54612624
  -OEChem-04262415202D

 22 21  0     1  0  0  0  0  0999 V2000
    3.5929    2.6736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    5.2902    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4842    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    2.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2839    1.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5929    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    3.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    2.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8911    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
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  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 15  1  0  0  0  0
  8 11  1  6  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 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
54612624

> <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>
AAADccBiOCBAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HNENRQXUWDXDOL-CGLOMXEHSA-N

> <PUBCHEM_EXACT_MASS>
214.01499822

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NNaO4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
214.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(NC(CS1)C(=O)O)C(=O)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(N[C@@H](CS1)C(=O)O)C(=O)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.01499822

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  11  6
9  13  6

$$$$