68867105
  -OEChem-04192416292D

 23 22  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
    1.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    6.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    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  0  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
    1.3681    6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    5.8548    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
    3.0929    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    0.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    1.5393    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
    1.6781    6.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    6.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    5.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    6.0448    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 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  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 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68867105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
acetic acid;1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid;1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO2S.C2H4O2/c6-4(7)3-1-8-2-5-3;1-2(3)4/h3,5H,1-2H2,(H,6,7);1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
RLAJABUXJGNFLL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
193.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
193.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O.C1C(NCS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.C1C(NCS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.04087901

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  10  3

$$$$