68937173
  -OEChem-05102416002D

 25 24  0     1  0  0  0  0  0999 V2000
    3.3184    0.0000    0.0000 Zn  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
    4.8530    3.4782    0.0000 C   0  0  0  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
    5.5961    4.1473    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
    6.5472    3.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    3.1748    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
    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
    3.0929    2.5794    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
    5.8872    4.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    4.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    3.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    3.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    4.4279    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
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_CID>
68937173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAACAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAggCAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-propylthiazolidine-4-carboxylic acid;zinc

> <PUBCHEM_IUPAC_CAS_NAME>
2-propyl-4-thiazolidinecarboxylic acid;zinc

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc

> <PUBCHEM_IUPAC_NAME>
2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-propylthiazolidine-4-carboxylic acid;zinc

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO2S.Zn/c1-2-3-6-8-5(4-11-6)7(9)10;/h5-6,8H,2-4H2,1H3,(H,9,10);

> <PUBCHEM_IUPAC_INCHIKEY>
ZDDWVIVGIOWARJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
238.995842

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO2SZn

> <PUBCHEM_MOLECULAR_WEIGHT>
240.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1NC(CS1)C(=O)O.[Zn]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1NC(CS1)C(=O)O.[Zn]

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.995842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  8  3
7  11  3

$$$$