57812776
  -OEChem-05062420472D

 25 25  0     1  0  0  0  0  0999 V2000
    5.5929    1.0143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    1.3504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -0.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.0632    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839    0.0632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5929    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392   -0.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016    1.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-2-[(methylthio)methyl]thiazolidine-2,4-dicarboxylic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-2-[(methylthio)methyl]thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO4S2/c1-13-3-7(6(11)12)8-4(2-14-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-,7?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMHXBTNKUUDDTP-LRYVRFSDSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
237.01295018

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
237.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1(NC(CS1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCC1(N[C@@H](CS1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.01295018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
8  11  3
9  13  6

$$$$