67763027
  -OEChem-05072419212D

 23 22  0     1  0  0  0  0  0999 V2000
    2.5284    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    4.7382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    4.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    3.7872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2839    3.7872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5929    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    4.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    3.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    5.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    2.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415    3.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    3.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    4.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67763027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylthiazolidine-4-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-thiazolidinecarboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-ethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylthiazolidine-4-carboxylic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO2S.ClH/c1-2-5-7-4(3-10-5)6(8)9;/h4-5,7H,2-3H2,1H3,(H,8,9);1H

> <PUBCHEM_IUPAC_INCHIKEY>
KPDOVNIVTWYXNS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
197.0277275

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12ClNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
197.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1NC(CS1)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1NC(CS1)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.0277275

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6  9  3
7  10  3

$$$$