5484207
  -OEChem-04262416352D

 26 28  0     1  0  0  0  0  0999 V2000
    7.7157   -1.3502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712    1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    0.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668   -0.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6668   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698    0.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956   -1.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -0.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    0.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.5043    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 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWIAAAAgAAAAAAAAAEAAAAAAHgQQCAAACCzFwASACALAAgioAaDyTAAAAABgABAICIGYAFgCAAAgACAAQAAAEAAYAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>S</I>)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2E,4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4S)-2-(6-oxidanylidene-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4S)-2-(6-keto-1,3-benzothiazol-2-ylidene)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,13H,4H2,(H,15,16)/b10-9+/t7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWJYWBVPCGUPLO-KOUNZKNHSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
279.99763447

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(=C2N=C3C=CC(=O)C=C3S2)S1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](N/C(=C\2/N=C3C=CC(=O)C=C3S2)/S1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.99763447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
2  11  8
2  13  8
7  11  8
7  14  8
8  12  5

$$$$