49719832
  -OEChem-05102412032D

 31 33  0     0  0  0  0  0  0999 V2000
    4.6783    1.4621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -1.9882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -2.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713   -0.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49719832

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB4AAAHgQQAAAACAyF1gCxkZLIEAisAaVydAAD8KllCDlJmB0wQMiIIDrgnRGEAYAokQJoyWcYCQAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(2-thienyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(7-oxo-5,6-dihydro-4<I>H</I>-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(7-oxidanylidene-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(7-keto-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-2-(2-thienyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O2S2/c16-10-5-1-4-9-12(10)19-13(14-9)15-11(17)7-8-3-2-6-18-8/h2-3,6H,1,4-5,7H2,(H,14,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GSUUTNVNXBRYQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
292.03401998

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C(=O)C1)SC(=N2)NC(=O)CC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C(=O)C1)SC(=N2)NC(=O)CC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.03401998

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  11  8
1  13  8
10  11  8
16  17  8
17  18  8
18  19  8
2  16  8
2  19  8
5  10  8
5  13  8

$$$$