79793
  -OEChem-05181320012D

 16 16  0     0  0  0  0  0  0999 V2000
    4.2601    2.1744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.9143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
228

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQACAAAAADFwASACAMAAggMAAGQGAAAAABAABgAAACIAAACAAAAACAAAAAABgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-oxo-2-thioxo-thiazolidin-3-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-oxo-2-sulfanylidene-3-thiazolidinyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-keto-2-thioxo-thiazolidin-3-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
JGRMXPSUZIYDRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
190.971085

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
191.2281

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)N(C(=S)S1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)N(C(=S)S1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.971085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$