957888

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  11  3

$$$$