9819173
  -OEChem-04232418122D

 21 21  0     1  0  0  0  0  0999 V2000
    5.5929    1.3368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.3858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839    0.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5929    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    0.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614    1.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8486   -0.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5543    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 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  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 14  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 12  1  6  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9819173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCAKCGQZNBEITC-FWRGRRDFSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
191.02522894

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(NC(CS1)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(N[C@@H](CS1)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.02522894

> <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  3
8  12  6

$$$$