70042112
  -OEChem-05052415582D

 22 22  0     1  0  0  0  0  0999 V2000
    5.5929    0.9255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.0255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9019   -0.0255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5929    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -0.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368   -0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  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 18  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
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70042112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCzFwASCCALAAggIAICQCAAAAABAABAAAIGIAAACAAgggCAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-oxopropanoyl)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,2-dioxopropyl)-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-oxopropanoyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-oxopropanoyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-oxidanylidenepropanoyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyruvoylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO4S/c1-3(9)5(10)6-8-4(2-13-6)7(11)12/h4,6,8H,2H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NMOQLWDMPMIVBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
203.02522894

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
203.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(=O)C1NC(CS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C(=O)C1NC(CS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.02522894

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  11  3
8  10  3

$$$$