644675
  -OEChem-04262408472D

 31 33  0     0  0  0  0  0  0999 V2000
    4.4487   -0.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    0.1559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590   -1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426   -0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644675

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgBwAAAHgQAQAAACAyF0ACyz4IABAqMACVSWHDDCZAhKhBIiBoGbIgMJiLksZuEMixkxBHo6AewQAAAAEAAACAAIAAAgAAAQABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-oxo-1,3-benzoxathiol-5-yl)-<I>N</I>-thiophen-2-ylsulfonylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-oxidanylidene-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-keto-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9NO5S3/c1-8(15)14(22(17,18)12-3-2-6-20-12)9-4-5-10-11(7-9)21-13(16)19-10/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GEUQHFHLRHDTPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
354.96428591

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9NO5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(C1=CC2=C(C=C1)OC(=O)S2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(C1=CC2=C(C=C1)OC(=O)S2)S(=O)(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.96428591

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  18  8
12  14  8
13  17  8
14  15  8
15  17  8
18  20  8
2  11  8
2  21  8
20  21  8
3  14  8
3  22  8
4  15  8
4  22  8

$$$$