70680593
  -OEChem-05251310472D

 21 21  0     1  0  0  0  0  0999 V2000
    5.4150    0.9255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7240   -0.0255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4150    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502    1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.7163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4404    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 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  1  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAggACAEQAACEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-(carboxymethyl)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-(carboxymethyl)-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-(carboxymethyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-(2-hydroxy-2-oxoethyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(carboxymethyl)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO4S/c8-5(9)1-4-7-3(2-12-4)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3?,4-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVHJAFASIMQEPY-SRBOSORUSA-N

> <PUBCHEM_EXACT_MASS>
191.025229

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.20496

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(N[C@H](S1)CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.025229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  10  5
8  11  3

$$$$