68118423
  -OEChem-05191307352D

 28 28  0     1  0  0  0  0  0999 V2000
    5.5929    0.7455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.1545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0824    1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.2056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839   -0.2056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8530   -0.5146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5929    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.4134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426   -0.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6673   -1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4329    0.7953    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
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68118423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAgoIAACQCAAAAABAABAAAIGIAAACAAAgACAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-acetoxysulfanylethyl)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(acetyloxythio)ethyl]-4-thiazolidinecarboxylic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(acetoxythio)ethyl]thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NO4S2/c1-4(15-13-5(2)10)7-9-6(3-14-7)8(11)12/h4,6-7,9H,3H2,1-2H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
SQFDPDPDSORYJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
251.0286

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
251.32312

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1NC(CS1)C(=O)O)SOC(=O)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.0286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  12  3
8  7  3
9  13  3

$$$$