69912427
  -OEChem-05201316582D

 18 18  0     1  0  0  0  0  0999 V2000
    4.9467    0.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -0.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -1.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.2578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6377   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -0.6932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3590    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -1.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942   -0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5396   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  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
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69912427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
195

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACADFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAgAACAEQAACEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
thiazolidine-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
thiazolidine-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,3-thiazolidine-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-thiazolidine-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiazolidine-2,5-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NO4S/c7-4(8)2-1-6-3(11-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
MHYDCGKGQSLYRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
177.009579

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
177.17838

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(SC(N1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(SC(N1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.009579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  10  3
9  11  3

$$$$