70662360
  -OEChem-05142414222D

 21 20  0     0  0  0  0  0  0999 V2000
    3.0213    2.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    2.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8504    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  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70662360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACADFwASACALAAgiIACDWWAAAAABAAgAICIAIAEAABAAAAAAAEAAAAgAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;3H-thiazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;3H-thiazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;3<I>H</I>-1,3-thiazol-2-one

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;3H-1,3-thiazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;3H-1,3-thiazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;4-thiazolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.C3H3NOS/c5-3(6)1-2-4(7)8;5-3-4-1-2-6-3/h1-2H,(H,5,6)(H,7,8);1-2H,(H,4,5)/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
OTOIUXDLFYNIEO-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
217.00449350

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
217.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=O)N1.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=O)N1.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.00449350

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  10  8
1  9  8
7  8  8
7  9  8
8  10  8

$$$$