57812800
  -OEChem-05062419352D

 24 24  0     1  0  0  0  0  0999 V2000
    5.5929    1.1688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -0.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -1.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.3701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.2177    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839    0.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5929    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392   -0.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    0.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673    1.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898    2.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3862    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 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  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
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
245

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACABAgACAEQAAEEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-2-ethylthiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-2-ethylthiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-2-ethyl-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-2-ethyl-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-2-ethyl-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-2-ethylthiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO4S/c1-2-7(6(11)12)8-4(3-13-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QUUYHBPSMHDNHZ-LRYVRFSDSA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
205.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
205.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(NC(CS1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(N[C@@H](CS1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.04087901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  3
8  13  6

$$$$