22302524
  -OEChem-05122404382D

 21 20  0     1  0  0  0  0  0999 V2000
    3.5929    2.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    1.2872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5929    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.2872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3328    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    0.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.1648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22302524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
195

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
thiazolidine-2,4-dicarboxylic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
thiazolidine-2,4-dicarboxylic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-thiazolidine-2,4-dicarboxylic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
1,3-thiazolidine-2,4-dicarboxylic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-thiazolidine-2,4-dicarboxylic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiazolidine-2,4-dicarboxylic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NO4S.H2O/c7-4(8)2-1-11-3(6-2)5(9)10;/h2-3,6H,1H2,(H,7,8)(H,9,10);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
FGQGIULHTAHHEZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
195.02014356

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
195.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(S1)C(=O)O)C(=O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(NC(S1)C(=O)O)C(=O)O.O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.02014356

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
8  11  3

$$$$