67429408
  -OEChem-04192410122D

 30 30  0     1  0  0  0  0  0999 V2000
    3.5929    7.0930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    2.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    6.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    5.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    6.1420    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5929    7.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    1.2872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8754    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    5.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    5.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    7.7096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    7.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    4.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    5.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    6.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  1  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67429408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-thiazolidine-2-carboxylic acid;thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-thiazolidinecarboxylic acid;4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-thiazolidine-4-carboxylic acid;(2<I>S</I>)-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,3-thiazolidine-4-carboxylic acid;(2S)-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-thiazolidine-4-carboxylic acid;(2S)-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-thiazolidine-2-carboxylic acid;thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C4H7NO2S/c6-4(7)3-1-8-2-5-3;6-4(7)3-5-1-2-8-3/h2*3,5H,1-2H2,(H,6,7)/t;3-/m.0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WUORXTZGCRHGGE-HVDRVSQOSA-N

> <PUBCHEM_EXACT_MASS>
266.03949928

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSC(N1)C(=O)O.C1C(NCS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CS[C@H](N1)C(=O)O.C1C(NCS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.03949928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  16  5
9  15  3

$$$$