21265417
  -OEChem-06282409282D

 13 13  0     1  0  0  0  0  0999 V2000
    2.6723    1.2007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21265417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
145

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACACFwACAAALAAAQIAAEQEAAAAAAAAAAAAAEAAAAAABAAgAAEAAAAFCCAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-sulfanylpyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-mercaptopyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-sulfanylpyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_NAME>
3-sulfanylpyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-sulfanylpyrrolidine-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercaptopyrrolidine-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NO2S/c6-3-1-2(8)4(7)5-3/h2,8H,1H2,(H,5,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
PCLITYPZCQBLAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
131.00409958

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
131.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)NC1=O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(=O)NC1=O)S

> <PUBCHEM_CACTVS_TPSA>
47.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.00409958

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  3

$$$$
