70680592
  -OEChem-06201302562D

 28 28  0     1  0  0  0  0  0999 V2000
    5.5929    1.3832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.4322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8530    0.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2839    0.4322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5929    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0609   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    1.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -0.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    0.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946    1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    2.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817    1.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -1.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  1  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
272

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADTzlwAaCCALAAggIAACQCAAAAABAABAAAIGIAAACEBwggCAEQAAHMACwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NO5S/c1-3(10)5(8(13)14)6-9-4(2-15-6)7(11)12/h3-6,9-10H,2H2,1H3,(H,11,12)(H,13,14)/t3-,4?,5-,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QEKZWIZRLLRHML-UEPKTDPCSA-N

> <PUBCHEM_EXACT_MASS>
235.051444

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
235.25752

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1NC(CS1)C(=O)O)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H]([C@@H]1NC(CS1)C(=O)O)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.051444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  15  3
12  2  5
8  16  5
9  13  5

$$$$